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59th Conference on Chemical Research Program ................................................................................................. 1

Welch Conference on Chemical Research 1957-2015 .......................................................................................... 3

Welch Award Recipients 1972-2015 .................................................................................................................... 5

Hackerman Award Recipients 2002-2015 ............................................................................................................ 6

Principal Investigators Listed Alphabetically ....................................................................................................... 7

Abstracts of Current Investigations..................................................................................................................... 12

Publications Reported During 2014-2015 ........................................................................................................ 128

1

THE ROBERT A. WELCH FOUNDATION 59TH CONFERENCE ON CHEMICAL RESEARCH

“NEXT GENERATION MEDICINE”

Monday, October 26, 2015 8:30 WILHELMINA E. ROBERTSON, Chairman of the Board of Directors 8:35 JOSEPH L. GOLDSTEIN, UT Southwestern Medical Center, Program Chairman

8:40 DAVID BOTSTEIN, Calico Life Sciences, Session Leader

SESSION I

8:45 ERIC S. LANDER, Broad Institute / Massachusetts Institute of Technology “Understanding the Human Genome”

9:15 Key question from Session Leader

9:20 JENNIFER DOUDNA, University of California, Berkeley “CRISPR/Cas System”


9:55 GERALD M. RUBIN, Howard Hughes Medical Institute / Janelia Research Campus “A Molecular Geneticist’s Approach to Understanding the Fly Brain”


10:30 Break

10:45 KARL DEISSEROTH, Stanford University “Optogenetics”


11:20 ERIC N. OLSON, UT Southwestern Medical Center Mining the Muscle Microproteome”


11:55 LUNCH

1:15 HUDA Y. ZOGHBI, Baylor College of Medicine, Session Leader

SESSION II

1:20 STEVEN L. MCKNIGHT, UT Southwester Medical Centern “Discovery of a Neuroprotective Chemical”


1:55 RUDOLF JAENISCH, Massachusetts Institute of Technology “iPS Cell Technology, Gene Editing and Disease Research”


2:30 Break

2:45 ZHIJIAN (JAMES) CHEN, UT Southwestern Medical Center “Immune and Autoimmune Responses to Cytosolic DNA”


3:20 Adjourn

2

Tuesday, October 27, 2015

8:30 MICHAEL S. BROWN, UT Southwestern Medical Center, Session Leader

SESSION III

8:35 HARRY C. DIETZ, Johns Hopkins University “Pathogenesis and Treatment of Fibrotic Conditions”


9:10 HELEN HOBBS, UT Southwestern Medical Center “Genetics of Fatty Liver Disease: Ancient Mutations for a Common Disease”


9:45 RICHARD LIFTON, Yale University “Biochemical Mechanisms Causing Hypertension”


10:20 Break

10:35 VAMSI K. MOOTHA, Massachusetts General Hospital / HHMI “Mitochondrial Parts, Pathways and Pathogenesis”


11:10 STEPHEN C. HARRISON, Harvard Medical School “Antibody Affinity Maturation and Virus Escape: Structural Biology of an Evolutionary ‘Arms Race’”

2015 Welch Awardee Lecture

11:50 LUNCH

1:15 TITIA DE LANGE, Rockefeller University, Session Leader

SESSION IV

1:20 WILLIAM G. KAELIN, Dana-Farber Cancer Center “Oxygen Sensing and Cancer”


1:55 KEVAN M. SHOKAT, University of California, San Francisco / HHMI “Chemical Strategies for Drugging K-Ras: Covalent Modifiers and Neo-Substrates”


2:30 Break

2:45 CHARLES L. SAWYERS, Memorial Sloan Kettering Cancer Center “Hormone Therapy for Prostate Cancer”


3:20 TASUKU HONJO, Kyoto University “Cancer Immunotherapy by PD-1 Blockade”


3:55 Adjourn

3

THE ROBERT A. WELCH FOUNDATION CONFERENCES ON CHEMICAL RESEARCH

1957 – 2015

YEAR PRESIDING CHAIR CONF. NO. CONFERENCE TITLE

1957 P. J. W. Debye 1 The Structure of the Nucleus

1958 P. J. W. Debye 2 Atomic Structure

1959 Henry Eyring 3 Molecular Structure

1960 Roger Adams 4 Molecular Structure and Organic Reactions

1961 C. Glen King 5 Molecular Structure and Biochemical Reactions

1962 Glenn T. Seaborg 6 Topics in Modern Inorganic Chemistry

1963 Henry Eyring 7 Modern Developments in Analytical Chemistry

1964 Wendell M. Stanley 8 Selected Topics in Modern Biochemistry

1965 Arthur C. Cope 9 Organometallic Compounds

1966 P. J. W. Debye 10 Polymers

1967 Henry Eyring 11 Radiation and the Structure of Matter

1968 Roger Adams 12 Organic Synthesis

1969 Glenn T. Seaborg 13 The Transuranium Elements – The Mendeleev Centennial

1970 W. O. Baker 14 Solid State Chemistry

1971 E. J. Corey 15 Bio-Organic Chemistry and Mechanisms

1972 Henry Eyring 16 Theoretical Chemistry

1973 C. S. Marvel 17 Organic-Inorganic Reagents in Synthetic Chemistry

1974 George W. Beadle 18 Immunochemistry

1975 W. O. Baker 19 Photon Chemistry

1976 Glenn T. Seaborg 20 American Chemistry – Bicentennial

1977 Glenn T. Seaborg 21 Cosmochemistry

1978 Henry Eyring 22 Chemistry of Future Energy Resources

1979 W. O. Baker 23 Modern Structural Methods

1980 Henry Eyring 24 The Synthesis, Structure and Function of Biochemical Molecules

1981 W. O. Milligan 25 Heterogeneous Catalysis

1982 C. S. Marvel 26 Synthetic Polymers

1983 E. J. Corey 27 Stereospecificity in Chemistry and Biochemistry

1984 William N. Lipscomb, Jr. 28 Chemistry in Texas: The 30th

1985

Year of The Welch Foundation

Paul Berg 29 Genetic Chemistry: The Molecular Basis of Heredity

1986 Norman Hackerman 30 Advances in Electrochemistry

4

YEAR PRESIDING CHAIR CONF. NO. CONFERENCE TITLE

1987 Emil T. Kaiser 31 Design of Enzymes and Enzyme Models

1988 W. O. Baker 32 Valency

1989 Joseph Goldstein 33 Membrane Proteins: Targeting and Transduction

1990 Glenn T. Seaborg 34 Fifty Years with Transuranium Elements

1991 E. J. Corey 35 Chemistry at the Frontiers of Medicine

1992 William N. Lipscomb, Jr. 36 Regulation of Proteins by Ligands

1993 Peter B. Dervan 37 40 Years of the DNA Double Helix

1994 Yuan T. Lee 38 Chemical Dynamics of Transient Species

1995 W. O. Baker Robert A. Laudise

39 Nanophase Chemistry

1996 Norman Hackerman Richard E. Smalley

40 Chemistry on the Nanometer Scale

1997 Glenn T. Seaborg Darleane C. Hoffman

41 The Transactinide Elements

1998 Joseph L. Goldstein 42 The New Biochemistry: Macromolecular Machines

1999 E. J. Corey 43 Synthetic and Biological Chemistry

2000 William N. Lipscomb, Jr. 44 Macromolecular Structures and Function

2001 Peter B. Dervan 45 Chemistry for the 21st

2002

Century

Yuan T. Lee 46 Advances in Quantum Chemistry

2003 Norman Hackerman 47 Chemistry in Texas: Fifty Years of The Welch Foundation

2004 Marye Anne Fox 48 Chemistry of Self-Organized and Hybrid Materials

2005 Norman Hackerman Allan J. Bard

49 Charge Transfer at Electrodes and Biological Interfaces

2006 Joseph L. Goldstein 50 Exploring the complexity of Signaling Pathways

2007 Ahmed H. Zewail 51 Physical Biology – From Atoms to Cells

2008 William N. Lipscomb, Jr. 52 Biological Macromolecules: From Structure to Function

2009 Peter B. Dervan 53 Advances in Synthetic Chemistry

2010 Yuan T. Lee 54 Green Chemistry and Sustainable Energy

2011 Peter G. Schultz 55 From Molecules to Medicine

2012 Richard R. Schrock 56 Advances in Transition Metal Catalyzed Reactions

2013 Roger D. Kornberg 57 Large Problems in Life Chemistry

2014 Marye Anne Fox 58 Chemical Education

2015 Joseph L. Goldstein 59 Next Generation Medicine

5

WELCH AWARD RECIPIENTS 1972 - 2015

1972 Karl Folkers

1974 Albert Eschenmoser

1976 Neil Bartlett

1978 E. Bright Wilson

1980 Karl Sune D. Bergstrom

1981 Paul D. Bartlett

1982 Frank H. Westheimer

1983 Henry Taube

1984 Kenneth S. Pitzer

1985 Duilio Arigoni

1986 George C. Pimentel

1987 Harry G. Drickamer

1988 Richard B. Bernstein

1989 Norman R. Davidson

1990 William von Eggers Doering John D. Roberts

1991 Edwin G. Krebs Earl R. Stadtman

1992 Richard E. Smalley

1993 Gilbert Stork

1994 F. Albert Cotton Jack Halpern

1995 Robert H. Abeles Jeremy R. Knowles

1996 Koji Nakanishi

1997 Ahmed H. Zewail

1998 Pierre Chambon

1999 Richard N. Zare

2000 Sir Alan R. Battersby A. Ian Scott

2001 Roger D. Kornberg

2002 Harden M. McConnell

2003 Ronald Breslow

2004 Allen J. Bard

2005 George M. Whitesides

2006 Daniel E. Koshland, Jr.

2007 Noel S. Hush William H. Miller

2008 Alexander Rich

2009 Harry B. Gray

2010 JoAnne Stubbe Christopher T. Walsh

2011 John S. Waugh

2012 David E. Evans

2013 Louis E. Brus

2014 Robert G. Bergman

2015 Stephen C. Harrison

6

HACKERMAN AWARD RECIPIENTS

2002 - 2015

2002 Andrew R. Barron

2003 Xiaodong Wang

2004 Jianpeng Ma

2005 Zhijian J. Chen

2006 Paul S. Cremer

2007 Patrick G. Harran

2008 Francis T. F. Tsai

2009 Cecilia Clementi

2010 Kimberly A. Orth-Taussing

2011 Jason H. Hafner

2012 Oleg V. Ozerov

2013 Olafs Daugulis

2014 Benjamin P. Tu

2015 Stephan Link

PRINCIPAL INVESTIGATORS 2014 - 2015

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Abanov Artem G. A-1678 Addo-Mensha Alfred K. BS-1779 Ahn Jung-Mo AT-1595 Ally, Jr. William R. AX-1835 Alper Hal S. F-1753 Alto Neal M. I-1704 Alù Andrea F-1802 An Zhiqiang AU-0042 Anslyn Eric V. F-0046 Armstrong Daniel W. Y-0026 Atassi M. Zouhair Q-0007 Baker Aaron B. F-1836 Baldelli Steven E-1531 Balkus, Jr. Kenneth J. AT-1153 Ball Zachary C-1680 Bankaitis Vytas A. BE-0017 Bao Jiming E-1728 Bard Allen J. F-0021 Barondeau David P. A-1647 Barrick Jeffrey E. F-1780 Barron Andrew R. C-0002 Bartel Bonnie C-1309 Baughman Ray H. AT-0029 Begley Tadhg P. A-0034 Belkin Mikahil A. F-1705 Benedek Nicole A. F-1803 Bennett Matthew R. C-1729 Bergbreiter David E. A-0639 Bernal Ricardo A. AH-1649 Bevan John W. A-0747 Billups W. E. C-0490 Bittner Eric R. E-1337 Blount Paul I-1420 Bluemel Janet A-1706 Borden Weston T. B-0027 Brodbelt Jennifer S. F-1155 Bruick Richard K. I-1568 Burgess Kevin A-1121 Burgess Shawn C. I-1804 Chapman Walter G. C-1241 Chelikowsky James R. F-1837 Chen Banglin AX-1730 Chen Chuo I-1596 Chen Zheng AU-1731 Chen Zhijian J. I-1389 Chiang Cheng-Ming I-1805

Chiu Wah Q-1242 Chook Yuh Min I-1532 Chuang David T. I-1286 Clearfield Abraham A-0673 Clementi Cecilia C-1570 Cobb Melanie H. I-1243 Coffer Jeffery L. P-1212 Coltart Don M. E-1806 Conrad Nicholas K. I-1732 Contreras Lydia M. F-1756 Corey David R. I-1244 Cowley Alan H. F-0003 Cozzolino Anthony D-1838 Crooks Richard M. F-0032 Cuello Luis G. BI-1757 Dai Pengcheng C-1839 Dalby Kevin N. F-1390 Danuser Gaudenz I-1840 Darensbourg Donald J. A-0923 Darensbourg Marcetta Y. A-0924 Daugulis Olafs E-0044 De Brabander Jef K. I-1422 Deberardinis Ralph J. I-1733 DeMartino George N. I-1500 Dias H. V. Rasika Y-1289 Diehl Michael R. C-1625 Dong Guangbin F-1781 D'Orso Ivan I-1782 Downer Michael F-1038 Du Rui-Rui C-1682 Dunbar Kim R. A-1449 Dunning F. Barry C-0734 Echegoyen Luis AH-0033 Elber Ron F-1783 Ellington Andrew D. F-1654 Ellison Christopher J. F-1709 Estreicher Stefan K. D-1126 Falck J. Russell I-0011 Fan Donglei L. F-1734 Fast Walter F-1572 Findlater Michael D-1807 Finkelstein Ilya J. F-1808 Fitzpatrick Paul F. A-1245 Folden, III Charles M. A-1710 Foster Matthew S. C-1809 Frantz Doug E. AX-1735


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Futreal Andrew G-0040 Gabbaï François P. A-1423 Ganapathy Vadivel BI-0028 Ganesan Venkat F-1599 Garrard William T. I-0823 Gladysz John A. A-1656 Glasner Margaret E. A-1758 Gohil Vishal M. A-1810 Golding Ido Q-1758 Goldsmith Elizabeth J. I-1128 Goodenough John B. F-1066 Gorenstein David G. AU-1296 Green Kayla N. P-1760 Grigolini Paolo B-1577 Grishin Nick V. I-1505 Guloy Arnold M. E-1297 Gurha Priyatansh L-AU-0002 Gustafsson Jan-Åke E-0004 Hafner Jason H. C-1761 Halas Naomi J. C-1220 Halasyamani P. Shiv E-1457 Hall Michael B. A-0648 Hardy John C. A-1397 Harshey Raskia M. F-1811 Hart P. John AQ-1399 Hartgerink Jeffrey D. C-1557 Hase William L. D-0005 Heller Adam F-1131 Henkelman Graeme F-1841 Hibbs Ryan E. I-1812 Hiesinger Peter R. I-1657 Hilty Christian B. A-1658 Hinck Andrew P. AQ-1842 Hoffman David M. E-1206 Holliday Bradley J. F-1631 Hsieh Jenny I-1660 Hsu Julia W.P. AT-1843 Huang Huey W. C-0991 Hulet Randall G. C-1133 Humphery Simon B. F-1738 Hwang Gyeong S. F-1535 Igumenova Tatyana I. A-1784 Iverson Brent L. F-1188 Jacobson Allan J. E-0024 Jayaram Makkuni F-1274 Jiang Jean X. AQ-1507

Jiang Jin I-1603 Jiang Ning F-1785 Jiang Qui-Xing I-1684 Jiang Youxing I-1578 Jianping Jin AU-1711 Johnson Kenneth A. F-1604 Johnston Keith P. F-1319 Jones Richard A. F-0816 Kadish Karl M. E-0680 Kaplan Craig D. A-1763 Keatinge-Clay Adrian T. F-1712 Kerwin Sean M. F-1298 Kiang Ching-Hwa C-1632 Killian Thomas C. C-1844 Kim Chongwoo A. AQ-1813 Kim Tae-Kyung I-1786 Klein Douglas J. BD-0894 Klein William H. G-0010 Kliewer Steven I-1558 Ko Che Ming A-1358 Kohler Jennifer J. I-1686 Kolomeisky Anatoly B. C-1559 Kono Junichiro C-1509 Korgel Brian A. F-1464 Kouri Donald J. E-0608 Krische Michael J. F-0038 Kürti László I-1764 Laane Jaan A-0396 Lai Keji F-1814 Lambert David L. F-0634 Lambowitz Alan M. F-1607 Landes Christy F. C-1787 Larionov Oleg V. AX-1788 Lee James C. H-0013 Lee Seongmin F-1741 Lee T. Randall E-1320 Lei Xiangyang V-1815 Li Bing I-1713 Li Guigen D-1361 Li Pingwei A-1816 Li Wei C-1845 Li Xiaoqin (Elaine) F-1662 Lichti Roger L. D-1321 Lindahl Paul A. A-1170 Link Stephan C-1664 Liou Jen I-1789


9

Liu Hung-wen F-1511 Liu Jun AU-1714 Liu Qinghau I-1608 Liu Wenshe A-1715 Liu Xin I-1790 Liu Yi I-1560 Lockless Steve W. A-1742 Lou Jun C-1716 Lovely Carl J. Y-1362 Lubchenko Vassiliy E-1765 Lucchese Robert R. A-1020 Lum Lawrence I-1665 Lutkenhaus Jodie L. A-1766 Lyuksyutov Igor A-1688 Ma Jianpeng Q-1512 MacDonald Allan H. F-1473 MacDonnell Frederick M. Y-1301 MacMillian John B. I-1689 Makarov Dmitrii E. F-1514 Mangelsdorf David J. I-1275 Manjavacas Alejandro L-C-0004 Manthiram Arumugam F-1254 Marcotte Edward M. F-1515 Marshall Paul B-1174 Marti-Arbona Angel A. C-1743 Martin Caleb D. AA-1846 Martin Stephen F. F-0652 Masters Bettie Sue AQ-0012 Matouschek Andreas F-1817 Matsuda Seiichi P.T. C-1323 May Jeremy A. E-1744 Maynard Jennifer A. F-1767 McBride Kevin G-1847 Miljaníc Ognjen Š. E-1768 Milliron Delia J. F-1848 Mills Nancy S. W-0794 Mirzaei Hamid I-1849 Mittleman Daniel C-1850 Moore David D. Q-0022 Morosan Emilia C-1791 Mullins Charles B. F-1436 Musser Siegfried BE-1541 Nakar Vihang L-AU-0002 Nam Yunsun I-1851 Natelson Douglas C-1636 Natowitz Joseph B. A-0330

Naugle Donald G. A-0514 Nevidomskyy Andriy C-1818 Nicolaou Kyriacos C. C-1819 Niu Qian F-1255 Nordlander Peter J.A. C-1222 Norgard Michael V. I-1852 North Simon W. A-1405 Olson Eric N. I-0025 Olson John S. C-0612 Omary Mohammad A. B-1542 Onuchic José C-1792 Orth Kim I-1561 Ozerov Oleg V. A-1717 Pannell Keith H. AH-0546 Pasare Chandrashekhar I-1820 Pasquali Matteo C-1668 Pettitt B. Montgomery H-0037 Phillips Margaret A. I-1257 Poirier Lionel W. D-1523 Potts Patrick Ryan I-1821 Prasad B. V. Venkataram Q-1279 Prokai Laszlo BK-0031 Pu Han C-1669 Quiocho Florante A. Q-0581 Radhakrishnan Arun I-1793 Raizen Mark G. F-1258 Ranganathan Raman I-1366 Rao Hai AQ-1747 Raushel Frank M. A-0840 Ready Joseph M. I-1612 Reichl Linda E. F-1051 Ren Pengyu F-1691 Richmond Michael G. B-1093 Rimer Jeffrey D. E-1794 Rizo-Rey Jose I-1304 Robertus Jon D. F-1225 Rogachev Grigory A-1853 Romo Daniel A-1280 Rose Michael J. F-1822 Rosen Michael K. I-1544 Rosenbaum Daniel M. I-1770 Ross, Jr. Joseph H. A-1526 Russell Rick F-1563 Sacchettini James C. A-0015 Schmid Sandra L. I-1823 Scholtz J. Martin BE-1281


10

Schuessler Hans A. A-1546 Scully Marlan O. A-1261 Scuseria Gustavo E. C-0036 Segatori Laura C-1824 Serwer Philip AQ-0764 Sessler Jonathan L. F-1018 Shan Libo A-1795 Shaw Bryan F. AA-1854 Shear Jason B. F-1331 Sherry A. Dean AT-0584 Shi Xioabing G-1719 Shih Chih-Kang F-1672 Si Qimiao C-1411 Siegel Dionicio R. F-1694 Siegwart Daniel J. I-1855 Simanek Eric E. P-0008 Sokolov Alexei V. A-1547 Son Dong Hee A-1639 Songyang Zhou Q-1673 Spudich John L. AU-0009 Stanton John F. F-1283 Stefan Mihaela C. AT-1740 Stevenson Keith J. F-1529 Straight Paul D. A-1796 Su Wu-Pei E-1070 Tabor Jeffrey J. C-1856 Tambar Uttam K. I-1748 Tao Yizhi Jane C-1565 Terman Jonathan R. I-1749 Thomann Isabell C-1825 Thummel Randolph P. E-0621 Ting Chin-Sen E-1146 Tittel Frank K. C-0586 Tong Qingchun L-AU-0002 Tonzetich Zachary J. AX-1772 Truskett Thomas M. F-1696 Tsai Francis T.F. Q-1530 Tu Benjamin P. I-1797 Urbach Adam R. W-1640 Uyeda Kosaku I-1720 Van Hoof Ambro AU-1773 Walker Cheryl Lyn BE-0023 Wan Yihong I-1751 Wang Dachun L-AU-0002 Wang Jin Q-1798 Wang Qinghua Q-1829

Wang Yuhong E-1721 Wang Zhigao I-1827 Watanabe Coran A-1828 Webb Lauren J. F-1722 Weinberg Steven F-0014 Weisman R. Bruce C-0807 Wensel Theodore G. Q-0035 Westover Kenneth D. I-1829 Wheeler Steven E. A-1775 White Michael A. I-1414 Whitman Christian P. F-1334 Whitmire Kenton H. C-0976 Willets Katherine A. F-1699 Willson Richard C. E-1264 Wilson Lon J. C-0627 Winter Sebastian E. I-1858 Wolynes Peter G. C-0016 Wood John L. AA-0006 Wooley Karen L. A-0001 Xhemalce Blerta F-1859 Yacaman Miguel Jose AX-1615 Yakobson Boris I. C-1590 Yan Nan I-1831 Yang Ding-Shyue L-E-0001 Yarovinsky Felix I-1799 Ye Jin I-1832 Yeager Danny L. A-0770 Yeh Hsin-Chih F-1833 Yennello Sherry J. A-1266 Yeo Hye-Jeong E-1616 Yu Guihua F-1861 Yu Hongtao I-1441 Yu Yonghao I-1800 Zakhidov Anvar A. AT-1617 Zhang Chengcheng I-1834 Zhang Chun-Li I-1724 Zhang David Yu C-1862 Zhang Junjie A-1863 Zhang Renyi A-1417 Zhang Xiuren A-1777 Zhang Xuewu I-1702 Zhang Yan Jessie F-1778 Zhao John C.-G. AX-1593 Zheltikov Aleksei M. A-1801 Zheng Junrong C-1752 Zhong Qing I-1684


11

Zhou Hongcai Joe A-1725 Zhu Xiaoyang F-1726

12

ABSTRACTS OF CURRENT INVESTIGATIONS

The following Abstracts, as supplied by the Principal Investigators in the Research Grant Program, Endowed Chair Program, Miscellaneous Grants, and Other Endowments, describe some of the current research work in chemistry being supported by the Foundation.

13

ARTEM G. ABANOV, A-1678, Texas A&M University. QUANTUM COHERENT SYNTHESIS AND DECOMPOSITION.

I continued to study the diatomic molecular coherent formation reaction at ultra low temperatures. At such conditions the quantum coherent nature of the atoms and the quantum coherence in between the collisions cannot be ignored. Moreover, as the temperature is ultra low, and the energy must be conserved the reaction may happen only at the conditions close to the resonance between the state of two separate atoms and the ground state of the formed molecule. Such resonance conditions may be achieved by bringing the gas of atoms to the vicinity of Feshbach resonance by an external magnetic field. At the resonance one has to consider the coherence between the state of the interacting atoms and molecules. The relevant length scale in the system - the scattering length - diverges at the resonance. The resulting multiparticle state must be a new universal macroscopic quantum mechanical state. At the present stage of the research my students and I are trying to find the quantum mechanical ground state wave function and its properties of such a system. This wave function must have the amplitudes/ probabilities to find separate atoms spread over a large number of single particles states. In this regard the multiparticle state in the case of wide Feshbach resonance "forgets" about the quantum statistics of fermionic atoms, as the atoms are rarely in the same state. My student (Gang Li) and I have been exploring this property.

ALFRED K. ADDO-MENSHA, BS-1779, Texas A&M International University. THE DESIGN, SYNTHESIS, CHARACTERIZATION AND BINDING STUDIES OF MULTIVALENT POLYPRIDINE BASED MACROCYCLIC CARBOHYDRATE RECEPTORS IN AQUEOUS SOLUTIOINS.

Synthesized receptors were purified, fully characterized and titrated against selected sugars. The association constants of the interaction between the receptors and monosaccharides determined was in the millimolar range (stronger than that which is observed in nature). Results of these findings will be presented in August at ACS meeting in Boston and the source of funding duly acknowledged. No graduate student was hired during this grant year so the work did not move as quick/efficient as anticipated. A graduate student is currently working on the immunochemical assays with a team of undergraduate students. The interaction with normal and cancerous cells and the ability to discriminate between cells overexpressed with tumor associated carbohydrate antigens is currently underway. A manuscript which summarizes these findings has been drafted and will be submitted.

JUNG-MO AHN, AT-1595, The University of Texas at Dallas. TAILORING SMALL MOLECULES TO MIMIC PROTEIN HELICAL SURFACES. In the first grant year, we have established the facile and efficient synthetic protocols of tris-benzamide analogs that were designed to mimic helical BH3 domains of various Bcl-2 proteins. Bcl-2 proteins play an important role in programmed cell death and anti-apoptotic Bcl-2 proteins are frequently found to be overexpressed in many cancers including prostate. Heterodimerization of Bcl-2 proteins is key to regulate apoptosis process and it is mediated by conserved and helical BH3 domains. Based on the structures and sequences of the BH3 domains of pro-apoptotic Bcl-2 proteins like Bak, Bad, Bim, Bik, Bid, Puma, and Noxa, we have sketched and synthesized approximately 50 tris-benzamides. To evaluate helix mimicry of the tris-benzamide scaffold, the synthesized compounds were examined by fluorescence polarization assays to determine binding affinity to anti-apoptotic Bcl-2 proteins and MTT assays to determine cytotoxicity on prostate cancer cell lines. We have identified several compounds that showed outstanding binding affinity to Bcl-xL (IC50 = 0.2-0.5 µM) and potent inhibition on cell proliferation of DU-145 (IC50

= 0.5-1.0 µM). These compounds were found to initiate apoptosis process, evidenced by increased caspase activities. We are currently carrying out mechanistic studies to confirm the compound's actions through Bcl-2 proteins and improve biological activities. In addition, we have started to develop synthetic procedures for the extended helix mimetic scaffold that may result in stronger binding affinity to anti-apoptotic Bcl-2 proteins and in turn higher rate of cell death of prostate cancer cell lines.

WILLIAM R. ALLEY, JR., AX-1835, The University of Texas at San Antonio. SYNTHESIS OF LIQUID-CHROMATOGRAPHIC COLUMNS TO ISOLATE GLYCOPROTEINS AND GLYCOPEPTIDES WITH HIGHLY-BRANCHED GLYCANS.

We are continuing the work that was started in year one of this grant. We have just recently upgraded an orbitrap mass spectrometer so that it has electron-transfer dissociation capabilities. With this instrument, we will be able to make more sensitive measurements, allowing us to characterize more glycoproteins, and we will be able to make more accurate mass measurements. Improved mass accuracy will allow us to more accurately determine overall glycan/peptide combinations. We are also conducting experiments to verify the increased abundance levels of particular glycoforms of haptoglobin glycopeptides, as well as identifying previously undetected glycoforms and evaluating their potential to function as indicators of disease. These glycans are primarily fucosylated.

HAL S. ALPER, F-1753, The University of Texas at Austin. DIVERSIFICATION OF BIOLOGICALLY-DERIVED OLEOCHEMICALS THROUGH A COMBINATORIAL APPROACH. To begin diversifying fatty acid and oleochemical species in Y. lipolytica, we have conducted significant tests on thioesterases, hydroxylases, and a methyltransferase. To this end, we have introduced enzymes that enable the production of ricinoleic acid, vernolic acid, calendic acid, and cyclopropane fatty acids into Y. lipolytica. Each of these genes was codon optimized and expressed through stable genome integration using our strong hybrid promoter. Activity was found for each of these enzymes, but the overall product yield varied significantly. In particular, enzymes such as cyclopropane synthases (that are derived from bacterial sources and that utilize a broad range of fatty acids as a substrate) show higher production levels than those that use specific phospholipids as a substrate (such as a hydroxylase that enables ricinoleic acid production). In the case of the former, around 35.2% of the fatty acid pool was rapidly and easily converted into the modified fatty acid without the need for extensive fatty acid mobility engineering. This represented a nearly 65% theoretical yield of converting mono-unsaturated fatty acids into cyclopropane fatty acids.

14

This strain is being scaled-up for production demonstration and is the topic for a research manuscript in progress. Finally, we have discovered that the modification of various acyltransferase systems (both native and heterologous) can alter the fatty acid composition and chain length significantly. As an example, the overexpression of the native LR01 enzyme, an acyltransferase involved in diacylglycerol esterification can increase the titer of palmoitic acid by 70% and its representation in the fatty acid pool by 33%.

NEAL M. ALTO, I-1704, The University of Texas Southwestern Medical Center. POST TRANSLATIONAL MODIFICATION OF HOST ENZYMES BY BACTERIAL EFFECTOR PROTEINS.

We proposed to determine the molecular and structural basis of action of the Invasion plasmid antigen J (IpaJ), a novel Shigella virulence factor with a currently unknown enzymatic and host cellular function. In 2013, we reported for the first time that IpaJ is a cysteine protease that cleaves the N-myristoyl lipid modification from human signaling enzymes including ARF GTPase, Sic kinase, and MARCKS (Nature, 2013). In the last year, we have made two major inroads toward understanding IpaJs enzymatic mechanism and its role in microbial pathogenesis. First, we have described the concerted reaction mechanism for proteolytic elimination of N-myristoyl modifications. An in vitro protease reaction system allowed us to define the critical determinants for ARE GTPase proteolysis. Unexpectedly, the reaction occurs in three steps: (1) GTP-dependent binding of ARF1 through an "effector" like mechanism, (2) interaction with the hydrophoboic fatty acid of the myristoyl group, and (3) nucleophilic attack on the carbonyl carbon of G1y2 in ARF-GTPase, consistent with its function as a cysteine protease. In addition, the mechanism of ARF-GTPase specificity was defined using state-of-the-art click chemistry procedures (based azide-alkyne Huisgen cycloaddition) with mass spectrometry to screen the human "Myristoylome" for physiological targets of IpaJ. IpaJ is highly selective for ARF-GTPases due to GTP-dependent interaction. This work was published in Molecular Cell, 2015. In the second major accomplishment, we have discovered that Shigella flexneri secreted IpaJ inhibits the Type I Interferon immune response by blocking ER to Golgi trafficking of STING, a critical innate immune sensor of cytoplasmic DNA. Importantly, this work defines an enzymatic mechanism of immune suppression by an important human pathogen, and also explains how STING is activated by disease causing mutations associated with severe autoinflammation. This work has been accepted for publication in Cell Host and Microbe, 2015.

ANDREA ALÙ, F-1802, The University of Texas at Austin. ENHANCED OPTICAL MAGNETISM AND CHIRALITY IN PLASMONIC METAMATERIALS: STRONG MOLECULAR SENSITIVITY AND BROADBAND, GIANT CIRCULAR DICHROISM. In the past year, second year of this effort, we have done significant progress towards our final objective of advancing optical metasurfaces for chemical related applications, most specifically bio-sensing. First, we have advanced our theoretical understanding of twisted metamaterials, which is our proposed platform for chirality sensing of molecules, developing an advanced analytical theory that allows modeling and optimizing the metamaterial for the purpose of field chirality enhancement. We have used these advances on metasurfaces also for our purposes, especially when combined with graphene, to realize and push forward a variety of interesting devices for mid-infrared and optical communications and nano-photonic applications. In parallel, we have continued our efforts on the proper characterization of epitaxial silver, which may become the material platform to realize efficient optical metamaterials for the purpose of this grant. In the same line, we have worked extensively on improving the theoretical understanding and experimental realization of efficient metasurfaces for various applications in optics. We have also continued our efforts to enhance optical magnetism in metamaterials and metasurfaces for chemical oriented applications.

Our results have appeared in several peer-reviewed publications, including high-profile review papers that have summarized our recent efforts in the context of optical metasurfaces. We have also continued our efforts to improve the experimental results in the context of chirality sensing using twisted metamaterials, and we have filed a patent on a newly developed concept for chirality sensing, following the results of this year's effort. Finally, we have started exploring configurations exploiting time-modulation, which may break some of the fundamental efficiency limitations of passive metasurfaces.

ERIC N. ANSLYN, F-1151, The University of Texas at Austin. HIGH-THROUGHPUT SCREENING (HTS) OF ENANTIOMERIC EXCESS VALUES.

The creation of optical molecular sensors continues to be the major pursuit of our Welch-funded research. Such tests are rapid, accurate, and can be performed in parallel, all of which allow for adoption for real-life purposes in medical and industrial diagnostics. Over the last year, we have continued to advance our sensing goals in numerous directions. Specifically, we established collaboration with Dr. Bart Kahr at NYU to create instrumentation that will read circular dichroism (CD) signals in a parallel fashion. The instrument allows us to read a 96-well plate in less than five minutes. Although we used the instrument to read the enantiomeric excess (ee) of a series of chiral amines, the real ultimate power of the approach will be in biological and pharmaceutical chemistry, paving the way for CD-based high-throughput screening (HTS). Continuing in our long pursuit of HTS methods for the analysis of ee, we developed a protocol for chiral aldehydes. With assays now in-hand for aldehydes, ketones, amines, alcohols, and carboxylic acids, we published a review article in Acc. Chem. Res., highlighting all our protocols. Further, the very first paper from another research group using our protocols was published this year, via the assistance of the generous financial support from the Welch Foundation. Finally, in anticipation of catalysis of hydrolysis reactions, we studied the hydration of activated carbonyls that will generate turnover nucleophiles for future use as catalysts.

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AARON B. BAKER, F-1836, The University of Texas at Austin. NANODISC-BASED DELIVERY OF MEMBRANE PROTEIN THERAPEUTICS. Creation of stable HEK cell line overexpressing protein of interest. We designed the plasmid constructs for lentiviral preparation of ckit, ckit ligand, INSR (insulin receptor) and FGFR-1 (fibroblast growth factor receptor-1). Human embryonic kidney (HEK) cells were genetically modified using lentiviral transduction to express the proteins and selected using puromycin to create stable cell lines overexpressing each of the above proteins. The expressed proteins are tagged with HIS tag that allows purification. Isolation of proteins and confirmation of purity for therapeutic proteins. We successfully purified all of the proteins from the HEK cell lysates and purified them using an IMAC (immobilized metal ion chromatography) system. The purity and isolation was confirmed by performing western blots and silver staining for each of the proteins. In addition, we have isolated all of the proteins needed for formation of lipid nanodiscs. We have made several attempts to create nanodiscs using the recombinant proteins and are currently optimizing the experimental conditions to create stable nanodiscs encapsulating these proteins.

Alginate based hydrogels for enhanced angiogenesis and wound healing. In parallel, we have been working on creating and testing hydrogels for delivery of the protein nanodiscs. We have optimized the delivery of transmembrane proteins like syndecan-4 embedded in a 400nm liposome using an alginate-based hydrogel for sustained release. After in vitro optimization we tested this therapeutic (with FGF-2) in a hind-limb ischemia model in diabetic mice and found significantly enhanced revascularization within 2 weeks of recovery time.

STEVEN BALDELLI, E-1531, University of Houston. STRUCTURE AND ORIENTATION OF ROOM-TEMPERATURE IONIC LIQUIDS AT THE ELECTRIFIED GRAPHENE INTERFACE. The graduate student was able to complete her work on the paper for journal submission. KENNETH J. BALKUS, JR., AT-1153, The University of Texas at Dallas. ZEOLITE ENCAPSULATED METAL COMPLEXES. We made significant progress during the most recent funding period on the development of new zeolitic molecular sieve materials. This includes metal organic frameworks (MOF) and zeolitic imidazolate frameworks. Several new phases have been synthesized and the structures determined including ZIF-Co2-1 which reversibly binds CO2

. We have also exploited process referred to as solvent assisted linker exchange (SALE) to control particle size and morphology as well as the first examples small molecule encapsulation by this process. The SALE process was also used to prepare membranes effective for the separation of water and ethanol. We have also immobilized both metal complexes and enzymes in the MOF molecular sieves. We have prepared several mesoporous silica and hybrid nanoparticles for the binding and storage of metal complexes and small molecules. Such materials have application in cancer therapy and catalysis. These nanoparticles and zeolites have been also been incorporated into nonwoven fiber mats by electrospinning. These bandage like materials have been used for both ion exchange and drug delivery.

ZACHARY T. BALL, C-1680, Rice University. NEW STRATEGIES FOR CATALYTIC BOND FORMATION. Our laboratory continues efforts to merge synthetic chemistry with biological tools to create fundamental solutions to chemical problems. This period our lab reported (Angew. Chem. Int. Ed.) designed catalysts that allow decorating individual residues around the surface of the ligand-binding pocket of natural SH3-domain-containing proteins. This work is a significant advance in the development of catalysis on complex, polyfunctional substrates, and provides tools to modify natural proteins in new ways. Catalytic protein modification succeeds in lysate at natural abundance protein levels. In the course of this work, we developed new imaging methods that grew into a separate project with J. Ohata in my lab. From the protein modification work, we have become interested in new imaging techniques, markers, and modalities. Two recent submissions (w/ J. Ohata) reflect these efforts to build new classes of luminogenic probes with long emission lifetimes and strong two-photon-absorption capabilities. We also developed a simple chemical imaging method to assess protein modifications that we believe will be broadly valuable to the community.

In work reflected in another recently-submitted manuscript, rhodium-catalyzed proximity labeling identifies a new ligand-binding site in the coiled-coil domain of the STAT3 protein. This discovery overturns key assumptions about STAT-family drug development by a variety of groups in the literature. In collaboration with researchers at BCM, we validated the coiled-coil domain as a therapeutic target for leukemia. Our current lead inhibitor is also the first STAT3 inhibitor that blocks disease progression in a leukemia mouse model. These efforts represent an important extension of other metal-containing inhibitor efforts targeting SH3 and prolyl isomerase targets that were published early in this reporting period.

JIMING BAO, E-1728, University of Houston. UNDERSTANDING NANOCRYSTALLINE CoO AS AN EFFICIENT PHOTOCATALYST FOR SOLAR WATER SPLITTING. Developed optical spectroscopic techniques to identify cobalt oxides. Specifically, we used Raman scattering and Fourier transform infrared spectroscopy (FTIR) to systematically measure the vibrational spectra of CoO and Co3O4

. Our results show that optical spectroscopy is more sensitive than X-ray, and the results help establish Raman and FTIR standards that can be used by the community to precisely identify and distinguish the types of cobalt oxides. A manuscript is under preparation.

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Identified infrared photoluminescence and absorption bands in CoO and Co3O4. Although both cobalt oxides, CoO and Co3O4 have found wide applications, their electronic band structures are still not well understood, especially their fundamental bandgaps. Using UV-Vis-IR and low temperature infrared photoluminescence, we identified a band around 0.75 eV for both CoO and Co3O4

. The existence of such bandgap below the energy of visible light will greatly affect the dynamics of photoexcited electrons and holes, and will make the water-splitting difficult to understand. We are wrapping up the measurements and working on a manuscript to publish our findings.

DAVID P. BARONDEAU, A-1647, Texas A&M University. FLUORESCENT PROBES FOR INTERROGATING Fe-S CLUSTER TRANSFER CHEMISTRY.

Fe-S clusters are essential cofactors for proteins and enzymes found in many critical cellular processes. A conserved set of biosynthetic proteins is involved in the synthesis and delivery of [2Fe-2S] and [4Fe-4S] clusters. Unfortunately, a lack of useful probes limits research aimed at understanding the mechanisms of Fe-S cluster synthesis and delivery. First, we applied electronic absorbance, circular dichroism. and Mössbauer spectroscopies to reveal details of the Fe-S cluster assembly reaction on the human Fe-S assembly complex and competing DTT-mediated transfer and mineralization chemistry that have implications for the mechanism and study of Fe-S cluster biosynthesis (published as back-to-back Biochemistry articles). Second, we initiated a novel strategy to label Fe-S proteins with fluorescent probes and then used energy transfer-based quenching mechanisms to monitor the kinetics of cluster assembly and transfer (published as a JACS article). Third, we labeled monothiol glutaredoxin proteins (hypothesized Fe-S cluster (carrier proteins) to formally test their proposed role as intermediates between the Fe-S assembly machinery and target proteins. Global fit kinetic analyses were consistent with monothiol glutaredoxins functioning as intermediate cluster carrier proteins and dithiol glutaredoxins functioning in Fe-S cluster storage. We anticipate these probes will be a great resource for the scientific community, and the results generated with these probes will greatly expand our understanding of the chemistry of the Fe-S cluster biosynthetic pathway with implications in human health and disease.

JEFFREY E. BARRICK, F-1780, The University of Texas at Austin. DISCOVERING FUNCTIONAL NUCLEIC ACID FAMILIES BY DEEP SEQUENCING AND FOLD SAMPLING. (1) After demonstrating that certain self-cleaving HDV ribozyme variants were likely to benefit from alternative temperature and folding conditions in preliminary experiments, we created a large library of ribozyme sequences containing additional randomized sequences added outside of the enzymatic core. This library was reacted at various temperatures, and the products and initial pool were submitted for Illumina NGS sequencing. We were able to identify numerous variants that were more active in different temperature regimes. We have validated the behavior of twelve of these sequences, demonstrating that deep sequencing of large libraries can reconstruct this misfolding fitness landscape. This work is being prepared for publication.

(2) We continued a computational and experimental project to study RNA fitness landscapes involving two unrelated ribozymes with nearly overlapping neutral mutational networks (i.e., they can be converted by single-mutation steps that maintain, at least partially, one of the two enzymatic activities). By performing a similar deep sequencing experiment on randomized pools of variants centered on intersection sequences between these neutral networks, we identified a number of previously unknown sequences that appear to better maintain both activities. We are currently completing the in vitro validation of this work. (3) In May, we began to collaborate with the lab of Prof. Ilya Finkelstein (UT Austin) to directly measure the activities of many deoxyribozyme variants under different environmental conditions directly on Illumina NGS flow cells. To date, we have validated the enzymatic activity of the deoxyribozyme sequence that will be used on chip.

BONNIE BARTEL, C-1309, Rice University. NOVEL PEROXISOMAL PROCESSES IN PLANTS. Peroxisomes are organelles that sequester various oxidative reactions, thereby protecting cytosolic constituents from oxidative damage. Peroxisomes are essential in plants and humans, but small molecules that specifically modulate peroxisome biogenesis, protein import, or maintenance are lacking. We have developed positive screens for both decreased peroxisome function in wild type and increased peroxisome function in peroxisome-defective mutants. We are exploiting these screens to identify compounds that inhibit peroxisome functions in wild type or enhance peroxisome functions in various mutant backgrounds.

We are screening chemical libraries from the John. S. Dunn Gulf Coast Consortium for Chemical Genomics. We use the smaller Microsource Spectrum Collection (2000 compounds) for pilot studies and the larger Maybridge HitFinder Collection (14,400 compounds selected for structural diversity) for scale-up. We have identified several peroxisome inhibitors as well as compounds that appear to restore peroxisome function to a peroxisome-defective mutant. We also are testing compounds discovered by a collaborator to improve function to peroxisomes from peroxisome biogenesis disorder patients. We are conducting structure-activity assays on lead compounds, exploring candidate target proteins, and continuing to screen using additional mutants. We expect to uncover new molecular tools with which to elucidate and modulate the biogenesis and function of these essential organelles.

MIKHAIL A. BELKIN, F-1705, The University of Texas at Austin. PLASMONIC-ENHANCED NANOSCALE MID-INFRARED MICROSCOPY WITH MONOLAYER SENSITIVITY. Year three goals were partly attained. Sensitivity of the technique was improved using sharper atomic force microscope (AFM) tips with higher tip-enhancement. We demonstrated, for the first time, vibrational spectroscopy of molecules at the apex of a functionalized AFM tip (journal manuscript is in preparation). Based on these results we estimate the current sensitivity to be ~20 molecules. However, we were not yet able to measure vibrational spectra of sections of large biological molecules as originally planned for year three.

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We have also developed a new method for photoexpansion nanospectroscopy based on heterodyne mixing of photoexpansion-driven and piezo-driven cantilever oscillations (journal manuscript is in preparation). This approach may lead to higher sensitivity, compared to direct detection of photoexpansion-driven cantilever oscillations. However, currently, the sensitivity of the new method is ~10 times lower compared to the original method. Finally, we have made progress towards operation to aqueous environment. Using evanescent sample illumination, we have been able to measure vibrational spectra in Amide I and II regions of polymer films as thin as 50 nm in heavy water with better than 100 nm spatial resolution.

Based on the results of this project, the PI was selected to be the plenary speaker at the 8th International Conference on Advanced Vibrational Spectroscopy (July 2015) and invited to present this work at SciX (October 2014), Eastern Analytical Symposium (November 2014), and Pittcon (March 2015) meetings. The findings of this project are being translated to a commercial instrument with the support of the U.S. Department of Energy Phase 11 (Apr. 2013-Apr. 2015) and Phase II-b (Apr. 2015-Oct. 2016) STTR award.

NICOLE A. BENEDEK, F-1803, The University of Texas at Austin. UNDERSTANDING THE CRYSTAL CHEMISTRY OF Bi-BASED PEROVSKITES. In the second year of the project we continued our investigations in the crystal chemistry of Bi-containing Dion-Jacobson phases (in particular, the role of Bi in giving rise to polar phases) and were invited to submit a Perspective article on our work to a special issue of Dalton Transactions. The article was accepted and appears on the front cover of the May issue of the journal. Working with collaborators, we also studied the interplay between octahedral rotations and ferroelectricity in CsPbF3, the only perovskite fluoride experimentally observed to form in a polar structure. Although the focus of our grant is Bi-based perovskites, Pb2+ also has a lone electron pair and the goal of the CsPbF3 project was identical to our originally stated goal: to understand how electrostatic and lone pair effects compete or cooperate to induce polarity in CsPbF3. We used first-principles calculations and simple crystal chemical models to demonstrate that the Pb lone pair in CsPbF3 is responsible for both the ferroelectricity and non-polar structural distortions – so-called 'rotations' of the PbF6 octahedra – that characterize its lowest energy structure. This result is very surprising since rotations are typically associated with A-site bonding preferences (Cs, here) whereas the Pb cation occupies the B-site. We showed that although the lone pair on Pb does drive ferroelectricity in CsPbF3, it is displacements of the fluoride anions that mediate both the interaction between localization of the lone pair and the octahedral rotation pattern, via the coordination environment of the Cs cation, and the interaction between localization of the lone pair and ferroelectricity, via the corner connectivity of the PbF6

octahedra. Our work thus demonstrated the mechanism by which cationic lone pairs may influence both polar and non-polar distortions, as well as how the interplay between the chemistries of the A and B cations gives rise to the lowest energy structure. This is a key insight that will greatly accelerate our efforts to understand the interplay between different structural distortions in Bi-based perovskites.

MATTHEW R. BENNETT, C-1729, Rice Univesity. DYNAMICAL CONSEQUENCES OF PROTEIN CHEMISTRY IN SYNTHETIC GENE CIRCUITS. In the past year we have begun to examine how the binding affinity between DNA and sigma factors influence gene network dynamics. We have found that small mutations affecting sigma factor binding can determine how ligand-inducible transcription factors affect transcriptional initiation. Further, we showed that these molecular-level changes can have drastic population-level effects in microbial consortia. This work was recently accepted for publication in Science. In addition, we have analyzed the affect of mutations to LacI on the dynamics of synthetic gene circuits. We examined how chimeric proteins containing the DNA-binding domain of LacI and the ligand-binding domain of other transcription factors from the same protein family can co-regulate gene transcription from the Lac promoter. We showed that up to four different chimeras, each responding to a different ligand, can be used simultaneously to regulate a single promoter. This work was published in Science.

In other papers, we have examined computational models of molecular noise in gene networks (published in Biophys. J. and submitted to BMC Syst. Biol.), further characterized chimeric LacI/GaIR transcription regulators (submitted to J. Mol. Biol.), experimentally determined how molecular noise sources influence the dynamics of synthetic gene oscillators (submitted to PNAS), and are working to understand how periodic fluctuations in temperature influence the regulation and periodicity of genetic clocks (submitted to PLoS Comp. Biol.).

DAVID E. BERGBREITER, A-0639, Texas A&M University. THERMALLY RESPONSIVE MULTIPHASIC CATALYST SYSTEMS. In the past year, our Welch support led to three published papers. The full citation of a fourth paper mentioned in a prior report is now listed below but its results are not discussed again. These three papers described two different topics. One used soluble polymer supports as phase anchors for inorganic nanoparticle-based catalysts. Working with a group in Liverpool, we showed that polyisobutylene ligands containing terminal tertiary amine groups form salts with acidic sites on polyoxymetallates (POMs), making the POM catalyst soluble in heptane. The result is a far more active catalyst that is also recyclable. This report described oxidations of dibenzothiophene to a polar sulfone and epoxidations of cyclooctene using aqueous solutions of H2O2

under biphasic reaction conditions. Two other papers discussed using poly(4-alkylstyrene) and polyisobutylene as supports for organocatalysts and Pd catalysts. This work used poly(4-alkylstyrene)s and showed that how hindered phosphines that facilitate the very important aryl amination cross coupling chemistry can be designed to be recyclable.

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In this work, we achieved extremely low leaching catalysts by using designed alkyl groups on the poly(4-alkylstyrene) supports. Leaching levels of the Pd catalyst measured by inductively coupled mass spectroscopy were as low as 0.02% of the charged catalyst. Leaching levels of the organocatalyst were measured using fluorescence labels and the polymer containing a covalently bound nucleophilic organocatalyst were 0.002% of the charged catalyst. Since this leaching it is likely not very dependent on the catalyst itself, the supports should be generally useful for many other sorts of transition metal and organocatalysts.

RICARDO A. BERNAL, AH-1649, The University of Texas at El Paso. ELUCIDATION OF A NOVEL MECHANISM USED BY A VIRUS ENCODED CHAPERONIN.

We have discovered a new mechanism for protein folding in the phi-EL chaperonin. These new findings will be reported in a manuscript currently in preparation for submission to the journal Science. In an attempt to find evolutionarily related chaperonins that might be using a similar novel mechanism, we discovered that the human heat shock protein 60/10 (hsp60/10) chaperonin might be among these. Hsp60/10 is a ubiquitous molecular chaperonin that plays a central role in protein folding, in addition to a number of moonlighting cellular functions. In spite of its importance, not much is known structurally about the molecular architecture of the human hsp60/10 complex. Because of the work this past year, we can now describe the assembly of the fully functional hsp60/10 multimeric protein complex in multiple conformational states. Three-dimensional reconstructions of individual hsp60/10 particles captured by negative stain electron microscopy have revealed a double-ring tetradecameric hsp60 structure with and without the heptameric hsp10 co-chaperonin. In addition, we identified a single-ring heptameric hsp60 structure bound to an hsp10 heptamer. Collectively these results provide insight into the architecture of hsp60 binding with the hsp10 co-chaperonin from a mixture of conformational states that includes ring separation. Ultimately these results will serve as a foundation for subsequent structural and functional studies to gain a greater understanding of the protein folding mechanism of the human hsp60/10 chaperonin. Our hsp60 data together with the phi-EL data provides a compelling case for the discovery of a new protein folding mechanism that spans different kingdoms of life.

JOHN W. BEVAN, A-0747, Texas A&M University. STRUCTURE AND DYNAMICS OF PROTOTYPICAL HYDROGEN BONDED AND RELATED INTERACTIONS. Supersonic jet and other spectroscopic methods have been developed and used to generate precise experimental data for morphine, potentials and revealing fundamentally new characteristics in isolated prototypical hydrogen bonded and related interactions. The operation of the recently developed quantum cascade laser (QCL) supersonic slit jet spectrometer has now been extended to 5.3 and 6.2 µm in the mid-infrared and upgraded for pulsed operation permitting characterization of hetero-molecular interactions of H2O and fundamental studies of the properties of water in non-covalent interactions. Current studies have emphasized OC-H2O, N2-H2O significant for modeling processes in Atmospheric Chemistry. For OC-H2O, the first morphed non-covalent potential of a non-linear system has been completed. Further studies are now being extended to open shell complexes utilizing our improvements x 100 in QCL instrumental sensitivity. Our development of canonical potentials and transformations has now been generalized to asymptotic limits especially in non-covalent interactions. Recently, ultra-accurate canonical potentials based on H2

+ have involved transformations strictly within the Born-Oppenheimer approximation. Predicted eigenvalues of all vibrational states in H2, HD, D2, HeH+, and LiH are directly compared with the most accurate available. Deviations are demonstrated less than 2 cm-1 for all vibrational states with an average standard deviation of 0.27 cm-1 for the 87 states considered explicitly generated with no adjustable parameters from the data of H2

+

.

W. E. BILLUPS, C-0490, Rice University. CHEMISTRY OF CARBON NANOMATERIALS. Single-walled carbon nanotubes were functionalized by reductive alkylation using metallic lithium and 1-iodododecane in liquid ammonia. Samples of the alkyl-functionalized SWCNTs were then pyrolyzed under an inert atmosphere at selected temperatures between 100 and 500 °C to remove the functional groups. The extent of defunctionalization was assessed using a combination of thermogravimetric analysis, Raman measurements of the D, G, and radial breathing bands, absorption spectroscopy of the first- and second-order van Hove peaks, and near-IR fluorescence spectroscopy of (n,m)-specific emission bands. These measurements all indicate a substantial dependence of defunctionalization rate on nanotube diameter, with larger diameter nanotubes showing more facile loss of addends. Pyrolyzed samples show spectroscopic properties that are equivalent to those of SWCNTs prior to functionalization. The strong structure dependence of the defunctionalization rate suggests an approach for sorting of mixed SWONT samples. The hydrographene that is formed by multiple Birch reductions of graphite has been investigated by high-resolution transmission electron microscopy (HRTEM) and by solid state NMR spectroscopy. The first and second hydrogenation cycles yield materials replete with circular and edge dislocations. NMR indicates that substantial reduction has occurred so that isolated interior benzene rings are present. The NMR studies also indicate that t-butyl alcohol (quenching agent in the Birch reduction) and ethanol (workup solvent) are trapped in the layers of the partially hydrogenated graphene. Unlike the reduced graphite with its rigid carbon framework, the trapped alcohols are mobile.

Ice cores recovered from glaciers contain carbon that may have arisen from the burning of fossil fuels or from other unknown sources. We have demonstrated that these carbon species are not fullerenes as suggested by several investigators. Diatoms were found to be plentiful in 1000-year-old ice.

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ERIC R. BITTNER, E-1337, University of Houston. THEORETICAL STUDIES OF ULTRAFAST AND COHERENT CHARGE-SEPARATION DYNAMICS IN ORGANIC PHOTOVOLTAIC SYSTEMS.

Our work continues to focus upon the role of electronic coherence in the photodissociation process of molecular excitons into polaron pairs in organic photovoltaic systems. Much of our work focuses upon discerning how specific internal modes of a photoexcited molecule facilitate and tune the state to state energy relaxation dynamics following the initial excitation. We also reported upon how disorder at the interface between donor and acceptor materials affects the recombination rates of non-geminate charges in OPV systems. In our Nature Communication from last year in which we proposed that environmental fluctuations due to thermal noise can facilitate the tunneling of excitons directly into charge carriers. As part of our collaboration with Silva, et al. we have developed an experimental test of this coherence in the form of an ultrafast 4-wave mixing experiment which uses the photocurrent (rather than photoemission) as the output signal. Comparison between our theoretical models and experiments on optimized organic photovoltaic systems operating under working conditions (i.e. with voltage bias to optimize power output) indicate that excitons created near the interface between donor and acceptor materials may dissociate directly to charge carriers via tunneling on a timescale ~50 fs.

PAUL BLOUNT, I-1420, The University of Texas Southwestern Medical Center. DETERMINING LIPID PROTEIN INTERACTIONS FOR A CHANNEL GATED BY MEMBRANE TENSION. The MscL and MscS bacterial mechanosensitive channels directly sense and respond to membrane tension. We are in the process of designing experiments that allow us to determine the dynamics of these sensors within the membrane bilayer. We have made advances in determining the influence of specific lipids and protein-lipid interactions on the gating of both MscL and MscS. Dr. Hannah Malcolm, who is directly supported by this grant, has recently published a paper on an apparent lack of specific residue-lipid interactions for MscS in the fatty acid region of the bilayer. On the other hand, with MscS we have also generated and screened by patch clamp mutations at several sites within the lipid interface regions from residues 114 to 127, which appear to play a large role in determining channel kinetics and the propensity of attaining an inactive state, suggesting protein-protein and protein-lipid headgroup interactions. This has led to a recently submitted manuscript. Dr. Malcolm has been quite successful and has secured a tenure-track position in the Chemistry Department at the University of North Florida, which will start at the beginning of the school's fiscal year.

With MscL we have recently published a paper on the importance of electrostatic interactions in normal channel function, especially electrostatics between the protein and lipid headgroups. We have also published two papers on the effects of small compounds, including streptomycin, on the function of the MscL channel.

JANET BLUEMEL, A-1706, Texas A&M University. THE SONOGASHIRA CATALYST SYSTEM FOR C-C COUPLING REACTIONS: NEW MECHANISTIC INSIGHTS AND IMPROVED RECYCLABILITY. Important and fundamental insights about molecular homogeneous and immobilized catalysts, in particular the Sonogashira system, could be gained. (a) Mobility studies: Solid-state NMR spectroscopy revealed that many species that are not bound covalently to solid surfaces are mobile. Even in the absence of a solvent, molecules (with high melting points) such as phosphine oxides or metallocenes can be adsorbed and they show fast translational mobility with reorientation times in the nanoseconds range. In the presence of solvents, many metal complexes, such as the Pd and Cu components of the Sonogashira system, which are coordinated by surface-bound mono-, bi-, and tridentate phosphine ligands, migrate over the "phosphine lawn". This process has been monitored in situ by 31P HRMAS NMR. A correlation of the timeline of the migration process with the catalytic activity has been established for the Sonogashira catalyst system. (b) Catalysis: A tripodal phosphine ligand system has been applied to demonstrate that metal centers can effectively be shielded from one another to prevent nanoparticle formation, yet allow substrates to access. For example, a Ni catalyst for acetylene cyclotrimerization with unprecedented activity and selectivity has been obtained by evaluating X-ray structures and the corresponding solid-state NMR spectra. A different linker incorporating ethoxysilyl groups and long alkyl chains formed the basis of immobilized Rh catalysts that could be recycled more than 30 times. (c) Dihydroperoxy propane adducts

of phosphine oxides have been discovered and characterized as a new class of materials. It has been demonstrated that these oxidizing agents are easily crystallizing solids that are useful as stoichiometric sources of active oxygen. They are safe molecular adducts with indefinite shelf lives that are soluble in organic solvents and therefore widely applicable for selective oxidation reactions in one phase.

JENNIFER S. BRODBELT, F-1155, The University of Texas at Austin. FUNDAMENTALS OF PHOTO- AND ELECTRON-BASED ACTIVATION OF IONS IN THE GAS PHASE. An innovative hybrid fragmentation method involving electron transfer combined with ultraviolet photodissociation (UVPD) was developed for analysis of intact proteins by mass spectrometry. Integrating the two fragmentation methods resulted in an increase in the number of identified diagnostic sequence ions. The spectral congestion was decreased via fragmentation of multiple charge-reduced precursors. UVPD was used to characterize the sequences of proteins in native protein-ligand complexes and to provide auxiliary information about the binding sites of the ligands. Non-covalent fragment ions containing a portion of the protein still bound to the ligand revealed insight into the nature of the binding sites of four protein-ligand complexes. For example, the UVPD fragmentation patterns reflected the stability of native structural elements of holo-myoglobin. The fragmentation yields from UVPD showed the greatest overall correlation with B-factors generated from the crystal structure of apo-myoglobin, particularly for the more disordered loop regions. Both holo- and apo-myoglobin exhibited low fragmentation yields for the AGH helical core, whereas regions known to interact with the heme showed suppressed fragmentation for holo-myoglobin.

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The opportunity for radical-mediated selective cleavage of N-N and S-S bonds installed in peptides via N-terminal or C-terminal derivatization was evaluated upon ETD. Preferential N-N or S-S cleavage occurred upon electron transfer dissociation (ETD) of doubly-protonated peptides containing a disulfide or hydrazine bond. Those peptides derivatized at the N-terminal displayed a far greater propensity for the cleavage of N-N or S-S bonds than those modified at the C-terminal. This enhancement was postulated to arise from a reduction in the basicity of the N-terminal upon modification, thus increasing the mobility of protons that would otherwise be more strongly sequestered at the N-terminal and facilitating hydrogen migrations that were essential for the selective bond cleavages.

RICHARD K. BRUICK, I-1568, The University of Texas Southwestern Medical Center. ANALYTICAL APPROACHES TO CHARACTERIZE IRON- AND OXYGEN-SENSING MEHCANISMS GOVERNING CELLULAR IRON HOMEOSTASIS. FBXL5 is an iron- and oxygen-responsive subunit of an E3 ubiquitin ligase that governs the stability of Iron Regulatory Protein 2 (IRP2), an important posttranscriptional regulator of several iron metabolism genes. We've previously shown that FBXL5's hemerythrin-like (HR) domain acts as an iron sensitive conformational switch governing its function. While we have learned a great deal regarding the roles of FBXL5 and its HR domain in iron and O2

sensing, many questions remain. In the past year, we have focused on the characterization of additional mechanisms by which FBXL5 is regulated by iron. While the Hr domain plays a major role in mediating iron- and oxygen-dependent responses in the mammalian cellular iron homeostasis pathway, preliminary data suggest that there are additional mechanisms by which FBXL5 responds to these metabolic cues. For example, the ability of FBXL5 to recognize its IRP2 substrate is also iron-dependent. We continue to optimize experimental conditions to search for candidate post-translational modifications that govern substrate recognition in an iron responsive manner in conjunction with the UTSW Mass Spectrometry Core Facility. To complement these studies, this year we successfully engineered yeast to express FBXL5. Our goal in the coming year is to use this resource to create an orthogonal system to reconstitute iron regulation through complementation strategies. Lastly, we have continued to investigate the roles of the iron and oxygen regulated Hypoxia Inducible Factors (HIF) through identification of additional target genes relevant to their roles in diseases such as cancer. Moreover, we have expanded our program to optimize selective HIF inhibitors and demonstrate their in vivo efficacy.

KEVIN BURGESS, A-1121, Texas A&M University. HYDROGENATIONS OF STEREOCHEMICALLY COMPLEX SUBSTRATES: THE END OF A MESSY DIVORCE AND THE BEGINNING OF A NEW ROMANCE.

This has been a transition wherein we wound-up our projects on organometallic catalysis (two students working on that project graduated in this period) to our new focus which is small molecules to interfere with protein-protein interactions. Specifically, we expanded our data mining approach, Exploring Key Orientations (EKO) to develop syntheses of chemotypes ideally suited to this function (e.g. 1 and 2), then matching their preferred conformations with structural features of PPI-interfaces on a massive scale. EKO can be used in a chemistry-centered approach wherein small molecule design precedes selection of the PPI target. Alternatively, biology-centered applications of EKO screen a range of suitable chemotypes for compatibility with a specific PPI target. It also may be useful to augment these analyses with a related technique we call EKOS (Exploring Key Orientations on Secondary structures) which matches chemotypes to secondary structures seen at PPI interfaces. Representative studies from this project were published in Angew. Chem. Int. Ed.

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SHAWN C. BURGESS, I-1804, The University of Texas Southwestern Medical Center. DYSREGULATION OF INTRACELLULAR LIPID SYNTHESIS DURING DISEASE. High calorie consumption results in obesity and nonalcoholic fatty liver disease (NAFLD). Early in year two we discovered that hepatic lipid accumulation in mice fed a high fat diet results from the re-esterification and elongation of fatty acids, not the new synthesis of lipids. This is important because the new synthesis of lipids is the putative pathway of lipid accumulation in humans and involves mechanisms that are distinct from re-esterification. Hence, mechanisms of NAFLD are likely diet dependent.

We subsequently investigated the molecular mechanisms of lipid accumulation that might distinguish lipogenesis from lipid esterification. We examined the role of phosphoenolpyruvate carboxykinase (PEPCK), a canonical enzyme of gluconeogenesis, in the synthesis and esterification of hepatic lipids because this pathway is required to produce glycerol-3-phosphate for esterification. Although liver specific KO mice develop NAFLD, we found that 70% knockdown mice are protected from hepatic insulin resistance, oxidative stress and inflammation. Using tracer based flux approaches we found that reduced PEPCK results in lower fatty acid esterification rates but that lipogenesis is also suppressed. This is significant because PEPCK is upregulated during obesity, insulin resistance and diabetes, and thus not only contributes to loss of glycemic control under these conditions but may also play a role in lipid accumulation. We are currently examining the mechanism of this regulation.

WALTER G. CHAPMAN, C-1241, Rice University. STRUCTURE AND PROPERTIES OF COMPLEX FLUIDS IN THE BULK AND INTERFACIAL REGIONS. The molecular density functional theory (DFT) developed in this research provides a platform for design of functional soft materials through the self-assembly of microscopic building blocks of patchy particles (molecules, colloids, etc.). The approach enables scientists to sort through the large parameter space of molecular architecture by predicting how molecular interactions control nanoscale or mesoscale structure and therefore macroscopic properties.

The theory developed in this research for particles with directional association sites has become the primary approach for systems ranging from mixtures of hydrogen bonding components (e.g., water and alcohols) to self-assembly of patchy colloids. The present research extends the impact in these areas as well as in self-assembly of surfactants and telechelic polymers. The impact of research this past year has spanned several fields. We determined the effective water-alkane intermolecular potential, demonstrating significant limitations in current simulation models while providing new research directions. We further showed convergence of FTIR data for the effects of temperature and concentration on association in a range of alcohols. We have extended the theory to study the competition between inter- and intra-molecular associations in confined systems with implications for green solvents such as glycol ethers. Recent results have predicted micelle formation with potential implications on drug delivery. We have further extended the theory to describe solvation in mixtures of particles with directional (or patchy) sites and spherically symmetric sites with applications to mixtures of patchy colloids and hydration of ions.

JAMES R. CHELIKOWSKY, F-1837, The University of Texas at Austin. SIMULATING DIRECT IMAGES OF THE COVALENT BOND FROM ATOMIC FORCE MICROSCOPY.

Over the past year, our work focused on understanding why atomic force microscopy yields an enhanced resolution in imaging organic molecular species when a functionalized probe is used. Specifically, noncontact atomic force microscopy (nc-AFM), employing a CO functionalized tip, can resolve covalent bonds in polycyclic aromatics. To understand why this is the case, we employed first-principles calculations based on real-space pseudopotential-density functional theory to examine CO functionalized tips. Our calculations, unlike most current computational methods, allow us to simulate full nc-AFM images. We simulated a number of nc-AFM images, and ascertained the enhancement mechanism of the CO functionalized tip. We considered two approaches: one with an explicit inclusion of the CO molecule and one without, and applied these approaches to two molecular species: pentacene, and 2,6-di-tert-butyl-4-nitrophenol (DBNP). When we simulated the images with the CO functionalized tip, we were able to resolve covalent bonds within pentacene and DBNP. When we simulated the images with a chemically inert tip, we were not able to resolve the bonds. This is consistent with nc-AFM imaging. Experimentally, a tip functionalized with Xe is also not able to resolve the bonds. To understand why CO enhances the resolution in nc-AFM, we examined the effect of the specimen on the CO molecular orbitals. We found that the 2σ state, localized on the O atom, is extended toward the specimen and is quite sensitive to the details of the electrostatic field generated by the specimen. We believe this sensitivity, which is absent in an inert tip, is responsible for the enhanced resolution of the CO functionalized nc-AFM tip.

BANGLIN CHEN, AX-1730, The University of Texas at San Antonio. FUNCTIONAL POROUS METAL-ORGANIC FRAMEWORKS FOR RECOGNITION OF SMALL MOLECULES. With the support of the Welch Foundation, in this grant year we published 29 papers in Nature Commun., J Am. Chem. Soc., Angew. Chem. Int. Ed., Energy Environ. Sci., Adv. Mater., Chem. Commun. and J. Mater. Chem. A etc. together with four accepted articles and two submitted manuscripts. The most important progress is the realization of a unique microporous metal-organic framework with optimized pores for highly selective separation of C2H2/C2H4 (Nature Commun. 2015, 6, 7328) and a hydrogen bonded organic framework for highly selective separation of C2H2/CO2

(Angew. Chem. Int. Ed. 2015, 54, 574). We discovered the first example of two-photon responsive metal-organic frameworks (J. Am. Chem. Soc. 2015,137, 4026). Furthermore, we developed a new type of metal-organic framework thermometer with high sensitivity (Adv. Mater. 2015, 27, 1420).

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Because of our leading status in this very active research field, we have been invited to write a series of review and perspective articles which have been published in Chemical Society Reviews (2014, 43, 5657 and 2014, 43, 5618), and Energy Environ. Sci., (2014, 7, 2868) and classified as the Hot and Highly cited papers by Thomson Reuters. My personal profile has been highlighted by Welch Foundation annual report in 2015. I would like to take this opportunity to thank Welch Foundation for the generous and continuous support for my ongoing research.

CHUO CHEN, I-1596, The University of Texas Southwestern Medical Center. MECHANISTIC STUDIES ON THE VANADIUM-CATALYZED C−H HYDROXYLATION REACTIONS. In this extended grant period, we focused on expanding the synthetic utility of visible light through off-band irradiation. We previously reported that visible light can activate diarylketones to catalyze C(sp3)–H fluorination at benzylic positions. We now show that the violet light (375-400 nm) generated by a household compact fluorescent lamp (CFL) can activate acetophenone, a monoarylketone, to catalyze the fluorination of unactivated C(sp3)–H groups. Acetophenone is a colorless oil that has only a trace amount of absorption above 375 nm (n→Π* transition (λmax

~325 nm). We demonstrated that CFL-irradation (>375 nm) can effectively promote its photoexcitation. We further showed that certain classic UV-promoted photoreactions of monoarylketones and enones/enals can also be induced by CFL-irradiation. For example, photolysis of cyclopentenone in 2-propanol gave the ethereal C–H abstraction/conjugate addition product effectively.

ZHENG CHEN, AU-1731, The University of Texas Health Science Center at Houston. MOLECULAR MECHANISMS OF ACTION OF CLOCK-MODULATING SMALL MOLECULES. In the first study, we successfully identified protein targets of Nobiletin/CEM5 (NOB), a clock-enhancing polymethoxylated flavonoid showing robust clock-dependent metabolic efficacy (He et. al., will resubmit in August). Several lines of evidence suggested a family of nuclear hormone receptors RORs are direct targets of NOB. We conducted saturation binding experiments and measured Kd by Scatchard plots. Using competitive filter binding assays, we showed that RORs directly interact with NOB, with Kd values in the range of 10-7 – 10-9

, depending on isoforms. RORs play important roles in immunity, circadian rhythms and metabolism, and our studies reveal a natural ligand for these key proteins. I consider this a breakthrough finding in our entire program, which opens up new exciting venues for further biochemical and functional studies. In another study (Nohara et. al., 2015), we identified the master transcription factors C/EBPs (both α and β) as cellular targets of NOB that play important regulatory roles in urea cycle gene expression and serum ammonia levels. In particular, we identified key promoter elements on the gene encoding carbamoyl phosphate synthase I (CPS1). We are currently investigating a possible molecular interaction between C/EBPs and RORs. Finally (Jeong et. al., in press), in our studies of NOB efficacy in CIock ∆19 heterozygous mutant mice (Clk/+) that harbor a dominant negative version of the core clock component CLOCK, we serendipitously identified a novel posttranslational mechanism of clock regulation, i.e., BMAL1 degradation via autophagy. Specifically, BMAL1, the heterodimerization partner of CLOCK, is subjected to both proteasomal and autophagic degradation. Both degradation pathways are attenuated in Clk/+ mice, and the consequent elevation of BMAL1 levels and activities contributes to improved glucose homeostasis.

ZHIJIAN J. CHEN, I-1389, The University of Texas Southwestern Medical Center. BIOCHEMICAL MECHANISM OF MAVS ACTIVATION BY PRION-LIKE POLYMERIZATION.

MAVS is a mitochondrial membrane protein that plays a pivotal role in mediating innate immune responses to infections by RNA viruses. RNA virus infection delivers viral RNA into the cytoplasm, which is detected by the cytosolic RNA sensor RIG-I. RIG-I then interacts with MAVS, causing a highly robust, prion-like polymerization of MAVS on the mitochondrial outer membrane. The MAVS polymers then recruit the cytosolic signaling proteins TRAF2, TRAF5 and TRAF6 to the mitochondrial surface. These TRAF proteins in turn activate the protein kinases IKK and TBK1 which activate NF- κB and IRF3, respectively, to induce type-I interferons (IFNs) and other antiviral molecules. Our recent studies uncover a novel mechanism by which MAVS activates IRF3 to induce IFNs. We found that MAVS is phosphorylated by IKK and TBK1 at C-terminal residues that include a highly conserved pLxlS motif (where p indicates hydrophilic residue and x denotes any amino acid). Phosphorylation of the serine residue within this motif allows MAVS to interact with a positively charged surface of IRF3, thereby recruiting IRF3 for phosphorylation by TBK1. Remarkably, the pLxIS motif is conserved in several other adaptor proteins involved in antiviral innate immunity, including STING, which mediates IFN induction by cytosolic DNA, and TRIF, which is an adaptor for certain Toll-like receptors including TLR3 and TLR4. The serine residue in the pLxlS motif in STING and TRIF is also phosphorylated in response to stimulation of the respective pathway, and point mutation of this serine abolishes IRF3 activation and IFN induction. These results reveal a unified mechanism by which MAVS, STING and TRIF activate the interferon pathway, and explain why some stimuli such as TNFα and IL-1β can activate TBK1, but cannot lead to the phosphorylation of IRF3 and induction of IFNs – TNFα and IL-1β do not engage MAVS, STING or TRIF as an adaptor. Phosphorylation of MAVS, STING and TRIF provides a licensing mechanism for IRF3 phosphorylation by TBK1. thereby restricting IFN induction to those pathways that are important for antimicrobial responses. This mechanism helps prevent inflammatory and autoimmune diseases because excessive interferons are toxic.

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CHENG-MING CHIANG, I-1805, The University of Texas Southwestern Medical Center. MECHANISTIC ACTION OF BET COMPOUND INHIBITORS IN CANCER THERAPEUTICS. For Objective I, we extended our previous finding that Hit-G and Hit-I compounds indeed regulate Brd4 binding to acetylated chromatin in a gene-specific manner by further examining whether phosphorylation-dependent Brd4 binding to acetylated chromatin and to a sequence-specific DNA-binding protein (e.g., p53 or HPV-encoded E2 protein) could be inhibited by Hit-C and Hit-I compounds in a sequential or concurrent manner. Using p300-acetylated HeLa chromatin and purified recombinant HPV18 E2 protein for in vitro binding to recombinant wild-type and domain-specific deletion mutants of human Brd4, we found that Hit-C apparently blocked phospho-Brd4 interaction first with E2 and then with acetylated chromatin. This result was also illustrated in cell-based assays measuring E2 binding to its targeted chromatin that in turn regulates E2-dependent promoter activity.

For Objective II, we found that addition of Hit-C compound in the cell culture medium significantly inhibits E2-regulated MMP-9 gene expression, which was simultaneously measured by chromatin immunoprecipitation (ChIP) for factor binding, by quantitative RT-PCR for RNA level, and by Western blotting for protein expression. Interesting findings include direct E2 binding to an E2-binding site and indirect E2 regulation through AP-1- and NFκB-binding sites found in the human MMP-9 promoter-proximal region. Importantly, active forms of AP-1 (i.e., c-Jun rather than JunB and JunO) and NFκB (the nuclear form rather than the cytoplasmic form) only bind their respective binding sites in differentiating, but not proliferating, human keratinocytes, further illustrating the importance of factor switch and combinatorial regulation in eukaryotic transcription.

WAH CHIU, Q-1242, Baylor College of Medicine. STRUCTURAL STUDIES OF VIRUS BY Cryo-EM.

We had a very productive year both in terms of publications and new discoveries related to the enhancement of cryoEM as a reliable atomic resolution structural biology tool, as well as uncovering structures of different viruses infecting bacteria, plants and animals in the context of the virus assembly and host infection process. Our major findings included: (1) Demonstrating the feasibility of using the first generation of direct detector camera (DE12) for obtaining a cryoEM map of Brome Mosaic Virus at 3.8Å resolution, and developing a new model validation protocol analogous to that used in X-ray crystallography. (2) Unexpectedly discovering a new reovirus, Fako virus, collected from the southwest Cameroon by our collaborators. Its subnanometer resolution cryoEM structure revealed it to have the most simplified capsid architecture and genome organization in this virus subfamily. This raised the issue of the roles of various capsid proteins for the virus assembly and stability. (3) Resolving the structural organization of the portal protein complex machinery at one of the twelve vertices of PRD1, a membrane-containing DNA bacteriophage, without imposing symmetry in the reconstruction. Comparing the structures of mature, procapsid and mutant PRD1 particles led us to propose an assembly pathway for genome packaging in the PRD1 virion. (4) Solving the structure of the lemon-shaped haloarchael virion by electron cryo-tomography. We found it to have a uniform tail but variable capsid structure among different virions. This virus can be triggered to transform its shape to an empty helical tube, suggesting a genome release mechanism. (5) Resolving a 4.7 Å structure of marine bacteriophage Syn5, with an unprecedented structural arrangement of three capsid proteins in an icosahedron. (6) Using a 9Å resolution cryoEM map of a nematode-infecting virus to determine a 3.2 Å X-ray crystal structure resembling that of a plant virus.

YUH MIN CHOOK, I-1532, The University of Texas Southwestern Medical Center. MECHANISMS OF NUCLEAR EXPORT CARGO DISSOCIATION.

Structural and biochemical studies of the Msn5-RanGTP-RanBP1 complex aims to explain the mechanism of nuclear export cargo dissociation, and is an important prelude structure determination of Msn5-cargo-Ran complexes to define a new class of NES. We have purified Msn5, RanGTP and RanBP1 for Aim 1 of the proposal and shown that, unlike the exportin CRM1, which forms a stable and high affinity complex with RanGTP and RanBP1, Msn5 does not form a ternary complex with RanGTP and RanBP1. These results suggest that Msn5 uses an entirely different mechanism of cargo dissociation than other known exportins. We are currently investigating the role of a nucleoporin Nupi 59, which is found on the cytoplasmic fibrils of the nuclear pore complex (NRC), in dissociating cargos from Msn5 upon its arrival to the cytoplasmic side of the NRC. We have expressed and purified multiple fragments of the large nucleoporin to probe for interactions with Msn5. In Aim 2, we have successfully reconstituted several Msn5-Pho4-Ran complexes. We have purified various fragments of cargo Pho4, and phosphorylated the proteins in vitro with kinase complex Pho80/Pho85. Msn5 will only bind to phosphorylated Pho4. Large-scale assembly of Msn5-phospho-Pho4-Ran complexes is in progress for structure determination by X-ray crystallography. We will express and map the NESs of other Msn5 cargos such as the transcription factor Crz1.

DAVID T. CHUANG, I-1286, The University of Texas Southwestern Medical Center. MITOCHONDRIAL SIGNALING BY REVERSIBLE PHOSPHORYLATION. To further improve the 1050 of PS-series pyruvate dehydrogenase kinase (PDK) inhibitors, we have used structure-based design targeting the entrance region of the ATP-binding pocket in the PDK structures. We synthesized a new precursor PS-Br, which allows for expansion of the repertoire of new PDK inhibitors. This was followed by the installation of different R groups to position 5 of the bicyclic isoindoline moiety using various coupling reagents (R-NH2, R-OH, R-SH, R-COOR', and RCH2Br). One of the PS-Br derivatives PS46 shows IC50 of 49 nM and Kd of 20 nM, which are significantly better than the previously reported PS10. Potential therapeutic effects of PS46 on lowering glucose levels and mitigating hepatic steatosis in animal models are in progress. In parallel to the above studies, we showed that treatment of Zucker obese rats with the more stable branched-chain keto acid dehydrogenase kinase (BDK) inhibitor BT2 at 20 mg/kg/day for one week significantly improved glucose tolerance and reduced plasma insulin levels. The BT2 treatment also results in lowering of circulating insulin and lactate. Based on these preliminary results, we will address: 1) the causal relationship between BCAA accumulation and

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insulin resistance, and 2) the molecular mechanism by which BDK inhibitors improve insulin sensitivity. ABRAHAM CLEARFIELD, A-0673, Texas A&M University. METAL PHOSPHONATES AS CRYSTAL ENGINEERED SOLIDS AND PLATFORMS FOR DRUG DELIVERY. Our research moved in several directions during this past year. It centers about zirconium phosphate [Zr(HPO4)2·H2O, ZrP]. In collaboration with Prof. Hong Liang, a Mechanical Engineer in the Materials Science Department, we have determined that incorporation of amines between the layers of ZrP imparts lubricant properties to them. The addition of these particles to mineral oil lowers the viscosity and the nano-sheets are effective in friction reduction. In a second program we have bonded ethoxysilyl groups to the external surfaces of nano-particle ZrP and affixed Wilkinson's catalyst, CIRh(PPh3)3

to the silane. These particles were then used to hydrogenate I-dodecene. The reaction proceeded with unprecedented speed and the catalyst could be recovered and recycled 15 times with no loss of activity. This reaction is close to homogeneous catalysis but with the advantage of easy recovery of the catalyst. In a previous study we had prepared a series of Metal-Organic Frameworks (MOFs) with flexible linkers. Having determined their crystal structures, a crystal of one of them was mounted on the Berkeley synchrotron and X-ray data gathered as the crystal was subjected to increasing pressures. The structures were analyzed to show the contortions of the compound as pressure was added. Upon return to ambient pressure the original structure was restored. An eminent theoretician, Francois-Xavier Coudert, carried out quantum mechanical calculations based upon our results. Not only did he validate our results but determined that a structural transition involving a reversible proton transfer between a water molecule and the phosphate linker takes place. Progress has also been made in our medical program. Our paper on intercalation of the anti-cancer drug molybdocene into ZrP and its effect on a tumor were submitted for publication in Journal of Organometallic Chemistry. We have also been able to load the neurological drugs dopamine and carbonazepine within the layers of α-ZrP. Our plan for this summer is to purchase naked mice to carry out in vivo results on breast cancer tumors with ZrP loaded anti-breast cancer drugs.

CECILIA CLEMENTI, C-1570, Rice University. MAPPING THE FREE ENERGY LANDSCAPE OF PROTEINS BY COMBINING THEORY AND EXPERIMENT. On the base of our previous results, we have developed a new approach to sample the configurational space of complex macromolecular systems. The new method essentially combines our previously developed LSDMap algorithm with the ideas of the popular metadynamics sampling scheme. Metadynamics speeds up the sampling of a high-dimensional system by biasing the dynamics away from regions that have already been visited. In order to define these regions, the knowledge of a set of collective coordinates is required. This requirement is the main limitation of this method, as oftentimes the choice of a good set of collective coordinates is not trivial, and the results depend on this choice. LSDMap provides a solution to this problem as it can extract optimal collective coordinates directly from the data, without any a priori knowledge of this system. Combining the two approaches allow us to speed up the sampling of molecular systems by several orders of magnitude. Moreover, by keeping track of the biases used in the dynamics, the sampling statistics can be easily unbiased and the correct Boltzmann distribution is recovered. A publication on this approach is in preparation. In addition, in collaboration with F. Noe from the FU of Berlin, Germany, we have started to combine our adaptive sampling approaches with the Markov State Models methodology. One publication is in preparation and one has been submitted.

We are also applying these methodologies to several systems. We have studied the functional dynamics of the Photoactive Yellow Protein (one paper published), the anomalous folding process of the proteins in the spectrin family (one paper in preparation), and the effect of energy heterogeneity on the folding of several single domain proteins (one paper in preparation). In addition, in collaboration with M. Meuwly from U Basel, Switzerland, we have studied O2 migration in truncated hemoglobin (one paper published).

MELANIE H. COBB, I-1243, The University of Texas Southwestern Medical Center. REGULATORY AND CATALYTIC PROPERTIES OF MAP KINASE CASCADES. We have completed the structure of an ERK2 mutant associated with human cancers. The mutation disrupts the docking site on ERK2 for protein substrates. The mutant also dimerizes less well with wild type ERK2 and homodimerizes poorly. These findings again support the idea that there is communication between the ERK2 dimer interface and the substrate docking site. The C-terminal domain and activation loop are less ordered. The activation loop is no longer bound to the C-terminal domain, as it is in the low activity wild type structure. This observation supports the conclusion that the docking site and the activation loop are energetically coupled. The released activation loop may increase the ability of ERK2 to auto-activate, but thus far we find no evidence of increased activity in cells. We have also evaluated ERK2 activation loop plasticity by studying the effect of phosphorylation of T188 of ERK2 on its activity and DNA binding. This residue lies in the P+1 pocket which binds the residue immediately after the phosphorylation site in kinase substrates. This residue is highly conserved among the protein kinases and this threonine interacts with the catalytic base in some kinase crystal structures. This protein has low kinase activity but the pT188 form of ERK2 binds in vitro to oligonucleotides from several gene promoters better than unphosphorylated ERK2. Binding of ERK2 phosphorylated on the activating residues, Y185 and T183, is roughly equivalent. We have developed a gel shift assay that is semi-quantitative and estimate the Kd for ERK binding to be in the range of 50-100 nM, in the same range as the average concentration of ERK1/2 in cells.

For Aim 3, we are making WNK1 peptides to identify the smallest that binds the p85 cSH2 for structural analysis.

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JEFFERY L. COFFER, P-1212, Texas Christian University. HOLLOW SEMICONDUCTOR NANOTUBES: STRUCTURAL AND COMPOSITIONAL CONTROL. Our recent efforts on this project cover two distinct areas. The first involves investigations into the range of surface functionalities that can be covalently attached to silicon nanotubes (SiNTs), with concomitant modification of associated physico-chemical properties. Use of alkoxide-coupling chemistry provides facile entry to a range of moieties; for example, aminopropyltriethoxysilane (APTES) has been employed as a linker, whereby the siloxy species covalently binds to surface silicon atoms of the nanotube, and the amino terminus is exposed and available for conjugation with a fluorescent probe molecule such as Alexa Fluor 594 (red emission) or fluorescein isothiocyanate (green emission). Subsequent quantitative mapping experiments suggest a uniform surface coverage of 1 probe molecule per 1 nm2 on the nanotube surface. These amine-terminated nanotube surfaces also provide ready electrostatic binding to complementary-charged macromolecules such as DNA oligomers; additional experiments investigating the properties of such structures with more complex surface species are now underway. The second area of emphasis involves magnetic relaxometry measurements of superparagmagnetic iron oxide nanocrystals infiltrated into hollow silicon nanotubes of varying wall thickness. For such structures, both longitudinal r1 and transverse r2 in both water and PBS at 37 °C were evaluated. The r2/r1 ratios for are higher than free Fe3O4 NPs in solution; Fe3O4 NPs confined inside SiNTs increase significantly T2 due to the confinement of a relatively high density of Fe3O4 NPs in a restricted volume. For such samples in water, T2 relaxivity increases as the SiNTs shell thickness increases, as D (diffusivity) is assumed to dominate the relaxation mechanism (1/T2

α l/D). Such experiments confirm the ability of the SiNT cavity to significantly alter physical properties of encapsulated species such as these magnetic nanocrystals.

DON M. COLTART, E-1806, University of Houston. NEW CATALYTIC ASYMMETRIC CARBON-CARBON BOND FORMING METHODS. The focus of the grant proposal in question is the development of new catalytic asymmetric methods using aza- and nitrosoalkene substrates. We have found that the simple combination of Grignard reagents – the most readily available and common of all organometallic reagents – and α-epoxy N-sulfonyl hydrazones results in the highly (up to >25:1) syn-selective formation of β-hydroxy N-sulfonyl hydrazones having up to all-carbon a-quaternary centers. This transformation is remarkable in its ability to incorporate an unprecedented range of carbon-based substituents, including 1°, 2°, and 3° alkyl, alkenyl, aryl, allenyl, and alkynyl. This has not previously been possible via a single method in the context of α-carbonyl-based functionalization. Subsequent hydrolysis of the β-hydroxy N-sulfonyl hydrazone products produces the corresponding β-hydroxy ketones. In addition to hydrolysis, the β-hydroxy N-sulfonyl hydrazone products are poised to undergo numerous different known synthetic transformations via well-established chemistry, giving rise to a wide array of useful structures that are of considerable value in the synthesis of natural products. A manuscript describing our preliminary data on this project has been accepted for publication in Nature Chemistry. We are currently working to extend the above chemistry to α-aziridine hydrazones, and have promising preliminary results. We have established for the first time that such systems can be converted to 1-amido-2-azoalkenes in a manner analogous to the initial steps of the Eschenmoser-Tanabe (ET) fragmentation of α-epoxy N-sulfonyl hydrazones. However, unlike in the ET fragmentation, we have trapped the intermediates with various carbon based nucleophiles, thereby providing fundamentally new and stereocontrolled approach to chiral nitrogen heterocycles having all sp3

-hybridized ring carbons, and up to all carbon quaternary centers. Due to the present limitations associated with their synthesis, the potential of chiral nitrogen heterocycles in drug development has yet to be fully realized. We anticipate that the new transformation we are developing will, therefore, prove to be valuable.

NICHOLAS K. CONRAD, I-1732, The University of Texas Southwestern Medical Center. BIOCHEMICAL ANALYSIS OF A NUCLEAR POLY(A)-DEPENDENT RNA DECAY PATHWAY.

In the nucleus of mammalian cells, RNAs are subject to degradation at nearly every step of gene expression. Despite their impact on gene expression, the mechanisms that cells use to degrade nuclear RNAs and the regulation of these pathways remains poorly defined. During our previous reporting period, we published the definition of a poly(A) tail-dependent decay pathway dedicated to the degradation of nuclear polyadenylated transcripts (Bresson and Conrad, 2013). We currently have a paper under review (PLoS Genetics) that further defines the cellular targets of this pathway and also solidifies the role of the canonical poly(A) polymerases, PAPα and PAPγ, in this decay pathway, which we dubbed PPD, for PABPN1 and PAPα/γ-mediated RNA decay. In addition, we recently investigated a potential role for the mRNA export factor, REF/Aly in nuclear RNA decay. These studies led to the surprising revelation that depletion of REF/Aly decreases transcription levels of specific RNAs. This work was published in Nucleic Acids Research (Stubbs and Conrad, 2015). Despite significant efforts, we have yet to be able to successfully reconstitute this decay pathway in vitro. In the upcoming year, we will continue our attempts to define this pathway in vitro and to tease apart the roles of PAPα/γ, PABPN1, and the exosome in nuclear RNA decay. We are particularly interested to examine the role of hyperadenylation in nuclear decay and the control of the pathway by other nuclear factors involved in splicing and pre-mRNA export. Finally, we now have evidence that PPD is important for restricting gene expression of the Kaposi's sarcoma-associated herpes virus, so we will further explore the connections between PPD and viral gene expression.

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LYDIA M. CONTRERAS, F-1756, The University of Texas at Austin. IN VIVO STRUCTURE CHARACTERIZATION OF CATALYTIC RNAs BY FLUORESCENCE. I. Extended use of our fluorescence-based assay to characterization of another important RNA regulator within the carbon storage system that is critical for bacterial pathogenesis (CsrB). Given that this RNA is highly structurally complex (i.e. with 18 binding sites), our approach has been used to determine differential accessibility for local regions of csrB and assess their individual contributions to their function. II. Demonstration that genomic libraries of factors that affect RNA folding can be screened using fluorescence oligonucleotide hybridization. We have profiled the gI intron in vivo in both wild-type and in an stpA mutant strain; and have confirmed that the stpA chaperone influences gI intron folding, as previously reported in vitro. We are currently analyzing results from a generated a transposon library to find other factors that affect folding in vivo. III. Demonstration of the ability to capture structural changes that result from posttranscriptional modifications and to assay these in the context of native levels of RNA expression. Using a tRNA model, we have established a system to study the role of the universal pseudouridylation at position 55 on the tRNA structure. We have also demonstrated the ability to study native levels with the optimized system. IV. Showed early promise for high-throughput capabilities with early control experiments. We first re-designed our constructs via Golden Gate cloning to be able to rapidly synthesize a large number of probes to assay different local structural regions. We have also designed a high-throughput construct that exploits control of transcriptional elongation as a measure of structural accessibility. We showed through Northern blotting that transcription elongation (transcript size) correlates to accessibility.

V. Contributed fundamental understanding to principles of the role of structural accessibility in RNA targeting. We derived a biophysical model for this work (submitted for publication).

DAVID R. COREY, I-1244, The University of Texas Southwestern Medical Center. RECOGNITION OF DNA BY SYNTHETIC OLIGOMERS. During the past year we have made substantial progress on both new and existing projects that focus on using synthetic oligonucleotides to manipulate transcription and splicing. 1) To identify new targets for regulating gene expression we developed a more efficient method for RNA sequencing that allows us to detect nuclear RNA sequences that are bound to Argonaute 2 (AGO2). AGO2 is the key protein component of the RNAi machinery, and by localizing its binding sites with nuclear RNA helps identify sites where regulation might occur. Our data reveals many AGO2 binding sites at gene promoters and exon/intron junctions, suggesting a role for the RNAi machinery in controlling transcription and splicing respectively. 2) We have previously shown that synthetic chemically modified single-stranded silencing RNAs (ss-siRNAs) can inhibit gene translation. Even though these compounds are single stranded rather than double stranded, they are able to function through the RNAi pathway. We have now observed that these compounds can target exon/intron junctions and induce alternative splicing. This work provides another example of how RNAi can be used to alter gene expression in mammalian cell nuclei.

3) We have completed analysis by mass spectrometry and experimental validation of the protein partners for AGO2 in cell nuclei. We find that key protein interactions are conserved between nuclei and cytoplasm. Interacting partners include AGO3 and all three GW182 paralogs. This study is further evidence that the mechanism of RNAi in mammalian cell nuclei will resemble RNAi in the cytoplasm. Our mass spectrometry investigated binding partners of both endogenous AGO2 and FLAG-tagged AGO2. By comparing results from two different isolation strategies, we are introducing a crosschecking protocol that should prove generally useful for prioritizing candidate proteins revealed during mass spectrometry.

ANTHONY COZZOLINO, D-1838, Texas Tech University. PHOTOISOMERIZABLE LIGANDS FOR LIGHT HARVESTING BY TRANSITION METAL COMPLEXES. The proposal for this grant outlined the following objectives for 2014-2017: 1) synthesis of photoswitchable ligands, 2) metallation of ligands, 3) photophysical and electrochemical studies, 4) reactivity studies and 5) computational modeling of these systems. The last year has seen progress towards a number of these goals. We have prepared two photoswitchable carboxanuidine ligands (A and B - groups participating in electrocyclization are depicted in bold). Considerable effort was devoted to developing scalable and adaptable synthetic approaches for A and B. The photophysical properties, the acid/base properties and the electrochemical properties are being determined and this is the subject matter of a planned paper on this material. Three additional photoswitchable ligands are in various stages of synthesis and metallation studies have begun on A and B with first-row transition metals. Studies of these complexes are expected to yield additional manuscripts.

Concurrent with the synthetic forays, density functional theory is being used to shed light on the electronic properties of these and other planned ligands in both of their isomeric states. This is also being extended to hypothetical coordination complexes and will be the subject matter of a future manuscript.

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LUIS G. CUELLO, BI-1757, Texas Tech University Health Science Center. CRYSTALLOGRAPHIC AND FUNCTIONAL STUDIES IN KcsA-Kv CHANNEL CHIMERAS THAT DIFFER IN C-TYPE INACTIVATION PROPERTIES. During this grant year, we have continued our effort to elucidate the molecular basis of the structural changes associated to C-type inactivation within the Kv channels selectivity filter (SF). To accomplish this goal, we have solved the structure of a KcsA-Kv channel chimera (solved last year) in which the channel SF resembles the one found in Kv channel in different alkali metal ions. Initially, we have obtained high-resolution diffracting crystal in sodium ions. Currently, we are pursuing rubidium, cesium and thallium containing structures. Additionally, we are including a phenylalanine residue at the position 67 of this chimera channel, which usually is a tryptophan. It is very well known that in the Shaker potassium channel, a phenylalanine at the equivalent position W434F yield a channel constitutively C-type inactivated but the molecular basis of this process have remained unknown for almost three decades. We attempt to provide a structural explanation for this peculiar behavior using this back door strategy.

A concomitant electrophysiological characterization of this KcsA-Kv chimeric channel is an ongoing part of this project and during this past year we have expanded this study in the presence of different permeant ions. We have finished and polished the experimental results for several scientific articles that will be submitted during the second half of the year 2015 and the first half of the year 2016.

PENGCHENG DAI, C-1839, Rice Univesity. SPIN DYNAMICS IN SINGLE MOLECULAR MAGNETS. During the current grant year, our group published ten papers describing our progress in studying spin dynamics in iron based high-temperature

superconductors. This include the discovery of spin nematic phase in Ni-doped BaFe2As2 iron pnictides published in Science, and the discovery of an avoided quantum critical point in P-doped BaFe2As2

published in Physical Review Letters. In addition, the PI has a long review article accepted by Reviews of Modern Physics describing recent progress in the field. In the following, we list the entire published paper with Welch support acknowledged.

KEVIN N. DALBY, F-1390, The University of Texas at Austin. TARGETING MELK FOR CANCER THERAPY. Our preliminary results and recent findings suggest that MELK is an important therapeutic target for Triple Negative Breast Cancer, we embarked on a program to develop MELK-selective inhibitors. Overexpression of MELK (residues 2-340) in Escherichia coli and subsequent MELK purification facilitated the development of a robust screening assay. This allowed the identification of several MELK inhibitors from a library of drug-like kinase inhibitors. We verified their mechanism of inhibition following resynthesis and enzymatic analysis. Recently, the structure of the catalytic domain of human MELK was reported. We have purified the human form suitable for structural analysis. We have already embarked on a medicinal chemistry program and improved on the potency of a hit by more than 100-fold through the discovery of MELK-In-7 (Ki=350±100 pM) and MELK-In-8 (Ki=12±1 nM). These inhibitors exhibited significant cytotoxicity (IC50 1.1-2.5 µM) against HCC70, BT-549, and MDA-MB-231 breast cancer cells, but MELK-In-7 had no activity against non-invasive, non-tumorigenic MCF-10A human breast epithelial cells and low activity against SUM-159 low-MELK-expressing cells, indicating its specificity for MELK-overexpressing cancer cells. Treatment of HCC70 and BT-549 cells with MELK-In-7 reduced mammosphere formation, migration, and invasion. Furthermore, MELK-In-7 reduced CD24-/CD44+ subpopulations and ALDH activity in HCC70 cells, further confirming that MELK promotes self-renewal and maintenance of CSCs in vitro. Because we have potent lead MELK inhibitors (K i

=390 pm), as well as highly purified MELK protein, we are well positioned to embark on a program of structure-based drug design to obtain highly potent (picomolar) and selective MELK inhibitors and test them in preclinical models.

GAUDENZ DANUSER, I-1840, The University of Texas Southwestern Medical Center. PROBING ONCOGENIC FUNCTIONS OF VIMENTIN FILAMENTS BY SMALL MOLECULE SCREENS. The unique aspect of the proposed screen is the use of high-resolution imaging and advanced computational image analysis for identifying compounds with 'non-trivial' effects (i.e. network organization as opposed to just disassembly) on the vimentin cytoskeleton. To this end, we devoted much effort to combining high-resolution imaging in the 384-well format of the compound library. There were numerous unexpected hurdles, most importantly a mechanical incompatibility of the plate with objective lens and aberrations associated with imperfections in the cover glass of the plates. Both issues are peculiar to our novel use of high-resolution optics and thus have never been dealt with in the screening facility. Dr. Zhenweng Zhang did a remarkable job in engineering special sample holders and software for image acquisition that conquer these problems. We have concluded several pilot screens with positive controls and are now prepared to run the 8K compound screen.

In parallel we validated our network analysis software based on the positive controls. We learned that for robust identification of compounds with a significant effect it will be necessary to perform a multi-parametric approach, i.e. no single parameter of the network organization is sensitive enough to identify true compound effects at a minimal rate of false positives. We have written software that extracts ~30 parameters from the vimentin network and combines them in a voting scheme to generate a z-score for compound identification. Based on this result we have received green light from the facility to perform the screen. Thus, we will reach the goal for year one with a delay of three to four months. Our research plan for year two has built-in time reserves for unexpected technical hurdles. Thus, no change from the original time plan is necessary.

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DONALD J. DARENSBOURG, A-0923, Texas A&M University. DESIGN AND REACTIVITY STUDIES OF METAL CATALYSTS FOR THE PRODUCTION OF POLYCARBONATES FROM NOVEL OXIRANES AND CARBON DIOXIDE. Common CO2-based polycarbonates are known to be highly hydrophobic, and this "inert" property makes them difficult for the covalent immobilization of bioactive molecules. A practical method for modifying polymers is to introduce various functional groups that permit decoration of polymer chains with bioactive substances. In this report, CO2-based poly(2-vinyloxirane carbonate) (PVIC) with more than 99% carbonate linkages is isolated from the CO2/2-vinyloxirane alternating copolymerization catalyzed by the bifunctional catalyst [(1R,2R)-SalenCo(III)(DNP)2] (2) (DNP = 2,4-dinitrophenolate) bearing a quaternary ammonium salt on the ligand framework. It was also observed that the presence of propylene oxide significantly activates 2-vinyloxirane for incorporation into the polymer chain, as well as inhibits the formation of cyclic carbonate in the terpolymerization process. DSC studies demonstrate that the glass transition temperature (Tg) decreases with the increase in the content of vinyl groups in the polycarbonate. By way of thiol-ene coupling, showing mainly "click" characteristics and nearly quantitative yields, amphiphilic polycarbonates (PVIC-OH and PVIC-COOH) with multiple hydroxy or carboxy functionalities have been prepared, providing suitable reactivities for further modifications (ring-opening of L-aspartic acid anhydride hydrochloride salt and deprotonation by aqueous ammonium hydroxide (NH4OH(aq))) to successfully isolate the water-soluble CO2-based polycarbonate PVIC-COONH4, and the PVIC-OH-Asp polymer which shows particles dispersed in water with a hydrodynamic diameter Dn = 32.2 ± 8.8 nm. It is presumed that this emerging class of amphiphilic/water-soluble polycarbonates could embody a powerful platform for bio- and drug conjugation. In contrast to lower Tgs of PVIC, P(VIC-co-PC), PVIC-OH and PVIC-COOH, the polycarbonates PVIC-OH-Asp and PVIC-COONH4 show higher Tg

s as a consequence of their intrinsic ionic property (ammonium salts).

MARCETTA Y. DARENSBOURG, A-0924, Texas A&M University. SYNTHETIC ANALOGUES AND REACTIVITY STUDIES OF IRON, NICKEL, AND ZINC BIOMIMETIC COMPLEXES CONTAINING HISTIDINE, CYSTEINE, AND NITRIC OXIDE AS LIGANDS. The presence of N2S2 binding sites in proteins, derived from a Cys-X-Cys tripeptide motif and involving S-based reactivity towards exogeneous metals, has provided inspiration for the study of metallodithiolates as a unique class of ligands. Our work in this area (> 40 publications in last two decades) was incorporated into a substantial Chemical Reviews article with > 200 references. The range of structural forms possible is represented in the C.R. TOG graphic shown at right. Not shown are dinitrosyl iron acceptors which are proving to be excellent structural, spectroscopic, and electrochemical reporters and diagnostics of the metal lodithiolate ligands. An Accounts of Chemical Research article (M-24X) gives opportunity to place our work in this developing area of bioinorganic chemistry, which focuses on Fe(NO)2 as a redox active unit, as well as the potential for this moiety to be involved in a) the stabilization of NO in important physiological processes, and b) the development of derivatives as NO delivery drugs. In addition to demonstrating the interplay of iron, NO, and 5- thiolate ligand redox processes the Fe(NO)2 unit figures prominently in development of new diiron hydrogenase, [FeFe]-H2ase active site functional models (published in the last reporting period and ongoing). Other work inspired by [FeFe]-H2ase involved important collaborations where we explored the potential of these unique coordination sites to induce other reactivities such as C-H bond activation and O2 uptake. Both of these works explore the effect of pendant amines built into second coordination spheres, giving us, along with fundamental studies, a better understanding of Nature's selection of the unique dithiolate cofactor in the [FeFe]-H2

ase active site.

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OLAFS DAUGULIS, E-1571, University of Houston. NEW METHODS FOR CARBON-HYDROGEN BOND FUNCTIONALIZATION. 1. We have developed series of reactions that allow for cobalt-catalyzed, aminoquinoline and picolinamide-directed functionalization of sp2 C-H bonds. Specifically, we have shown that aminoquinoline benzamides can be coupled with alkynes, alkenes, and carbon monoxide by employing Co(acac)2 or Co(OAc)2 catalysts, Mn(OAc)2 or Mn(OAc)3 co-catalysts, and oxygen (from air) as a terminal oxidant. The method shows excellent functional group tolerance and unusually general scope for alkyne and alkene coupling partners. Furthermore, such reactions have previously required rhodium catalysts. 2. We have prepared porous non-covalent organic frameworks characterized by excellent thermal stability, high porosities, and modular synthesis. The building blocks for these materials have been synthesized by employing C-H bond functionalization procedures developed in our lab. Crystals of this framework adsorb hydrocarbons, as well as ozone-depleting CFCs and fluorocarbons with weight capacities of up to 75%. 3. Carbon-hydrogen bond functionalization methodologies developed in our group were used for the synthesis of unusual ligands for transition metal-catalyzed olefin polymerization. Specifically, neutral nickel methyl complexes incorporating 2,8-diarylnaphthyl groups have been synthesized and characterized. These salicylaldiminato nickel systems are exceptionally active neutral nickel single component catalysts for the polymerization of ethylene capable of producing lightly branched ultrahigh-molecular-weight polyethylene (UHMWPE). Notably, these complexes are among very few late transition metal catalysts producing UHMWPE. Furthermore, cationic Pd(II) catalysts incorporating bulky 8-p-tolylnaphthyl substituted diimine ligands have been synthesized and investigated for ethylene polymerization and ethylene/methyl acrylate copolymerization. Homopolymerization of ethylene at room temperature resulted in branched polyethylene with narrow Mw/Mn

values, indicative of a living polymerization. A mechanistic study revealed that the catalyst resting state was an alkyl olefin complex and that the turnover-limiting step was migratory insertion. Our mechanistic data clearly demonstrate that axial shielding by the capping tolyl groups is far more effective than shielding achieved by the ortho-isopropyl groups in classical Brookhart-type catalysts.

JEF K. DE BRABANDER, I-1422, The University of Texas Southwestern Medical Center. NOVEL HETEROCYCLIZATIONS FOR NATURAL PRODUCT SYNTHESIS.

During the past grant year, we have continued to make progress in the area of heterocycle synthesis. Our methodology for the synthesis of 2-substituted dihydroquinoxalinones via a copper-catalyzed N-arylation of unprotected alpha amino acids with 2-iodoanilines has now been published. In the area of natural product synthesis and biological activity, we have a manuscript accepted for publication related to the in vivo anticancer efficacy of our totally synthetic natural product peloruside A. Finally, we have made very significant progress towards a total synthesis of the novel marine bacteria-derived natural product termed Mangrolide A. Mangrolide possesses potent gram-negative selective antibacterial activity. Its structure consists of an 18-membered macrolactone decorated with an unusual disaccharide. Mechanism of action studies revealed that mangrolide interferes with the ribosomal proofreading process, leading to an increased rate of error in protein synthesis. This is the first example of a macrolide antibiotic displaying the mechanism of action found for aminoglycosides. Because we established mangrolide not to by nephrotoxic, we are optimistic that it will represent a valuable new alternative to aminoglycosides for the treatment of clinically relevant gram-negative infections. We have synthesized several diastereomers of the mangrolide aglycone and the mangrolide disaccharide fragment, leading to a full structural and stereochemical assignment. We are poised to explore efficient glycosidations strategies for the synthesis of mangrolide and disaccharide analogs during the next grant year.

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RALPH J. DEBERARDINIS, I-1733, The University of Texas Southwestern Medical Center. GLUTAMINE-DEPENDENT REDUCTIVE CARBOXYLATION: A METABOLIC ACHILLES' HEEL IN CANCER. Aim 1: We identified three new contexts in which glutamine-dependent reductive carboxylation (GDRC) arises and enables cells to maintain precursor pools for growth. In the first, we demonstrated that silencing the enzyme pyruvate dehydrogenase (PDH) induces a cytosolic GDRC flux that enables cells to maintain lipid synthesis and proliferation (Rajagopalan et al, in press). In the second, we determined that mutation of the LIPT1 gene encoding lipoyltransferase-1 an enzyme required for the activation of PDH and several other enzymes, induces a large gain in GDRC activity in cancer cells; we identified human patients with constitutive loss of this enzyme and are now trying to understand whether GDRC serves an adaptive function in cells from these patients. Third, we demonstrated that detachment of cancer cells from a matrix induces a cytosolic GDRC mediated by isocitrate dehydrogenase-1 (IDH1). Strikingly, IDH1 is dispensable for cell growth as long as the cells are attached to a solid matrix. In the matrix detached state, genetic deletion of IDH1 limits cell growth through a mechanism that involves a large increase in mitochondrial reactive oxygen species. We are now revising a manuscript reporting these findings for the journal Nature.

Aim 2: The last progress report included the observation that lung cancer cell lines with mutations in EGFR contain unusually high levels of the GDRC pathway, whereas this pathway is not elevated in cells with other lung cancer driver mutations (e.g. KRAS, PIK3CA, etc). We have now confirmed that multiple inhibitors of the EGFR signaling pathway are toxic to cells with GDRC. We are studying the mechanism that links EGFR signaling to GDRC. We also obtained a novel IDH1 inhibitor through collaboration with GlaxoSmith Kline. We used this compound to demonstrate that inhibiting IDH1-mediated GDRC enhances mitochondrial reactive oxygen species and limits cell growth in the matrix-detached state.

GEORGE N. DEMARTINO, I-1500, The University of Texas Southwestern Medical Center. REGULATION OF PROTEASOME FUNCTION BY REVERSIBLE SUMOYLATION. In the previous progress report we described the successful in vitro modification of 26S proteasome by SUMOylation and characterization of the corresponding inhibitory effects of this modification on proteasome activity. During the past year, we have demonstrated that SENP1 deSUMOylates the proteasome by removing SUMO from the Rpt2 subunit of the PA700 regulatory complex. This action restores proteasome activity to normal levels, as measured by the hydrolysis of short model peptides and by the hydrolysis of a model polyubiquitylated protein, (Ub)n-Sic. SENP1 also restores the SUMO-inhibited ATPase activity of 26S to normal levels. These findings are consistent with and support our hypothesis that SUMOylation negatively regulates proteasome function and that SENP1 reverses this effect. During the past year we have also begun to characterize the action of 26S proteasome on mixed SUMOylated/polyubiqutiylated protein substrates, as required for analysis of the effects of SENP1 on these substrates. As expected, in vitro production of these substrates in amounts and purity required for biochemical analysis has been technically challenging. Nevertheless, we have made steady progress and anticipate final success. First, we have engineered a SUMO consensus site into the C-terminus of Sic and have used SUMO E1, Ubc9, and SUMO to achieve in vitro modification of Sic. Although we are still completing analysis of purified SUMOylated Sic, we believe that the modification consists of short polySUMO chains. As expected, this substrate is not degraded by 26S. We are currently subjecting this protein to in vitro ubiquityation reactions to create mixed SUMO/ubiquitin-modified Sic for use in proteasome degradation assays. We expect that considerable effort will be required to optimize conditions for generation of this substrate, but we are confident of success. After production and characterization, this protein will be used as a model substrate to test the main hypothesis of the proposal and the role of SENPI.

As reported last year, we made the unexpected discovery that PI31 (PSMF-1) blocks proteasome SUMOylation. We have used CRISPR/Cas9 to create a HAP1 cell line that lacks PI31. We will use these cells to test the physiologic significance of this effect and as a possible alternative method of manipulating proteasomal SUMOylation. These studies should provide additional insight for the role of SUMOylation on proteasome function and on the currently uncertain physiologic functions of PI31.

H. V. RASIKA DIAS, Y-1289, The University of Texas at Arlington. METAL COMPLEXES OF FLUORINATED LIGANDS. We are exploring group 11 and 12 element chemistry using highly fluorinated ligand versions of tris(pyrazolyl)borates and pyrazolates or weakly coordinating counter-anions like [SbF6]ˉ

. Metal adducts of these "Teflon coated" ligands and weakly coordinating anions show unusually high thermal and air stability and very interesting chemical reactivity not usually seen with the related non-fluorinated analogs. During this project period, we reported the synthesis of tris(pyrazolyl)borate ligand supported zinc(II) isocyanide and nitrile adducts and a novel zinc(II) catalyzed carbon-halogen bond activation process via carbene insertion. We also uncovered the zinc mediated hydrocarbon functionalization chemistry. Fluorinated pyrazoles were used in the synthesis of acidic copper pyrazolates. These copper pyrazolates show π-acid/π-base chemistry with arenes like benzene. Several interesting sandwich-structures were discovered and reported. These π-acid/π-base adducts are also luminescent. Use of carbon nanotubes in this chemistry was also explored, which led to a new synthesis for nano-onions. The coordination chemistry of N-heterocyclic carbine-phosphinidene was investigated using Cu, Ag and Au halides. This study led to a series of halide bridged poly-metallic molecules. Group 11 trends were also reported.

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MICHAEL R. DIEHL, C-1625, Rice University. ACTIVATED SPATIAL REGULATION OF INTRACELLULAR CHEMISTRY.

Gaining chemical control over the spatial and dynamic properties of signaling networks is a daunting challenge that requires new abilities to define physical and chemical interactions among multiple signaling molecules and organelles, homogeneously, within a pollution of mammalian cells. To this end, we have generated mammalian cell lines that now possess genomic integration sites called 'landing pads' at specific loci within their genome. Inserted using CRIPSR-cas methods, these sites help optimize the homogeneity of protein expression by leveraging the locus specific integration of multi-component, synthetic gene circuits to control copy number and ratio of multiple genes as well as their epigenetic environment. Our landing pads contain logic elements that report successful genomic integration and help expedite experimental analyses. To facilitate controlled biophysical analyses of organelle - protein coupling, organelle mobility, and their impact on signaling responses, we have generated multi-gene constructs supporting the simultaneous visualization of peroxisomes, the endoplasmic reticulum, microtubules and actin networks within the same cells. These constructs also provide abilities to regulate peroxisomes' size and confinement microtubule via systematic tuning of microtubule bundling. While enhancing abilities to manipulate the targeting of proteins to organelles, the development of these new gene systems has opened the doors for new analyses of how interactions among the same and different organelles, and between organelles and their filament tracks impact organelle biogenesis; an important key to harnessing organelles as synthetic tools in living cells.

GUANGBIN DONG, F-1781, The University of Texas at Austin. SITE-SELECTIVE C–H BOND FUNCTIONALIZATION. (A) In search for alcohol-directed C-H functionalizations, we first developed A Pd-catalyzed ortho-acetoxylation of masked benzyl alcohols to synthesize various 2-hydroxyalkylphenol derivatives (Eq a). Two strategies were demonstrated to remove the directing group through N–O and C–O bond cleavages. (B) We also developed a strategy that directly installs a sulfonyloxyl group at a β-C–H bond of a masked alcohol and subsequently employs SN2 reactions to prepare various derivatives (Eq b). Substitution reactions with carbon, nitrogen, oxygen and other nucleophiles then leads to diverse functionalization that may help to streamline the synthesis of complex analogues for drug discovery.

(C) We further discovered a highly meta-selective C–H arylation using simple tertiary amines as the directing group. This method takes advantages of Pd/norbornene catalysis offering a distinct strategy to control the site-selectivity (Eq c).

IVÁN D'ORSO, I-1782, The University of Texas Southwestern Medical Center. COOPERATIVE ASSEMBLY OF HIV TRANSCRIPTION ELONGATION COMPLEXES.

The transcriptional program of HIV relies on the activity of cellular (NF-κB) and viral (HIV Tat) transcription activators, which recruit the elongation factor P-TEFb to the HIV promoter to phosphorylate RNA Polymerase II (Pol II). We previously found that P-TEFb is recruited as part of the inhibitory 7SK snRNP complex, which inactivates its kinase activity. However, it has long been unclear how the 7SK snRNP complex is recruited to the promoter and what is the function of this recruitment step. Using a proteomics approach of the 7SK snRNP complex we found that the KAP1/TRIM28 protein tethers the inhibitory complex to the promoter. Loss of KAP1 blocks 7SK snRNP recruitment to the promoter and abolishes the induction of the HIV genome in response to induction stimuli (TNF). Interestingly, we demonstrate that NF-κB (but not HIV Tat) functions in a KAP1-dependent manner, thus revealing unique activation strategies by the cellular and viral activators.

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Importantly, we showed that localized placement of the 7SK snRNP to promoters allows for rapid kinetics of transcription activation and robust stimulation by NF-κB in response to TNF. While the loss of KAP1 does not alter the interaction between NF-κB and the promoter, it delays the kinetics of P-TEFb recruitment and Pol II pause release in response to stimuli. We propose a model whereby the localized recruitment of an inactive, but primed, P-TEFb kinase to the HIV promoter is key for the rapid kinetics of inducible gene expression. Our findings provide a functional explanation for 7SK snRNP recruitment to promoters and represent a major step towards understanding the mechanisms that govern rapid and efficient transcriptional pause release at primary response genes like HIV.

MICHAEL DOWNER, F-1038, The University of Texas at Austin. FEMTOSECOND NONLINEAR SPECTROSCOPY OF COLUMN IV NANO-INTERFACE CHEMISTRY.

Our Welch-sponsored research focuses on characterizing bond structure and chemical interactions at nano-interfaces using noninvasive optical probes. Two collaborations with colleagues in UT's College of Engineering yielded new results. First, using optical microscopy and Mie scatter, we probed temperature-dependent microstructure in asphalt binders. Hysteresis in microstructure density between heating and cooling cycles was observed, and linked empirically to thermal hysteresis in the binder's mechanical strength. Second, using second-harmonic generation (SHG) scanning microscopy and Raman spectroscopy, we probed strain fields in Si-Si bonds surrounding copper through-silicon-via (TSV) columns, critical components of 3D integrated circuits. The new SHG method proved a faster, more sensitive strain diagnostic than the traditional Raman probe. Theoretical modeling of these results, and of SHG microscopy results on anti-phase domain (APD) defects in GaAs films on Si substrates and on new ferroelectric materials, reported last year, is progressing, in preparation for publication. In a separate initiative, we developed a tabletop, tunable, femtosecond hard x-ray source based on Compton scatter from a laser-plasma electron accelerator [Phys. Plasmas 22, 023106 (2015)] that will significantly enhance our suite of optical nano-interface probes. The PI chaired and hosted the 11th International Conference on Optics of Surfaces and interfaces (OSI11) in 2015.

RUI-RUI DU, C-1682, Rice University. MICROWAVE AND INFRARED SPECTROSCOPY OF 2D ATOMIC CRYSTALS AND TOPOLOGICAL INSULATORS. 1 The graduate students supported by this grant have measured the cyclotron resonances of 2D electrons in a number of materials, and the effective mass of electrons was determined.

2. Another important aspect of this project concerns the electrical transport in layered topological insulators. Supported by this grant, graduate students have measured the inverted InAs/GaSb quantum wells, which is being engineered from layered common semiconductor compounds The edge states are spin-momentum-locked channels on the perimeter of the 2D sheet, where current flows without dissipating power. In low temperature measurements, it is found that the electrical conductivity is nonlinear as a function of temperature and bias current, revealing so called "Luttinger-liquid" properties stemming from electron-electron interactions, this finding is of fundamental importance in understanding the edge states in topological insulators.

KIM R. DUNBAR, A-1449, Texas A&M University. MAGNETIC AND ELECTRONIC PROPERTIES OF MOLECULAR MATERIALS: INVESTIGATION OF FACTORS THAT EFFECT BISTABILITY. In the grant proposal, a main objective was to utilize geometric control of mononuclear complexes to create large magnetic anisotropy. This objective emanated from a recent theoretical study by Ruiz and co-workers who are collaborating with us on these efforts. We have families of cobalt(II), iron(II), nickel(II), and dysprosium(III) compounds in which the Co(II) is in a perfect geometry for giving rise to SMM behavior because a Co(II) ion in a slightly compressed octahedral environment exhibits a ground state that is nearly orbitally degenerate. This implies that the first excited state is low in energy and the transition is between orbitals with the same m1 quantum number. Such a scenario contributes to the axial zero-field splitting parameter- the main source of anisotropy in transition metals. In this funding period, we discovered that the magnetic properties of the Co(II) compound are, as expected, quite interesting. We performed ab initio calculations to help confirm the experimental data. Fitting the cobalt analog with the PHI program suggests that the D value is on the order of several hundred wave numbers which is very close to a record for any cobalt containing SMM. As part of our efforts to isolate linear trinuclear compounds using heptacyanometallates, we used a NiII complex of a Schiff base ligand in reactions with [MoIII(CN)7]4+ in water and isolated an octadecanuclear wheel-like complex. While the wheel architecture does not preserve the pentagonal bipyramidal geometry of the heptacyanide moiety, such compounds are important as controls to verify that Ising-like anisotropic exchange interactions in such containing molecules are a result of the axial coordination to CN̄ in the pentagonal bipyramidal geometry. The wheel exhibits no couplin g between the NiII and MoIII

centers We which supports this hypothesis. We expect Ising-like exchange to lead to SMMs and we continue to investigate other capping ligands that would lead to linear, trinuclear compounds.

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F. BARRY DUNNING, C-0734, Rice University. STUDIES INVOLVING MOLECULES IN HIGH RYDBERG STATES. Electron transfer in collisions between potassium atoms in high Rydberg states and targets that attach free low-energy electrons is used to create molecular ion-pair states (denoted by X+..Yˉ or X+

..YZˉ) in which a positive-negative ion pair orbit at large separation weakly bound by their mutual Coulomb attraction. Such states are also termed heavy-Rydberg states because of their similarities to Rydberg atoms. Measurements of the angular and velocity distributions of the product ion-pair states undertaken with the aid of electric-field-induced dissociation were used, in conjunction with a semi-classical Monte Carlo collision code, to examine the dynamics of ion-pair formation and of dissociative electron capture reactions in general. This beams apparatus is being upgraded to use strontium Rydberg atoms which promise improved signal rates and better control of the initial reaction conditions. In other work, studies with cold strontium gases held in an optical dipole trap were undertaken to study formation of long-range Rydberg molecules in which scattering of the excited electron in the Rydberg atom from a nearby ground-state atom weakly binds the two atoms together. Measurements revealed a number of bound vibrational states whose binding energies (~3-50 MHz) were in good agreement with calculations that used first-order perturbation theory and a simple Fermi pseudopotential to describe the Rydberg electron-atom interaction.

RON ELBER, F-1783, The University of Texas at Austin. PASSIVE TRANSPORT THROUGH MEMBRANE.

We develop theories and computer programs to simulate the transport of moderate size molecules through membranes. In the past year we focused on interactions with the experimental group of Prof. Lauren Webb from the Chemistry Department at the University of Texas at Austin. We consider two types of measurements: (i) measurement of the electric field as a function of the membrane depths, and (ii) determination of permeation rates of charged tryptophan through membranes. An overall agreement between computer simulations and experiments was obtained and we continued to analyze in details the simulations aiming to understand molecular mechanisms that influence vibrational lineshapes and permeation. A number of interesting biophysical observables were made. First the electric field was found to be highly heterogeneous close to the membrane interface on the time scale of the measurements (and simulations). It was found to be considerably more homogeneous close to the membrane center. This observation illustrates the relative rigidity of membrane interface in contrast to the high fluidity of the membrane center. The fluidity contributes to motional narrowing. In another intriguing observation we found that positively charged tryptophan permeates membranes more readily than negatively charged tryptophan or the zwitterionic form. We rationalize the preference to positive charge permeation by the polarity of the head group. The head group contains a positive charge at the solvated edge and negative groups follow in the direction of the membrane. The negative groups support the penetration of the positively charged species. In parallel we advanced significantly our theory. We introduced a field formulation of the membrane and aqueous solution that suggests a bridge between continuum models of membranes (of the type of viscous fluids) and atomically detailed simulations. While the simulations are more accurate and provide information at the chemical resolution, the continuum models are more appropriate for large scale modeling of membrane motions and fluctuations. We can use this bridge to study material properties of membranes.

ANDREW D. ELLINGTON, F-1654, The University of Texas at Austin. THERMOSTABLE T7 RNA POLYMERASE FOR DIAGNOSTIC APPLICATIONS.

As noted in the previous year, we have achieved remarkable success in evolving and engineering T7 RNA polymerase with our novel directed evolution approach CPR. We have recently selected 17 RNA polymerase variants that recognize promoter variants that are completely orthogonal to the wild type T7 RNAP promoter. Using CPR, a mutant library of promoters and T7 RNAP variants were cloned upstream of Taq polymerase in E. coli cells. For those mutant promoters recognized by a specific T7 RNAP variant there will be high taq production. Whole E. coli cells were subsequently compartmentalized in a water-in-an oil emulsion where the aqueous droplets also contain primers, dNTPs and Taq DNA polymerase buffer allowing for in vitro PCR amplification. The amplification depends on the amount of Taq polymerase produced thus linking the amplification to the activity and specificity of the synthetic T7 RNAP promoter and T7 RNAP variant. After multiple rounds of selection, six orthogonal T7 RNA polymerase: promoters were generated which are now currently being used to build genetic circuits in a broad range of hosts to drive transcription orthogonal to the host. These orthogonal T7 RNA polymerase: promoter pairs were further used in the split polymerase system developed by the Voigt Lab which allows multiplex control of pathways by just regulating the expression of the specific DNA binding fragment. In parallel we have developed hairpin transcriptional inverter switches, where transcription can be systemically turned ON or OFF based on toehold mediated strand displacement which is primarily governed by the nucleic acid sequence. The switch functionality can also be controlled by orthogonal T7 RNA polymerase mutants thus implanting an additional layer of control. These switches can further be modularly linked with existing isothermal amplification systems like SDA and RCA facilitating the generation of robust in vitro logic circuits for diagnostic applications. For point of care diagnostics, it will be of great importance to perform isothermal amplification in a clinically relevant sample environment such as blood. To meet this goal, we are adapting the CPR platform to evolve Bst (DNA polymerase that drives SDA) to make it functional in a clinical relevant setting. We have also developed a thermostable reverse transcriptase which will be a valuable tool for molecular biology applications, ranging from diagnostics to improved RNA-seq methodologies. To develop such a DNA polymerase, we focused on taking a high fidelity PCR enzyme (the replicative polymerase from Thermococcus kodakarensis) and modifying its template specificity from DNA dependent specialist to a DNA or RNA generalist. To select for reverse transcriptase activity we used a modified CSR approach developed by the Holliger Lab such that the primer used in the self replication contained RNA bases of various lengths. The RNA containing oligonucleotide ensured that recovery of the CSR product would only occur if the polymerase was capable of extension past the RNA site. The polymerase accumulated a number of highly conserved mutations along the template recognition domain. Polymerases from the selection were tested in single enzyme reverse transcription PCRs.

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CHRISTOPHER J. ELLISON, F-1709, The University of Texas at Austin. CHEMISTRY AND PROPERTIES OF SELF-ASSEMBLY DIRECTED NANOMATERIALS.

Stimuli-responsive polymers, also known as "smart polymers", are materials that undergo large changes in their properties in response to one or more stimuli, such as temperature, pH, heat, light, force, etc. Among the many possible ways to introduce stimuli-responsive properties to a material, one of the largest and still-growing areas of interest is exploitation of ᴨ - ᴨ bond interactions, which refers to noncovalent bonding associated with nearby aromatic groups. By synthesizing different chain lengths of pyrene end-functionalized PDMS, our group discovered that flexible samples could be produced that exhibited a 6 orders of magnitude increase in storage modulus in response to thermal stimuli (Figure a); this behavior is introduced by simply modifying only the end-groups of the polymer chain that represent about 0.6 wt % of all polymer segments. Thermal cycling during rheological experiments revealed that ᴨ - ᴨ interactions and crystallization kinetics of pyrene chain ends plays a key role in their thermal responsiveness. The intrinsic properties of these materials can easily be tuned by adding additional free pyrene, pure PDMS or graphene oxide nanoparticles, which extend the range of possible applications (e.g. heat sensors, conductive gels or repositionable adhesives). For example, the formation of nanocomposites by the addition of 1 wt% graphene oxide to pyrene end-functionalized PDMS (Figure b and c) caused the melting temperature for pyrene crystal domains to more than double, and even induced pyrene end-group crystallization in samples that did not exhibit pyrene crystals in neat form.

STEFAN K. ESTREICHER, D-1126, Texas Tech University. DYNAMICS OF IMPURITIES IN SEMICONDUCTORS. The chemistry of impurities and defects in covalent materials such as semiconductors and nanostructures determine to a large extent the mechanical, electrical, optical, and sometimes magnetic properties of the material. The best-known example involves dopants, for example B or P in crystalline Si. Some of the energy eigenvalues associated with the B-Si (or P-Si) bonds lay within the forbidden band gap of the host material. This makes it possible for the impurity to trap one electron (or one hole). The ability of such impurities to trap small amounts of electric charge is the fundamental reason why we have electronic circuits.

But defects also have dynamic properties. They introduce normal vibrational modes that are localized in space: only a limited number of atoms at and near the defect participate in the oscillations. One remarkable property of such localized oscillators is that they do not couple efficiently with the delocalized vibrational modes associated with the host crystal. As a result, the vibrational lifetime of defect-related modes is very long, ranging from dozens to hundreds of periods of oscillation. In other words, while the covalent properties of defects allow them to capture small amounts of charge, their dynamic properties allow them to trap small amount of energy for meaningful lengths of time. This new and fundamental property of defects has consequences for all sorts of nanostructures (including extended chemical compounds) in which heat transport is just as important as charge transport. In the past few years, we have made substantial progress in understanding and quantifying the fundamental mechanisms involved. We did also focus on the decay of the trapped excitations and are working on predicting how the trapped energy decays. The process depends on the temperature, the dynamics of the defect, as well as on the availability of receiving modes. This renders predictions more complicated to make, but controlling how energy flows may turn out to be quite important in many fields, from nanoscience to biochemistry.

DONGLEI L. FAN, F-1734, The University of Texas at Austin. INVESTIGATION OF A GENERAL MECHANISM FOR RATIONAL SYNTHESIS OF THREE-DIMENSIONAL SEMICONDUCTOR NANOSUPERSTRUCTURES BY DESIGNED CHEMICAL CATALYSTS.

Following last year's success in successfully realizing the growth of 3-D porous Ni-Cu nanocatalysts, in this funding period, we investigated the reaction conditions for systematically tailoring the pore sizes and densities of the 3-D multilevel porous Ni-Cu nanocatalysts. By varying the thickness of electrodeposited Cu on the 3-D Ni foam (4-11 µm), annealing temperature (900-1100°C) and duration (5-30 mins), the pore sizes of the Ni-Cu catalysts can be readily changed from 1.9 to 8.3 µm. We also tested the effect of electrochemical etching time of Cu after annealing at 0.6V (v.s. Ag/AgC1). It is found that the pore sizes essentially remain intact with the increase of etching time, however, the pore density increases monotonically. Just etching for 1000 sec, scanning electron microscope (SEM) characterization reveals that more than 80% surfaces of the Cu-Ni alloy foams can be porosified. The Brunauer–Emmett–Teller (BET) surface area characterization determines a 1.5-3 time increment of the total surface area for porous foams with the highest surface area obtained at the smallest pore size of 1.9 µm.

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To fully understand the pore formation mechanism, we characterized the composition and morphology of the 3-D materials during the deposition-annealing-etching process. It is found that the pores are formed due to the faster diffusion of copper in the nickel than the vice versa. This is the so-called Kirkendall effect. Next, we employed the Ni-Cu catalysts to grow materials with tunable porosities, i.e. free-standing thin graphite, at 700°C for 2.5-80 hr in ethylene. Compared to graphite grew on the pure Ni foam, the graphite grown by the porous Cu-Ni catalysts have higher conductivities, which increase with the decrease of the pore size. Raman spectroscopy characterizations attribute this to the lower defect density of graphite grown from small pore sized Cu-Ni catalysts.

WALTER L. FAST, F-1572, The University of Texas at Austin. CHEMICAL PROBES FOR BIOLOGICAL CATALYSTS.

Building on prior work, we characterized covalent inhibition of the enzyme PvdQ, which functions in siderophore biosynthesis and as a bacterial quorum-quenching catalyst. A series of n-alkylboronates revealed two distinct binding modes, one displaying a tetrahedral adducts and accessing the substrate-binding site, the other displaying trigonal planar geometry and accessing a different site targeted for inhibitor design. We also used these probes with a non-homologous dinculear zinc lactone hydrolase (AidC), which uses a different mechanism to catabolize the same substrates. We found AidC is the most catalytically-proficient quorum-quenching enzyme characterized to date and are using the same probes to understand the basis of its atypical selectivity. We determined the covalent inhibition mechanism for a homologous dinculear zinc hydrolase, New Delhi metallo-beta-lactamase, and identified a conserved Lys as the targeted nucleophile. We are now developing other probes to specifically modify this Lys. In other work, we used proteomic screening to identify two new targets for covalent modification by 2- or 4-halopyridine probes. One target, inosine 5-monophosphate dehydrogenase, part of the purine biosynthetic pathway and a drug target, was covalently modified using a mechanism similar to one we determined for an unrelated enzyme, allowing us to propose a set of "rules" to apply when using halopyridines as covalent probes. A second targeted protein is an anticancer target and we are exploring intellectual property protection. Development of covalent probes for biological catalysts continues to be a fruitful area of study and will continue in the next grant period.

MICHAEL FINDLATER, D-1807, Texas Tech University. BASE METAL CATALYZED OLEFIN METATHESIS REACTIONS. The proposal for this grant outlined the following for 2013-2016: 1) synthesis and characterization of ligand scaffolds capable of supporting reactive iron centers and metallation of those ligands; 2) preliminary studies of olefin metathesis activity employing cycloolefins as substrates; 3) isolation of a terminal iron-alkylidene. The last year has seen impressive strides in our research plans. As per the proposal, we have already completed the synthesis of a range of arene-capped iron complexes. One example is shown, IPrBIAN-Fe(C7H8). This complex, and a raft of derivatives are being examined in reactions with sources of alkylidenes, such as phenyldiazomethane and we will report on the results of these reactions in due course. Excitingly, and as the result of Welch support, in parallel work we have discovered that these complexes function as excellent precatalysts for hydrofunctionalization reactions. A manuscript describing these results has been submitted for publication. Unexpectedly, in work also supported by the Welch Foundation, we have discovered a new protocol for the selective formation of aldol or cyclotrimerization products from aldehydes using the simple, commercially available iron salt, FeCl3

. Through simple tuning of the water content of the reaction medium, we can now predictably and reproducibly select for the product we wish to form. This work was published in Tetrahedron Letters earlier this year. Over the last twelve months, Welch support has led to one published article, one submitted for publication and two more planned in the near future.

ILYA J. FINKELSTEIN, F-1808, The University of Texas at Austin. MOLECULAR MECHANISMS OF REPLICATING THROUGH DNA LESIONS.

A. These studies will require high-throughput single-molecule fluorescence imaging modalities that are capable of observing hundreds of DNA replication reactions in real-time. We have recently developed a method for organizing hundreds of thousands of DNA molecules on the surfaces of passivated microscope flowcells for single-molecule fluorescence imaging. Our approach combines UV-lithography, surface chemistry, and single-molecule biochemistry. This manuscript is currently under review in Langmuir (submitted in June, 2015).

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B. In parallel, we are developing a toolkit for efficiently engineering DNA structures within long homoduplex DNA substrates. For example, we have successfully inserted synthetic oligonucleotides containing DNA lesions into long (48 kb) DNA structures. This methodology will permit us to assemble DNA substrates with precisely positioned pyrimidine dimers and protein-DNA adducts for biochemical studies of DNA replication. More generally, this method will be broadly useful for single-molecule studies of transcription and DNA repair. Our method is largely performed in vivo, with near 100% efficiency. We are preparing a manuscript describing this work for publication in 2015.

C. In parallel, we are reconstituting the DNA synthesis and strand displacement activities of the T4 DNA polymerase holoenzyme within our microfluidic flowcells for single-molecule studies. We are currently focused on reconstituting a minimal functional system, which includes the DNA polymerase (gp43), processivity clamp (gp45), and clamp-loader complex (gp44:61). Our biochemical work indicates that all components are active in gel-based assays, indicating that they will be able to see real-time behavior once suitable conditions are found for microscopy studies.

PAUL F. FITZPATRICK, AQ-1245, The University of Texas Health Science Center at San Antonio. MECHANISMS OF OXIDATIVE ENZYMES. Formation of the Fe(IV)O hydroxylating intermediate by the pterin-dependent non heme iron aromatic amino acid hydroxylases is proposed to involve formation of a peroxopterin intermediate. Cleavage of the O-O bond in this species likely required protonation of one oxygen atom. G1u332 in tyrosine hydroxylase has been proposed as a possible active site acid for this step. While the rate constants for the wild-type enzyme are unchanged in D2

O, there is a decrease of 1.7-fold in the rate constant for a step proceeding hydroxylation in the E332Q enzyme, consistent with proton transfer becoming rate-limiting in the mutant protein and with G1u332 playing a critical role in the process. Continuous flow-mass spectrometry was used to identify the major pterin product as a dihydropterin, consistent with the mutant protein being unable to efficiently catalyze 0-0 bond cleavage to form the Fe(IV)O. RNA lariat debranching enzyme cleaves the 2', 5'-phosphodiester in the RNA lariats formed during processing of mRNAs. While the enzyme has previously been reported to be manganese dependent, we have found that it is most active as a di-ferrous enzyme and has slightly lower activity as a zinc-iron enzyme.

CHARLES M. FOLDEN, III, A-1710, Texas A&M University. FIRST CHEMICAL INVESTIGATION OF ELEMENT 113. Significant progress was made during the previous grant year. Our group continued to study the separation of In and Tl under ultra-trace conditions, as these elements are expected to be homologs of element 113. A literature search suggested that ionic liquids (salts with melting points below ~100° C) could give high separation factors for these elements, and the initial extractant studied was 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide (commonly abbreviated [C4mim+][Tf2N–]). In some cases, tributyl phosphate (TBP) was also added to increase the likelihood of extraction. The gamma-emitting radioisotopes 111In (half-life 2.80 d) and 201Tl (3.04 d) were acquired commercially and diluted to trace levels for these experiments. Tl was oxidized from Tl(I) to Tl(III) using Br2 and extracted from HCI solution. The distribution ratios for Tl(III) and In(III) in 0.2 M HCI were >200 and <10-5, respectively, resulting in a separation factor >107

. This is extremely high for a single step liquid-phase separation, and may have applications in the recovery of economically important In and the removal of toxic Tl. TBP increased the distribution ratios but had a negative effect on the overall separation factor. A paper on these results was submitted during the project year. A systematic study of other ionic liquids began in the final third of the project year and focused on varying the length of the imidazolium side chains. Two additional papers were submitted based on previous Welch-supported research into separations of the rutherfordium (element 104) homologs Zr and Hf, and the characterization of a "recoil transfer chamber" that will be used in future "online" chemical experiments. Both papers were submitted during the project year and accepted slightly after the end of the project year. A graduate student, Ms. Marisa C. Alfonso, has almost completed her Ph.D. thesis after being supported by the Welch Foundation for almost all of her graduate career. Finally, several other papers with Welch-supported co-authors were submitted; all include appropriate acknowledgements.

MATTHEW S. FOSTER, C-1809, Rice University. TOPOLOGICAL MATTER PHASES UNDER EXTREME DURESS: DYNAMICS AND DISORDER. All objectives were successfully accomplished, leading to three publications and two manuscripts currently in preparation. Our work on quench-induced Floquet (periodically-driven) topological superfluidity has shown that it is possible to create such a topological state in ultracold atomic gases, by quenching from weak coupling to the Feshbach resonance. We provided estimates of all relevant timescales for 6Li in the final version of the paper, published in PRL. In a related work, we performed a comprehensive analysis of quantum quench dynamics for s-wave fermion superfluids. Our work included both one and two-channel models, and should provide a roadmap for ultracold atom experiments. An important recent experimental development is the first observation of such dynamics in a solid state setting. This work was performed by R. Shimano's group in Japan [Science 345, 1145 (2014)] using ultrafast pump-probe THz spectroscopy on Nb1-xTi1-x

N films. So far, only weak "phase II" quenches have been realized; results match pre-existing theory. Our s-wave paper may prove useful in future experiments, if the gapless phase I or Floquet phase III regimes can be realized. Our work on transport coefficients of 3D topological superconductors has demonstrated a striking similarity to the 2D integer quantum Hall effect. We have shown that spin and energy transport coefficients are topologically quantized and completely robust against the effects of both disorder and interactions, so long as the Majorana surface fluid remains gapless. This opens the door to future work exploring a 3D analog of the fractional quantum Hall effect. Finally, ongoing work on the thermoelectric transport properties of ultraclean graphene has shown that optical phonons play a crucial role in experiments carried out in Philip Kim's group at Harvard. Our joint manuscript is in preparation.

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DOUG E. FRANTZ, AX-1735, The University of Texas at San Antonio. DEVELOPMENT OF NON-TRADITIONAL CATALYTIC PATHWAYS OF STEREODEFINED ENOL TRIFLATES.. We continue to make significant progress towards developing a new approach into asymmetric allylic alkylations via a mechanistically distinct Pd-catalyzed pathway involving stereodefined enol triflates. The novelty in our approach lies in the ability to promote a facile (β-hydride from a cationic vinyl Pd(II)-complex after oxidative addition followed by hydropalladation that results in a new Pd-π-allyl complex derived from atypical substrates (enol tritlates) for this methodology. Our efforts during the past year have identified a surprising divergence in reactivity based on the ligands we employ in this chemistry. For example, we have discovered that with electron rich phosphines (i.e., Cy3P or Et2PhP), the only product we obtain is the prototypical linear product. However, when phosphites (i.e., P(OPh)3

) are used we observe the branched product in >20:1 selectivity over the linear product. This unprecedented control of regiochemistry in Pd-catalyzed allylic alkylations has allowed us to explore a broad scope of substrates and heteroatom nucleophiles that we plan to report in due course.

FRANÇOIS P. GABBAÏ, A-1423, Texas A&M University. COORDINATION NON-INNOCENCE OF ANTIMONY AND TELLURIUM LIGANDS. In the first year of this award, we have been able to tackle some of the primary objectives of the project by investigating the redox and coordination non-innocence of tellurium and antimony ligands. In a first study, we showed that the gold complex LTeP2AuCl (1, LTeP2 = o-(Ph2P)C6H4)2Te) is redox active and reacts with H2O2 to afford the telluroxide gold chloride complex (o-(Ph2P)C6H4)2Te(=O)AuCl (2) (Organometallics 2014, 33, 4368). This tellurium-centered oxidation results in an umpolung of the Te–Au bond which switches from Te→Au in 1 to Te←Au in 2. We have observed related ligand centered oxidation with the chlorostibine (o-(Ph2P)C6H4)2SbCl. This ligand reacts with PtCl2 via an oxidative insertion of the antimony atom into a Pt-Cl bond (J. Am. Chem. Soc. 2014, 136, 10866). The resulting complex (3) is also redox active and can be converted into the high-valent complex 4 by reaction PhICl2. Remarkably, 4 evolves chlorine when irradiated with a Xe lamp regenerating the starting complex 3. In parallel to these investigations, we have witnessed the phenomenon of ligand coordination non-innocence in the case of the dicationic complex [((o-(Ph2P)C6H4)3Sb)Pt(CyNC)][SbF6]2 ([5]2+

) whose antimony center successively coordinates two fluoride ligands (Organometallics 2015, 34, 2647). Related results have been obtained with a new antimony/nickel platform in which the ligating antimony atom can be switched between three states (L or two-electron donor; X or one-electron donor; Z or two-electron acceptor) by antimony-centered redox and anion exchange reactions (Angew. Chem. Int. Ed. 2014, 53, 8876). Finally, we have been able to exploit the high fluoride anion affinity of antimony(V) derivatives for the design of a neutral bidentate antimony Lewis acids which binds F in water (Angew. Chem. Int. Ed. 2015, 54, 1205).

VENKAT GANESAN, F-1599, The University of Texas at Austin. FUNDAMENTAL STUDIES OF SELF-ASSEMBLY IN MIXTURES OF ORGANIC AND INORGANIC MOLECULES. In brief, the main accomplishments in period of reporting were the following: (i) Developed and applied a new multiscale computer simulation approach to predict the conductivity properties of polymer nanocomposite (PNC) membranes. This built upon our recent work on coarse-graining techniques for PNC systems, but extends it in new directions by rendering it a predictive tool for characterizing ion transport in PNC membranes. Using such an approach, we studied the influence of addition of alumina nanoparticles to polymer melts solvated with lithium salts. We found a decrease in ion diffusion constant and conductivity with the addition of nanoparticles. Overall, the polymer relaxation and coordination of ion/PEO around nanoparticle surface was identified as the main influencer of the ion transport properties. (ii) We effected a number of simulation studies and complementary experiments to study if addition of block copolymer (BCP) compatibilizers in conjugated polymer/fullerene blends may furnish an approach to create a new class of equilibrium self-assembly morphologies which possess co continuous, interpenetrating structures of nanoscale dimensions. Our investigations confirmed that indeed such morphological design was possible and identified a simple parametric design rule to target such morphologies. We demonstrated our predictions through experiments.

(iii) We studied the polymer-mediated interactions between charged proteins suspended in a polymer solutions and examined their effect on the structure of equilibrium aggregates and self-assembly.

WILLIAM T. GARRARD, I-0823, The University of Texas Southwestern Medical Center. FORMALDEHYDE CROSS-LINKING FOR DISCOVERY OF NOVEL REGULATORY ELEMENTS EXHIBITING LONG-RANGE INTERACTIONS WITHIN AND BETWEEN CHROMOSOMES. We previously reported that when antibody synthesis peaks, active Ig genes residing on three different chromosomes exhibit pronounced co-localizations in transcription factories, often near the nuclear periphery, display trans-chromosomal enhancer interactions, and their transcripts frequently share inter-chromatin trafficking channels.

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We now report the results of a combined deletion of DNase I hypersensitive sites HS1-2 and HS3-6 within the mouse Vκ-Jκ intervening region. This 6.3 kb deletion results in disruption of locus contraction, preferential usage of proximal Vκ genes for recombination, and novel hyper-elevation of transcription of proximal Vκ genes, in both pre-B and splenic B cells. These findings reveal previously unrecognized additional functions for these cis-elements, namely prevention of the production of massive levels of non-coding RNA species by silencing transcription of germline proximal Vκ genes in both developing and mature B cells.

JOHN A. GLADYSZ, A-1656, Texas A&M University. WERNER COMPLEXES AS “ORGANOCATALYSTS”. Three of the four publications reported this year describe novel metal containing hydrogen bond donors that serve as (enantioselective) catalysts for carbon-carbon bond forming reactions. The first details ruthenium chelates of 2-guanidinobenzimidazole (GBI) of the formula [(η5-C5R5)Ru(L)(GBI)]+Xˉ (R/L = H,Me/CO,PPh3). When Xˉ is a poor hydrogen bond acceptor, these are excellent catalysts for condensations of indoles and trans-β-nitrostyrene. The nitro group is activated by hydrogen bonding to non-coordinating NH groups. However, these catalysts could not be isolated in enantiopure form. Consequently, analogous adducts of chiral, multifunctional GBI ligands were targeted. A ruthenium complex with a dimethylaminocyclohexane GBI substituent was isolable in enantiopure form as either of two diastereomers. Both catalyzed additions of malonate esters to aryl nitroalkenes in high yields and enantioselectivities (90-99% ee). NMR experiments and X-ray crystal structures provided insight about the mechanisms of these transformations. In searching for enantioselective catalysts, chemists have extensively mined the "chiral pool"; little in the way of inexpensive, readily available building blocks now remains. We find that Werner complexes based upon the D3 symmetric chiral trication [Co(en)3]3+, which was among the first inorganic compounds resolved into enantiomers 103 years ago, also catalyze additions of malonates esters to nitroalkenes in high enantioselectivities and without inert atmosphere conditions. The best catalysts feature the commercial chiral ligand (S,S)-1,2-diphenylethylenediamine, a A configuration at cobalt, and the anions 2ClˉBArfˉ2BF4ˉBArfˉ, or 3BF4ˉ. Substrates are activated by second coordination sphere hydrogen bonding involving the ligating NH2 groups. Crystal structures and NMR data indicate enthalpically stronger interactions with the NH moieties related by the C3 symmetry axis, as opposed to those related by the C2

symmetry axes; other observations suggest this to be the catalytically active site.

MARGARET E. GLASNER, A-1758, Texas A&M University. WHAT MAKES AN ENZYME PROMISCUOUS? STRUCTURE-FUNCTION RELATIONSHIPS OF o-SUCCINYLBENZOATE SYNTHASE/N-SUCCINYLAMINO ACID RACEMASE ENZYMES.

We completed a project to analyze the role of an active site loop in catalyzing the promiscuous activities of Amycolatopsis N-succinylamino acid racemase (NSAR)/o-succinylbenzoate synthase (OSBS). We discovered that the loop is latched closed through hydrophobic active site interactions and salt bridges with distant amino acids. However, the loop only makes a small contribution toward the specificity for the two reactions. This work was published in Biochemistry in June and was presented at the Enzymes Gordon Conference in July by a postdoc, Dr. Andrew McMillan. We also continued several other projects. First, we determined that an OSBS enzyme from Alicyclobacillus acidocaldarius, which is closely related to the Amycolatopsis NSAR/OSBS, has OSBS activity but lacks NSAR activity with succinylphenylglycine. Comparing the sequence and structural differences between these two enzymes will allow us to determine the amino acid substitutions that were necessary in order to gain NSAR activity. Toward this end, we have begun to design and assay variants of these enzymes in which the active site residues are swapped. Finally, we have begun to design a strain of E. coli that requires NSAR activity. Genes required for utilizing D-amino acids and synthesizing methionine has been deleted, resulting in a strain of bacteria that cannot grow in the absence of L-methionine. After introducing two additional genes, this strain will require NSAR activity to convert D-methionine to L-methionine. This strain will be used to conduct protein engineering experiments to determine what amino acid changes are sufficient to convert a non-promiscuous OSBS into one that has NSAR activity. These preliminary results will form the basis of a grant submission planned for next spring.

VISHAL M GOHIL, A-1810, Texas A&M University. PHOPHOLIPID-PROTEIN INTERACTIONS IN ENERGY TRANSFORMATION REACTIONS. We have elucidated a specific requirement of non-bilayer forming phosphatidylethanolamine (PE) in electron transport chain (ETC) activity. Surprisingly, we found that phosphatidylcholine (PC), the most abundant bilayer forming phospholipid of mitochondrial membranes, is dispensable for ETC function and formation. Additionally, we demonstrate that boosting the synthesis of non-mitochondrial PE by ethanolamine supplementation can rescue the defects caused by the loss of mitochondrial PE, implying the existence of hitherto undiscovered mitochondrial PE import machinery. Specifically, we have shown that: 1) A homeostatic mechanism exists that keeps the overall phospholipid levels constant when PE or PC synthesizing enzymes are deleted. Therefore, the loss of mitochondrial PE synthesis results in a decrease in mitochondrial PE levels with a concomitant increase in PC and vice versa. 2) The loss of mitochondrial PE, but not PC, results in decreased oxygen consumption and ATP synthesis. 3) PE deficient mitochondria have a specific decrease in ETC complex III and IV activities suggesting that PE serves a catalytic role in complex III and IV activities. 4) Ethanolamine supplementation can restore mitochondrial PE levels and completely rescue oxygen consumption, ATP levels and complex III and IV activities in cells lacking mitochondrial PE synthesis. Taken together, these results elucidate the specific role of a non-bilayer forming phospholipid, PE, in ETC function and suggest the existence of a mitochondrial PE import pathway. This is a novel and important finding; therefore we are holding these results to elucidate the mechanism of PE import before publishing it in a high impact journal. We anticipate submitting the above-described work in the journal Cell Metabolism or Cell Reports in fall 2015.

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IDO GOLDING, Q-1758, Baylor College of Medicine. GENE REGULATION BY TRANSCRIPTION FACTORS: SINGLE-MOLECULE CHEMISTRY IN THE CELL. We combined immunofluorescence and single-molecule fluorescence in situ hybridization (smFISH), followed by automated image analysis, to quantify the concentration of nuclear transcription factors, number of transcription factors bound, and number of nascent mRNAs synthesized at individual gene loci. A theoretical model was used to decipher how transcription-factor binding modulates the stochastic kinetics of mRNA production. We tested this approach by examining the regulation of hunchback in the early Drosophila embryo. A manuscript describing this work is now under review.

As in previous reporting periods, work on the project has led to the development of novel tools for the manipulation, imaging and analysis of individual cells. These tools were then used in collaborative projects with other labs,

ELIZABETH J. GOLDSMITH, I-1128, The University of Texas Southwestern Medical Center. DOCKING INTERACTIONS BETWEEN THE MAP3Ks, ASK1/TAO2 AND B-Raf WITH THEIR COGNATE MAP2Ks MEK6 AND MEK1.

In the past year, we have continued our studies of the phosphorylation of p38 MAP kinase by MEK6, and the phosphorylation of MEK6 by TAO2. We hypothesized and showed that reactions occur in a precise order at both levels of the cascade. The reaction order is determined by a difference in stability of the two configurations used to carry out the chemistry at both levels of the cascade. At the level of MAP2K binding the MAPK activation loop, there are two different kinds of amino acids being phosphorylated, tyrosine versus threonine. One binds more tightly, and thus is phosphorylated first. We found that the overall organization of the cascade is maximizes the number of chemical steps between the first phosphorylation and the final activating phosphorylation of the MAPK. They threonine phosphorylation event on MAPKs is activating, thyrosine kinase chemistry is a stepping stone. This work has led to funding from the NIH of a related project on the analysis of Rasopathy mutants in the B-Raf/MEK1/ERK2 pathway, work being conducted in collaboration with Stanislav Shvartsman in Princeton. We published our review paper and are writing a second review.

JOHN B. GOODENOUGH, F-1066, The University of Texas at Austin. INFLUENCE OF COUNTER CATION IN MIXED-METAL OXIDES. Materials for storage of Electrical Energy Electrical energy can be stored conveniently as chemical energy in a reversible fuel cell or in the electrodes of a rechargeable battery without attendant gas emissions. Reversible air cathodes require catalysts for the oxygen-reduction and oxygen-evolution reactions (ORR and OER). Different strategies for low-cost catalysts for these reactions are reported. A superior Na insertion compound for a rechargeable Na-ion battery has been designed and demonstrated; it is the double perovskite Na2-xMnFe(CN)6 with 0 < x < 2 in which the C ≡N triple bonds allow the Na ions to move through the cubic faces bordered by Mn – N≡C – Fe edges. Strategies for the capture of soluble LiSX

intermediates of the Li-sulfur reaction at a sulfur cathode of a lithium-sulfur battery on charge and discharge are presented. Flexible mechanically robust polymer/oxide composite low-cost membrane separators for Li-ion and Na-ion batteries are reported; the membranes block dendrites from an alkali-metal anode and, after correcting for osmosis, allow development of a liquid cathode consisting of a flow-through redox molecule for large-capacity storage in an external tank.

DAVID G. GORENSTEIN, AU-1296, The University of Texas Health Science Center at Houston. COMBINATORIAL SELECTION, STRUCTURE AND DESIGN OF NEXT GENERATION X-APTAMERS. A bead-based DNA X-aptamer combinatorial library was synthesized with permonothioated backbones and allylamino substitutions (1,048,576 sequences). The bead-based library was screened with CD44 and the best binding sequences were identified after PCR, sub-cloning. By combining our random bead-based aptamer library development methods with conjugation chemistry techniques, we have created a next-generation of aptamers, X-aptamers (XAs). One of the X ligands (N-Acetyl-2,3-dehydro-2-deoxyneuraminic) acid (ADDA) conjugated to the selected sequence increased the aptamer binding affinity to the target CD44 protein by up to 23-fold and to increase the binding of the small molecule to the protein by over 1,000,000-fold. 15N-1

1H HSQC 2D NMR spectral changes of CD44 upon binding to the X-aptamer confirms the binding to the predicted binding site. The conjugated ADDA X-aptamer binds very tightly to ovarian cancer cells shown by flow cytometry. Various smaller constructs bind nearly as well as the full-length X-aptamer. A 2-color FACS sorting of our X-aptamer bead library has been used to demonstrate the utility of the library for identifying novel proteomic biomarkers in cancer.

KAYLA N. GREEN, P-1760, Texas Christian University. PROBING SURFACE INTERACTIONS OF FERROCENE PEPTIDE CONJUGATES AND INTERFACIAL RESPONSES WITH BIOMOLECULES. Square wave voltammetry was used to study the changes in current intensity of 5, a cysteine-ferrocene-biotin bioconjugate, with varying of concentrations of avidin in the presence of albumin (0.6 mM). Albumin was utilized as it is roughly equivalent in size to avidin, and is an abundant protein in blood serum (35-55 g/L) where other biomolecules of interest for future applications may be located. Although the isoelectric points of avidin (~5) and albumin (~10) are quite different, the ubiquitous nature of albumin in biological media makes this a viable control for screening potential use in biological media (e.g. blood serum, urine). Low micromolar avidin concentrations (0-15 µM) were studied to show the sensitivity of this construct while in the presence of albumin which was kept at a concentration (0.6 mM) that parallels what is found in human serum. Overall, a linear drop in current was observed with increasing concentrations of avidin, consistent with what we showed in the experiments sans albumin. A plot of avidin concentration versus the area under each square wave resulted in a straight line (R2

= 0.945). The linearity of this trend suggests that we can use this method to evaluate samples with unknown concentrations of avidin at low, micromolar concentrations in the presence of high concentrations of albumin.

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A caveat to our square wave studies performed in the presence of albumin was the observation that the signal of 5 decreased in the presence of high albumin concentrations. However, as albumin levels are a typical clinical component in blood panels, calibration of the signal for an electrochemical readout can be calibrated for albumin levels in future applications. Scans were also collected at a range of scan rates (v) for solutions containing 5 and either avidin or albumin. The v1/2

was plotted against the Ipc and Ipc values and the linearity of each plot was consistent with a diffusion-controlled electron transfer process as opposed to interference from the working electrode surface and species in solution. Finally, AutoDock Vina was used to model the potential interactions of 5 with either avidin or albumin. The biotin component of 5 interacts with the β-barrel binding site of avidin as expected. In these models, the biotin moiety is indeed the targeting component responsible for the interaction as evidenced by the biotin being buried in the barrel in the lowest energy confirmations. The ferrocence moiety twists slightly in each model and projects out of the avidin barrel. These models supports that the avidin binding interaction is not modified by the addition of the ferrocene moiety. This is in contrast to the random, electrostatic interactions observed between 5 and albumin. These results are supported by the DyLite Assay that indicated that 5 binds directly to avidin. This culmination of this work is currently under review. Finally, we have tagged one of our systems with a thiolate moiety to impart the ability for immobilization on gold surfaces and studied the product using microscopy.

PAOLO GRIGOLINI, B-1577, University of North Texas. ERGODICITY BREAKING IN CHEMICAL, BIOLOGICAL AND COOPERATIVE SYSTEMS. The sequel of the seven papers that we produced with the support of Welch foundation led us to answer the main question of the research objective, that molecular sub-diffusion is the result of the joint action of trapping and memory. Both processes are a manifestation of the emergence of biological complexity, and this in turn is closely related to theoretical approach of Turing and Prigogine to reaction diffusion. A biological cell is a set of interacting units generating phase transition from the condition where the individual components of the system are virtually independent the ones from the others to the condition where they act in a coordinated way. This theoretical interpretation is closely connected to the non-equilibrium and non-stationary perspective of diffusion reactions and to the corresponding fractal patterns. The cooperation between the units of the cell generates a complex landscape characterized by regions with a high diffusion and by regions with small or virtually vanishing diffusion. This complex landscape is not fixed, but it changes in time generating the non-ergodic properties revealed by the tracking of the single molecules. On the other hand, the biological cell, in addition to its internal criticality, is driven by the interaction with its own environment, thereby leading us to the conclusion that the diffusion of molecules within a cell is the result of joint action of renewal and infinite memory. Renewal is a consequence of criticality and memory of the environmental influence.

To reach this conclusion we had to solve the problem of how to evaluate the response of non-ergodic systems to external stimuli. Our group had successfully solved this problem using, however, an ensemble average approach. This research work forced us to express this result by means of the averages in time on the fluctuations of a single system, this being a result that is expected to help the interdisciplinary research work, ranging from chemistry to sociology and medicine.

NICK V. GRISHIN, I-1505, The University of Texas Southwestern Medical Center. STRUCTURE MECHANISM OF CIRCADIAN CLOCK-MEDIATED TRANSCRIPTION ACTIVATION. We have made significant progress in the past year investigating the structure and mechanism of the transactivation domain of CLOCK, specifically, the domain encoded by exon 19 of the Clock gene. CLOCK Exon19 domain is believed to be involved in recruiting coactivators and it does not share any sequence similarity with other known transactivation domains. A circadian transcription repressor, CIPC, has been shown to specifically bind to CLOCK Exon19 domain, presumably competing with coactivator recruitment. We have determined the crystal structures of CLOCK Exon19:CIPC complex at 1.9Å resolution. The three-dimensional structures show that the complex contains two Exon19 and one CIPC, and forms a three-helical coiled-coil bundle. The 2:1 stoichiometry of the complex in solution is confirmed by analytical ultracentrifugation analysis.

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The interior of the three-helical bundle contains mostly hydrophobic residues. However, three highly conserved polar residues, Asn341 of CIPC and Gln544 of two Exon19 helices, are located at the mid-section of the coiled-coil bundle interior and form hydrogen bonds with each other. Therefore the coiled-coil interactions between Exon19 and CIPC are highly specific. Sequence analysis suggests that the Exon19:CIPC interaction is a conserved transcription regulation mechanism among mammals, fish, fly, and other invertebrates. A preliminary study has confirmed that Exon19 and CIPC homologs in drosophila also form a tight complex with the same 2 Exon19: 1 CIPC stoichiometry.

ARNOLD M. GULOY, E-1297, University of Houston. CHEMICAL BONDING AND PROPERTIES OF "ELECTRON-POOR" INTERMETALLICS ALONG THE ZINTL BORDER. Our exploratory synthetic investigations continue on the chemistry of complex polar intermetallic compounds: 'electron-poor' Zintl phases (e.g. inorganic π-systems) and transition-metal Zintl phases; metal-rich subcompounds (suboxides, subhalides and subnitrides); and complex chalcogenides. Chemical studies on their reactivity (mild redox) and solution chemistry, particularly the mild oxidation reactions of Zintl phases and low-dimensional intermetallics are currently in progress. The highlight of this year's accomplishments is the discovery and subsequent characterization of a novel reduced niobium oxyfluoride, Nb2O2F3. The novel compound was serendipitously first discovered from attempts to synthesize F-doped Nb-based stannide suboxides in Sn flux. It was subsequently characterized as a new Nb oxyfluoride that features Nb2 dimers with very short Nb-Nb bonds (bond order: 1.5). Nb2O2F3 represents a unique example of a reduced niobium oxyfluoride derived from ligand (F/O) substitution in a simple binary oxide, ξ-Nb2O5. It undergoes an unusual "spin-gap" formation (T <90 K) arising from the disproportionation of paramagnetic metal–metal bonded Nb2 dimers: (2[Nb2]7+ → [Nb2]6+ + [Nb2]8+). Studies are in progress to understand the synthesis and phase stability of the novel metal-metal bonded compound. Search for related metal-rich compounds are in progress – a new and fertile direction to follow. Our studies on new complex Zintl phases have also led to a unique superconducting pnictide, SrPt6P2

. A Welch summer scholar was mentored. Recently, our Welch-funded research work was recognized with the awarding of the John and Rebecca Moores Professorship to Prof. Arnold M. Guloy.

JASON H. HAFNER, C-1761, Rice University. SURFACE ENHANCED SPECTROSCOPY FOR MEMBRANE STRUCTURAL BIOLOGY.

Surface enhanced Raman scattering (SERS) and localized surface plasmon resonance sensing (LSPR) have been applied for a detailed analysis of lipid bilayers at the surface of gold nanorods. The spatial dependence of surface enhancement and the relative strengths of different vibrational bands are consistent with a normally oriented lipid molecule, and therefore a lipid bilayer. However, to confirm the bilayer structure a novel optical measurement of the effect of the lipid phase transition on the gold nanorod plasmon spectrum was performed. The phase transition occurred at 23° C, in good agreement with measurements by differential scanning calorimetry (DSC). In addition, deuterated lipids exchanged rapidly between the nanorod surface and lipid vesicles in solution, suggesting a loosely bound, natural membrane structure. However, at a low solution concentration of lipid vesicles, the lipids on the gold nanorod surface convert to a non-bilayer structure, which was not expected. These results highlight the behavior of lipids as surfactants at a solid interface. Progress was also made toward analysis of the molecular orientation of CTAB near the gold nanorod surface based on the Raman tensor calculated by density functional theory.

NAOMI J. HALAS, C-1220, Rice University. CHEMICAL AND PHOTOPHYSICAL PROPERTIES ON COMPLEX NANOPARTICLES AND NANOPARTICLE COMPLEXES. Our previous year's research has been focused on investigating aluminum as a low cost, and abundant plasmonic material. We have developed a facile wet chemistry synthesis method for high purity aluminum nanocystals with controlled sizes. The nanocrystals demonstrate the size dependant plasmon tuning from the UV to the visible region of the spectrum. Vivid full color pixels that are compatible with current display technology have been designed using aluminum nanorod arrays. We have also investigated the hot-carrier generation from aluminum in a device geometry that has implications for both generating photocurrents and photocatalysis. Other highlights include the design and development of a new fan-shaped nanoantenna for surface enhanced infrared absorption (SEIRA).These tunable nanoantennas have a theoretical enhancement factor of 105

, and have demonstrated experimental detection of 20-200 zeptomoles of octadecanethiol. We have also investigated the charge transfer plasmons in a nanowire bridged gold nanodisk dimer, that is tunable, and offers a unique approach to engineering plasmons in the near- and mid- infrared region. Continuing the investigation of plasmons in complex geometries, we have investigated the development of the multimodal plasmonic spectrum in fractal cayley tree nanostructures with increasing fractal order. The phenomenon of steam generation from aqueous solutions containing light-absorbing nanoparticles without increasing the temperature of the bulk solution may be understood as the light localization in small mesoscopic volumes close to the surface of the solution, due to the collective effects of multiple scattering and absorption by the nanoparticles.

P. SHIV HALASYAMANI, E-1457, University of Houston. ADVANCED SECOND-HARMONIC GENERATING MATERIALS. We have synthesized, characterized, developed structure-property relationships, and investigated theoretically several new oxide materials that exhibit second-harmonic generation (SHG), piezoelectricity, and magnetic behavior. Using cations susceptible to second-order Jahn-Teller effects, i.e., octahedrally coordinated d0 transition metals (Ti4+, Nb5+, W6+, etc.) and cations with a lone-pair (Se4+, Te4+, I5+, etc.) has substantially increased the incidence of acentricity in any new material. Acentricity is necessary for SHG and piezoelectric behavior. In using these cations, we have synthesized a variety of new acentric materials including RbPbCO3F, CsPbCO3F, and ATeMoO6

(A = Mg, Zn, or Cd).

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In addition we have collaborated on the investigation of a topochemical cation exchanged material - Ni0.5TaO3, a series of polar metal oxide fluoride materials (K10(M2OnF11-n)3X (M = V and Nb, n = 2, X = (F2Cl)1/3, Br, Br4/2, I4/2 M = Mo, n = 4, X = Cl, Br4/2, I4/2), a Pb-free piezoelectric - (1-x)BiTi3/8Fe2/8Mg3/8O3 - xCaTiO3, and two new acentric vanadium oxide-fluoride materials - NaVOF4(H2O) and NaVO2-xF2+x

, x = 1/3. We have expanded our non-linear optical characterization to include Maker Fringe measurements, our crystal growth capabilities with a Bridgman Furnace, and our SHG measurements with a 532nm and 1064nm laser. We are continuing our synthetic efforts on the discovery of new materials, their full characterization, and the development of structure-property relationships.

MICHAEL B. HALL, A-0648, Texas A&M University. COMPUTATIONAL CHEMISTRY OF TRANSITION METAL SYSTEMS. Density functional theory (DFT) calculations on models for the electronic structure and reactions of synthetic mimics of the diiron hydrogenase enzyme form the major components of this year's contributions. Organic peroxides, which react by delivering an O atom to a substrate, releasing the alcohol as a byproduct, react with µ-(S-(CH2)3-S)(Fe(CO)3)2 by delivering the O to the S rather than the Fe-Fe bond. DFT calculations show an enormously large range of predicted values for these alternative possibilities with energy differences between the S=O and µ-OFe2 isomers that range from favoring the S=O by 20 kcal/mol to favoring the µ-OFe2 by 60 kcal/mol. Higher level ab initio calculations show that the error arises mainly from the strong near-degenerate correlation effects in the Fe-Fe bond for which DFT methods fail to account properly. In a second diiron hydrogenase model we examined an unexpected carbon-hydrogen bond activation of the methylene group in the bridging µ-(S-CH2-CR2-CH2

-S) ligand. The reaction, which is initiated by two successive oxidations, produces a three-membered S-C-Fe ring. The DFT calculation shows how a pendant base plays a key role in keeping a coordination site open at the Fe and then facilitating the removal of a proton as the C bonds to the Fe.

JOHN C. HARDY, A-1397, Texas A&M University. NUCLEAR DECAY STUDIES. This past year, we have continued our measurements on mirror pairs of superallowed β-decay transitions, which are aimed at constraining the calculated isospin-symmetry-breaking corrections required in testing the universality of the weak interaction. We published a detailed paper describing our measurement of the superallowed branching ratio for 38Ca decay, completed similar measurements on 26Si and 34Ar decays, which we are currently analyzing, and took first data on the decay of 42Ti. All four of these decays are mirrors to already well-studied superallowed decays. Of equal importance to these experimental advances, we also completed and published a new critical survey and theoretical analysis of world data on superallowed β decay, exploring its impact on universality and the electroweak standard model. In the second component of our program, we have completed the analyses of two new measurements, on 127Te and 111Cd, and we will perform another measurement, on 125

Te, this summer. All these will be written up for publication in the near future. They serve to increase the range and depth of our tests of calculated internal conversion coefficients.

RASKIA M. HARSHEY, F-1811, The University of Texas at Austin. STRUCTURAL CHARACTERIZATION OF A NOVEL REGULATOR OF H+ FLOW ACROSS THE BACTERIAL MEMBRANE: A POTENTIAL ANTI-MICROBIAL DRUG TARGET. We solved and published the EIhE Structure (Aim 1) and are making progress towards understanding its function by making mutations in conserved residues, including the di-sulfide bond which lies in the shallow hydrophobic groove.

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P. JOHN HART, AQ-1399, The University of Texas Health Science Center at San Antonio. STRUCTURE AND ACTION OF A SCHISTOSOMA MANSONI SULFORTRANSFERASE IMPLICATED IN DRUG RESISTANCE.

During the first year of the award, we determined the structure of S. mansoni sulfotransferase (SmSULT) in complex with the antischistosomal drug oxamniquine [OXA], which revealed the molecular basis for its action. This year, we determined the structure of the S. haematobium sulfotransferase (ShSULT) in complex with OXA. Although ShSULT is 70% identical to SmSULT, OXA is not effective against S. haematobium. With the structures of the sulfotransferase/OXA complexes from both species in-hand as a guide, multiple OXA derivatives have been synthesized by our collaborators in the UTHSCSA/UTSA Center for Innovative Drug Discovery (CIDD). Several of these are shown bound to SmSULT (see Fig). Some of these newly designed compounds kill both S. mansoni and S. haematobium in an in vitro worm-killing assay. Under a previous Welch Award, we proposed to determine the structure of Community Acquired Respiratory Distress Syndrome toxin (CARDS toxin) from Mycoplasma pneumoniae. This difficult problem was completed recently and the 1.9 Å structure of CARDS toxin was published in PNAS earlier this year, revealing a unique architecture relative to other bacterial ADP-ribosylating toxins. Thus, the goals of the previous award have now been realized.

JEFFREY D. HARTGERINK, C-1557, Rice University. SYNTHESIS OF NANOSTRUCTURED ORGANIC MATERIALS VIA SELF-ASSEMBLY.

This funding year has resulted in five publications: two of them related to our collagen work and three related to our MultiDomain Peptide work. Both of the collagen papers investigate fundamental sequence - structure relationships in collagen. In one case we thoroughly investigate the structure and dynamics of a collagen triple helix by NMR (Biomacromolecules), while in the second paper we investigate the mechanism of nanofiber formation from short collagen mimetic peptides (J. Am Chem. Soc.). Our three papers on MultiDomain Peptides further define ways in which this remarkable class of self-assembling peptides may be harnessed for potential biomedical application. In the first of these papers we demonstrate a biphasic release of proteins to control biological response (Biomaterials). In the second we demonstrate the incredible angiogenic response garnered by a suitably functionalized version of our nanofibrous peptides (ACS Nano). Finally our third publication demonstrates how certain small molecule drugs can be used to crosslink the nanofibers through reversible ionic interactions and the formed composite nanofiber-drug hydrogels subsequently can be used to release drugs in a targeted fashion (J. Am. Chem. Soc.).

ADAM HELLER, F-1131, The University of Texas at Austin. DESIGN OF POLYMERIC BINDER-CARBON PARTICLE COMPOSITES OF LITHIUM ION BATTERY ELECTRODE. The adding of small, substantially sub-stoichiometric, amounts of chalcogenides to lithium and sodium battery anode materials, consisting dominantly of germanium, tin or lead was found to vastly improve the rates of their lithium-alloying/de-alloying and sodium alloying/de-alloying as well as the retention of their stability when rapidly cycled. The improvement is attributed to the formation of non-cycling, homogeneously distributed, Li2Te, Li2Se and Li2S and similar sodium chalcogenide phases in the first reduction half cycle.

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These "doping" chalcogenide phases provide vacancy-defect rich interphases within the lithium and sodium alloys of germanium, tin and lead where Li+ and Na+ diffuse rapidly. For example, sub-stoichiometric germanium sulfide thin-films retained an 900 mA h g–1 coulombic capacity after 500 cycles when lithiated and de-lithiated every 3 min. Much thicker, slurry cast layers composed of gm-sized Ge0.9Se0.1 particles cycled stably while maintaining a ~800 mA h g-1 coulombic capacity with ~99.9% coulombic efficiency for 900 hourly lithiation/de-lithiation cycles. When comprising a small amount of Li2

Te, lead anodes cycled stably when they were lithium-alloyed/de-alloyed every 6 min.

GRAEME HENKELMAN, F-1841, The Univesity of Texas at Austin. DESIGN OF MATERIALS FOR ENERGY CONVERSION AND STORAGE. Computational methods: Several new methods were developed for finding saddle points around a reactant state minimum, including biased gradient squared descent, kappa-dimer, solid-state dimer, and a molecular dynamics based approach for quantifying the completeness of reaction rate tables. These methods have been implemented in the open-source EON code for modeling reaction dynamics over long time scales. Finally, we established a public benchmark framework at http://optbench.org/ to facilitate the comparison between computational methods for the structural optimization of atomic scale systems. Catalysis: We have collaborated with the Mullins surface science group to understand alcohol oxidation on Au, as well as oxygen activation on Pd-Au bimetallic surfaces. On our own, we have made computational predictions about the mechanism of CO oxidation on the Pd(111) surface and the boundary between Au clusters and a TiO2 surface. Some of these calculations of CO oxidation mechanisms have been recently verified electrochemically by the Crook's group on PdxAu140-x@Pt core@shell dendrimer encapsulated nanoparticles. We started a new collaboration with the Humphrey group to study thermochemical reactions on bimetallic RhAg and RhAu nanoclusters, synthesized by their novel microwave assisted method . Funding from the Welch foundation for this initial manuscript has allowed us to secure a collaborative NSF grant for the project starting this Fall. Batteries: With the Goodenough group, we have understood the function of two promising Na battery materials. In a vanadium based fluorophosphate cathode, our calculations explain a puzzle that only two of three Na can be reversibly extracted from the material. Additionally, we showed that cation substitution should unlock the full theoretical capacity of the material. Second, in a Prussian-blue analog, Na2FeMn(CN)6

our calculations show how water in the framework changes the binding, reversible cycling of Na, and the stable crystal structure of the material.

RYAN E. HIBBS, I-1812, The University of Texas Southwestern Medical Center. STRUCTURAL BASIS OF CHEMICAL TRANSMITTER RECOGNITION BY PENTAMERIC LIGAND-GATED ION CHANNELS.

In this grant year (second year of funding) we have identified new constructs of the α7 nicotinic receptor that are more stable and aggregate less over time than those described in the previous progress report. The graduate student leading this project demonstrated that this new minimal construct is functional using both patch-clamp electrophysiology and radioligand binding assays. We have moved entirely into electron cryo-microscopy (cryo-EM)-based structural studies of this receptor in complex with distinct classes of ligands and antibody fragments (latter described in the last progress report). We are using these antibody fragments and pharmacological tools to stabilize the receptor in its three principal conformational states (resting, activated and desensitized) in order to map the full gating cycle from a structural viewpoint using cryo-EM. Working collaboratively with Wah Chiu's lab at Baylor College of Medicine, we now have low-resolution 3D reconstructions of two conformational states. We are now optimizing data collection parameters for a new direct electron detector just installed in the Baylor facility. These studies comprise and extend the initial goal of obtaining a single α7 receptor structure, and will inform more broadly on principles of chemical transmitter recognition.

PETER R. HIESINGER, I-1657, The University of Texas Southwestern Medical Center. THE ROLE OF THE V0 ATPASE IN SNARE-MEDIATED MEMBRANE FUSION. We have concluded our work on Calcium/Calmodulin regulation of SNARE assembly through V100. In addition, we have concluded our work on the in vivo role of the Calcium/Calmodulin-binding N-terminus of V100 through a SNARE-binding deficient mutant. Ca2+ sensing is thought to occur shortly before exocytosis. We now showed that the Ca2+-dependence of spontaneous vesicle release may partly result from an earlier requirement of Ca2+ for the assembly of soluble N-ethylmaleimide-sensitive fusion attachment protein receptor (SNARE) complexes. We further showed that the neuronal v-ATPase V0 subunit a1 (V100) can regulate the formation of SNARE complexes in a Ca2+/Calmodulin-dependent manner. Ca2/Calmodulin regulation of V100 is not required for vesicle acidification. Specific disruption of the Ca 2+-dependent regulation of V100 by Calmodulin led to a >90% loss of spontaneous release, but only had a mild effect on evoked release at Drosophila embryo neuromuscular junctions. Our data suggest that Ca2+

/Calmodulin regulation of V100 may control SNARE complex assembly for a subset of synaptic vesicles that sustain spontaneous release. Publication of SNARE-binding-deficient V100 is planned for 2015.

CHRISTIAN B. HILTY, A-1658, Texas A&M University. STRUCTURE AND FOLDING OF MEMBRANE TARGETED PEPTIDES. In addition to the cationic magainin 2 peptide, NMR chemical shift assignments were obtained for the anionic HAG1V in SDS and DPC. The temperature dependence of NOE crosspeaks was determined in DPC, indicating the expected loss of intensity at higher temperature. Additional progress was made in the chemical shift assignments of GALA, despite the increased chemical shift overlap found in this peptide. A quantitative analysis of the CD denaturation curves for magainin 2 indicated that the standard Zimm-Bragg model does not directly fit the observed temperature dependence of CD signals. Specifically, the peptide does not attain 100% helicity even at the lowest temperature observed.

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This observation leads to the hypothesis that the peptide remains unfolded ("frayed") at one or both ends, which we are currently attempting to corroborate using the above NOE assignments. In work related to the previous funding cycle, the manuscript characterizing the linker peptide of NaIP (now submitted to Protein Sci.) was significantly expanded to also include a study of the properties of the membrane standing beta-barrel domain. [15N,1

H]-TROSY spectra and NMR saturation transfer data was added, indicating that the protein folds into a well-defined secondary structure only in the presence of the helix. Comparison of the helix structure with the existing crystal structure suggested the presence of mutually stabilizing interactions between α-helix and β-barrel.

ANDREW P. HINCK, AQ-1842, The University of Texas Health Science Center at San Antonio. STRUCTURAL AND MECHANISTIC STUDIES OF TGF-BETA SUPERFAMILY SIGNALING PROTEINS. We sought to determine the structure of BG0 bound to TGF-beta using crystallography by forming and isolating the 1:1:1 TGF-beta:TβRII:BG0 complex and subjecting this to thousands of different crystallization conditions. We obtained moderately diffracting crystals of the protein ternary complex (ca. 6 Å diffraction) after limited digestion with trypsin and PEG as the precipitant at neutral pH. We are currently focused on improving the diffraction limit by generating protein ternary complexes with increased homogeneity. We sought to determine the structure of the BGZP bound to TGF-β2 by assigning the backbone and side-chain methyl resonances of TGF-β2 and BGZP using NMR and in turn by mapping the binding sites by titrating methyl-protonated, but otherwise fully deuterated TGF-β2 or BGZP with the corresponding unlabeled partner. We have now completed the backbone and sidechain methyl assignments of TGF-β2 and mapped the binding site for BGZP to the underside of the TGF-β2 'fingertips'. We have confirmed the binding site by substituting single amino acid residues in the binding site (and outside of the binding site as a control) and by measuring the effects of these substitutions on BGZP binding using surface plasmon resonance. We have assigned the backbone resonances of BGZP and are now working to complete the sidechain methyl assignments – once complete, we will map the binding site for TGF-β2 by titrating methyl-protonated but otherwise fully deuterated BGZP

with unlabeled TGF-β2.

DAVID M. HOFFMAN, E-1206, University of Houston. SYNTHESIS OF METAL COMPLEXES WITH STERICALLY ENCUMBERED KETIMIDE LIGANDS. Ketimide ligands, RR'C=N¯, are single-faced π donor and acceptor ligands in which the π donor and acceptor orbitals are orthogonal. Earlier, we reported that this π donor-acceptor capability led to the unusual diamagnetism of d2 D2d Cr(N=C-t-Bu2)4. To further examine the chemistry of ketimide complexes, we attempted to prepare 2,6-(HN=C(t-Bu))2pyridine, a potential precursor to a di-ketimide pincer ligand. 2,6-Dibromo-pyridine was reacted with two equivalents of n-BuLi in THF at low temperature to generate lithiated pyridine. To this mixture was added two equivalents t-BuCN, which after protonation with methanol and work-up, produced a mixture of ketamine products. Attempts to isolate the desired di-ketimide have not been successful. The general lack of information about di-anionic pincer ligand complexes prompted us to explore routes to other types of di-anionic pincer ligands. Dimethyl 2,6-pyridinedicarboxylate was reacted with two equivalents of Grignard reagents to give the di-alcohols 2,6-(HOCR2)2pyridine (R = o-tolyl or 4-t-BuPh) in good yields. A single-crystal X-ray structure was performed to confirm the identity of the 4-t-BuPh derivative. The di-alcohol 2,6-(HOC(4-t-BuPh)2)2pyridine reacted with Cr(N=C-t-Bu2)4 to yield paramagnetic d2 Cr(2,6-(OC(4-t-BuPh)2)2pyridine)2. A preliminary single-crystal X-ray structure of Cr(2,6-(OC(4-t-BuPh)2)2pyridine)2 reveals it has a distorted octahedral geometry in the solid state. Magnetic studies to confirm the presumed triplet ground state are in progress. The syntheses of transition-metal MXn(2,6-(OCR2)2

pyridine) complexes to examine their reactivity are under way.

BRADLEY J. HOLLIDAY, F-1631, The University of Texas at Austin. SEEDED GROWTH OF INORGANIC MATERIALS WITHIN ORGANIC TEMPLATES. To date, efforts toward achieving solar energy conversion, including photocatalysis, have been hampered by high-cost and low overall efficiency. We believe that the solution to this scientific problem will only be found by the development of fundamentally new materials. In sharp contrast to conventional systems based on physical mixtures of organic polymers and inorganic semiconductors or metallic materials, our chemical methodology is based on a controlled seeded-growth approach within conducting metallopolymer materials. In this grant year, we have made progress in three main areas. First, synthesis and study of block copolymer systems which incorporate both oligothiophenes for charge transport and metal complexes for seeded-growth have been accomplished. We have completed detailed spectroscopic studies of these materials and we are currently exploring the use of these new materials in the seeded-growth approach. Second, we have completed the design, synthesis, and characterization of a new type of mixed valence complex, utilizing an electroactive oligothiophene as the bridging unit. We have used this novel ligand architecture to prepare the homodinuclear Cr+3

complex. The electronic communication between the two metal centers via the oligothiophene has been probed as a function of oxidation state of both the metal centers and the bridge using electrochemistry and EFR spectroscopy. These data reveal a rich and interesting electron transfer chemistry that is facilitated by the oligothiophene in its oxidized form. Third, we have synthesized a series of alkylated oligothiophenes of different lengths as model compounds in order to study the electronic structure of these materials on the most fundamental level. These model systems have been studied in detail by both time-resolved Raman spectroscopy and DFT calculations to elucidate the electronic nature of the triplet excited state.

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JENNY HSIEH, I-1660, The University of Texas Southwestern Medical Center. CHEMICAL REGULATION OF ADULT HIPPOCAMPAL NEUROGENESIS AND MEMORY. 1 ) We treated Fmr1 WT and KO mice with seven days of Isx-9 or vehicle control in two sets of experiments as detailed in our proposal. In Exp 1, we killed the mice after seven days of Isx-9 treatment and performed BrdU labeling (one injection two hours before sacrifice) to determine changes in neural stem cell proliferation. In Exp 2, we killed the mice after four weeks (BrdU was injected for the first week) to determine changes in new newborn neuron survival. 2) We performed immunohistochemical staining in Fmr1 WT and KO mice treated with vehicle or Isx-9 with markers of proliferation (BrdI) and newborn neuron differentiation (doublecortin as a marker of immature neurons and NeuN as a marker of mature neurons). We found that Fmr1 WT and KO mice displayed comparable levels of neural progenitor proliferation and differentiation into newborn neurons. These findings are in contrast to what is previously published by investigators in the field. One possible difference is the strain background of the Fmr1 WT and KO mice between our experiments and the published results. Another possible difference is the methodology used to quantify newborn neuron proliferation and differentiation. Nonetheless, we did observe that Isx-9 treatment enhanced newborn neuron differentiation in both the Fmr1 WT and KO mice, consistent with the effects of Isx-9 in mediating adult hippocampal neurogenesis.

This next year, we will shift directions and explore the role of Isx-9 and valproic acid in seizure-induced neurogenesis and epilepsy. We have established a mouse model of chronic temporal lobe epilepsy using the chemical convulsant pilocarpine. In pilocarpine treated mice, there is robust proliferation and maturation of newborn neurons in the hippocampus. Recent work in our lab has shown that this seizure-induced neurogenesis is aberrant and pro-epileptic, and suppression of aberrant neurogenesis using a genetic ablation approach can lead to a reduction in chronic seizures and behavioral improvement (Cho et al., 2015, Nat Commun). Since genetic ablation of aberrant neurogenesis is not a feasible approach in human patients, it is worthwhile to explore the effects of small molecule intervention of seizure-induced neurogenesis. We will treat wild type C57BI6 mice with pilocarpine to induce acute seizures and aberrant neurogenesis. During the latent period before spontaneous seizures arise, we will treat mice with Isx-9 or valproic acid to test the hypothesis that reducing proliferation and increasing neurogenesis will be beneficial to "rescue" normal neurogenesis, thus preventing chronic seizure development. Alternatively, Isx-9 could enhance aberrant neurogenesis by increasing newborn neuron maturation, thus worsening chronic seizure frequency. Either result would test our hypothesis that pro-epileptic neurogenesis contributes to epilepsy.

JULIA W.P. HSU, AT-1843, The University of Texas at Dallas. SULFUR POISONING OF COMPLEX OXIDE CATALYSTS FOR NITRIC OXIDE (NO) OXIDATION: EFFECT OF CRYSTAL STRUCTURE AND STOICHIOMETRY. Through optimization of synthesis conditions, we make pure-phase AMn2O5 (A = Sm, Gd, Pr, Bi, and Y) and SmMnO3 compounds, and perform X-ray diffraction (XRD) to characterize crystallographic structures, thermogravimetric analysis (TGA) to study stability, and specific surface area (SSA) measurements and NO chemisorption to understand gas adsorption properties. First principle simulations are carried out through employing the density functional theory (DFT) with spin-polarized generalized gradient approximation embedded in Vienna ab-initio simulation package with plane-wave basis and projector augmented-wave pseudopotentials. Experimental values of lattice constants and decomposition temperatures agree excellently with DFT results for pure-phase AMn2O5. The thermal stability increases as: BiMn2O5 < PrMn2O5 < SmMn2O5 < YMn2O5 < GdMn2O5. We find that phase stability and decomposition reactions for (Y, Pr, Sm, Gd)Mn2O5 are the same: with AMnO3 perovskite as the major impurity phase and decomposed products of AMnO3 and Mn3O4. However, BiMn2O5 shows distinctly different behavior, with binary Bi2O3 as the major impurity phase and decomposed products of Bi2O3 and Mn3O4. The sp3 bonding coordination of Bi is identified to be the source of the difference by DFT modeling. For identifying potential heterogeneous catalysts, SSA and NO uptake are two important metrics. By changing synthesis conditions, we are able to vary the SSA of SmMn2O5 by a factor six. We find that NO uptake is primarily determined by SSA. In addition, A-site element has a definitive effect on SSA and NO uptake. The catalytic sites of mullites are identified in DFT to have smaller Mn-Mn distance and higher oxidation state compared to perovskite. While the stable surface species when exposed to NO are bridging nitrate species or two neighboring NO2

for both types of materials, rate-limiting step energetic barrier of the reaction and the stabilities of these surface molecules are shown to be very different by DFT. From this comparative study, we learn that the gas adsorption and NO oxidation reaction is sensitive to the Mn-Mn distance, which can be optimized through judicious choices of A site and B site elements in the mullite-type compounds.

HUEY W. HUANG, C-0991, Rice University. MOLECULAR MECHANISM OF MEMBRANE-ACTING ANTIBIOTIC DAPTOMYCIN. Daptomycin, a cyclic lipopeptide, represents a new structural class of the FDA approved antibiotics. The drug interacts with the cytoplasmic membranes of Gram-positive pathogens causing membrane permeabilization and cell death. The antibiotic activity is calcium ion-dependent and correlates with the target membrane's content of phosphatidyiglycerol (PG), otherwise its underlying molecular mechanism is so far unknown despite years of clinical usage and research. Here we used small angle X-ray scattering (SAXS), circular dichroism (CD) and calcium ion leakage experiments to clarify the nature of daptomycin's binding reaction to Ca2+ and PG-containing membranes, and the effect of this reaction to the membrane's ion permeability. SAXS showed that daptomycin in micromolar concentrations is monomeric. CD transition analyses of the binding reaction revealed that monomeric daptomycin binds to PG-containing membranes as a dimeric complex including 3 Ca2+

and 4 PG molecules. Calcium ion leakage occurred only transiently after daptomycin was mixed with lipid vesicles encapsulating calcium indicator Fluo-4. Compared with ionomycin, the ion permeability induced by daptomycin is transient and three orders of magnitude smaller.

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The results clearly show that daptomycin does not form ion channels in the membranes. The transient nature of membrane permeabilization appears to correlate with daptomycin's lipid extraction effect previously observed in giant vesicle experiments. We discuss and compare with other examples of membrane permeabilization in the absence of ion channels. Based on molecular simulation studies, we hypothesize that lipid extraction creates transient water pore defects which are essential for ion transfer across a membrane.

RANDALL G. HULET, C-1133, Rice University. UNIVERSAL TRIATOMIC MOLECULES BY ASSOCIATION OF ULTRACOLD ATOMS. More than 40 years ago, Efimov predicted that resonantly enhanced two-body s-wave interactions would result in an infinite series of interconnected three-body bound states. These have only recently been observed, however, as a consequence of the development of methods for producing ultracold atomic gases with tunable interactions. This year we measured the effect of temperature T on the scattering-lengths where the trimers of lithium become bound. We observe a linear dependence on T, rather than T1/2 as was previously observed in cesium. Because its molecular potentials are considerably more compact, lithium is expected to behave more "universally" than cesium, enabling the interactions to be approximated by a zero-range model. These results are currently being analyzed and written for publication.

In addition, we finished measurements on collisions of matter-wave solitons. Solitons are localized wavepackets in which their dispersion is compensated by self-attraction. Matter-wave solitons are made from atomic Bose-Einstein condensates with attractive interactions. By definition, colliding solitons pass through one another and emerge from a collision without change of shape, velocity, or amplitude. We found, however, that at the moment of a collision, the solitons undergo a violent process in which interference produces large density oscillations. The nature of this interference depends on the relative phase of the solitons. Under certain circumstances, where the one-dimensionality of the system is breached, the solitons can annihilate each other, or even merge.

SIMON B. HUMPHREY, F-1738, The University of Texas at Austin. NEW POLY-CARBOXYLATED ARYL PHOSPHINES FOR THE DESIGNED SYNTHESIS OF COORDINATION COMPLEXES AND POLYMERS. With support from the Welch Foundation, the Humphrey group has published four new papers in the last grant year, in addition to three that are currently under review; we have also published a book chapter with the Royal Society of Chemistry, and we have developed new technologies resulting in the filing of four patent applications, one of which was filed as a World PCT in 2015. The PI has also given 27 invited lectures on three different continents in the last grant year as part of his pre-tenure tour, all of which have included formal acknowledgement of support by the Welch Foundation. In a continuation of our core research into the preparation of new Phosphine Coordination Materials (PCMs), we published a report of the in-depth investigation of the solid-state magnetic properties of a new neodymium-based material. This material contained previously unstudied linear Nd3 and Pr3 clusters. The polymer provided an ideal means to study the magnetic interactions within individual clusters, because adjacent clusters were spatially separated and resisted through-space effects. In collaboration with a theoretical chemist (P.T. Wood) at the University of Cambridge, U.K., we collected a range of magnetic information on both the Pr and Nd analogues; we also generated a range of mathematical models to approximate the behavior of the many paramagnetic spin states of these clusters, and compared experiment with theory. The conclusions of this study showed that the Nd material in particular showed complex magnetic superexchange behavior at low temperatures. Our continued attempts to prepare highly porous polymer materials resulted in the identification of a high-impact result, in which we were able to use pure water as a reaction solvent coupled with microwave-assisted heating to prepare the new material Mg-CUK- 1. This porous polymer was so stable that we were able to load single crystals of the material with various organic solvents, and even record single crystal X-ray structures of the guest-loaded species. This is quite unprecedented in the field and provided in-depth structural information relating to the packing behavior of aromatic molecules inside micro-pores. In addition, the material was able to separate isomers of xylene and divinylbezenes more efficiently than the current industrial standard approach (involving the use of BaX adsorbant). As a result, our work was published in Angewandte Chemie and a patent was filed to protect this technology. We have already engaged in discussions with two major petrochemical companies who refine the aforementioned aromatic feedstocks. This basic research result has opened the way for a wealth of related projects based on the new synthetic protocol, which are already under way. In our concomitant studies using the carboxylated phosphines to stabilize metallic nanoparticles, we have collaborated with a research group at the University of Southern California (R. Brutchey), who are experts in nanoparticle synthesis using ionic liquid media. We applied our recently established microwave-assisted synthesis method and compared results in classical solvents and ionic liquids. It was shown that ionic liquids were able to offer beneficial size and shape control in the growth of small Rh nanoparticles.

We also recently published an extensive manuscript in ACS Nano, detailing the first report of metal nanoparticle catalysts based on alloys of rhodium and silver, and rhodium and gold. These two alloys have been deemed 'immiscible', and where therefore previously unknown. We have shown how our microwave-assisted protocol can be used to obtain stable alloys of these metals as small (3-10 nm) nanoclusters. Moreover, the catalytic reactivity of these particles in heterogeneous alkene hydrogenation was increased by up to ten-fold, as a result of synergistic effects of the alloys. This synergy was assessed in collaboration with theoretical colleague at U.T. Austin (G. Henkelman). We were able to clearly show that the combination of Rh and Ag or Rh and Au at the surfaces of metal nanoparticles resulted in a balance of reagent sorption, reactivity and desorption, resulting in faster reactivity in industrially-relevant chemical conversions. The synthesis of these previously unknown alloys in nanoparticle form represents an important step forward in the dilution of important but expensive and rare metals such as Rh with more available metals such as Ag. This work has been patented as a world PCT in the past few months.

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GYEONG S. HWANG, F-1535, The University of Texas at Austin. FIRST-PRINCIPLES INVESTIGATION OF THE STRUCTURE, CHEMISTRY AND PROPERTIES OF GRAPHENE-BASED NANOMATERIALS.

The inherently large surface area and electrical conductivity of graphene-like electrodes have motivated extensive research for their use in supercapacitors. Although these properties are beneficial for the electric double layer (EDL) capacitance, the full utilization of graphene is curtailed by its intrinsically limited quantum capacitance due to the low density of electronic states near the neutrality point. While recent work has demonstrated that modifications to graphene can generally mitigate this limitation, a comprehensive analysis of the impact of graphene edges, which can be created during synthesis and post-treatment, has yet to be reported. Using a theoretical approach, we have investigated the influence of graphene edges on both the quantum and EDL capacitances using edge-passivated zigzag graphene nanoribbons (ZGNRs) in [BMIM][PF6] ionic liquid as model systems. Our findings show that the presence of edges improves the quantum capacitance by increasing the electronic density of states, which is further amplified as the ZGNR width decreases. Our analysis also reveals that the EDL microstructure can be noticeably altered by the edges, which in turn increases the EDL capacitance. Through comparisons with pristine graphene electrodes, our study clearly highlights that edge defects in graphene-like electrodes can enhance supercapacitor performance by dramatically augmenting both EDL and quantum capacitances.

TATYANA I. IGUMENOVA, A-1784, Texas A&M University. A NOVEL INTERACTION WITHIN PROTEIN KINASE C ENZYME. We have completed the last objective (Objective 2) of the original proposal by determining the structure of the C2-V5 complex by NMR. To publish this work in a high-profile journal, we need to validate our structural model in full-length PKC. Towards this objective, we have: (1) Successfully expressed the full-length PKCα in insect cells. The expressed PKCα has two fluorescent proteins, mCerulean and mCitrine attached to the N- and C-termini, respectively. Guided by the structural information about the C2-V5 complex, we generated and purified several variants of PKCα, where mutations were placed at the C2-V5 interface. (2) Conducted Forster Resonance Energy Transfer (FRET) experiments on purified fluorescent PKCα variants to probe their conformation. If our structural models were correct, then the perturbation of the C2-V5 interface would result in a more "open" PKC conformation. All variants showed reduced FRET efficiencies between the N- and C-termini, thereby validating our structural model, (3) The final set of experiments aims to probe the translocation of PKC variants to membranes using protein-to-membrane FRET in live cells. The rationale here is that destabilization of the C2-V5 interface will result in faster translocation to the membranes in response to PKC agonists. We have constructed all necessary plasmids and established a collaboration to conduct this work.

The second direction was to lay the foundation for probing V5 interactions with other PKC domains. There is evidence that VS - through a different motif- is involved in auto-inhibitory interactions with the C1 domain. We have developed and published the expression and purification protocols for the full-length regulatory domains of PKC. We were able to obtain for the first time sufficient quantities of the entire PKC regulatory domain that contains both C2 and C1, which will serve as V5 interaction partners.

BRENT L. IVERSON, F-1188, The University of Texas at Austin. UNDERSTANDING A NEW FAMILY OF REPORTING MOLECULES. We continue to study the remarkable stimuli-responsive properties of the aromatic conjugated monoalkoxynaphthalene-naphthalimide donor-acceptor dyad shown to the left. The dyad, which is highly solvatochromic, also displayed thermochromic (orange to yellow when heated), mechanochromic (orange to yellow with increased pressure) and vapochromic (yellow to orange when exposed to the vapor of certain solvents) stimuli-responsive behavior in the solid-state with repeatable cycles of color changing. Shown in the figure is a single orange crystal of the dyad changing color (orange to yellow) while being heated at 110° C for one minute. Structural and spectroscopic studies indicated that the stimuli-responsive behavior is the result of an unprecedented 180° molecular rotation of roughly half the molecules wherein the thermodynamically more stable head-to-head stacked orange crystalline solid interconverts with a head-to-tail stacked soft-crystalline yellow mesophase. We believe this dyad material, and especially the new derivatives we are currently investigating, will turn out to be an important new family of "smart pigments" because of their unusually dramatic change in color caused by changes in temperature, solvent vapor, pressure and perhaps other stimuli we have not discovered yet.

Although I chose to focus on the materials application of our molecules, studies of related derivatives that bind DNA are also advancing well, including the identification of DNA-binding modules with new specificity.

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MAKKUNI JAYARAM, F-1274, The University of Texas at Austin. COMPLEX ACTIVE SITES FOR PHOSPHORYL TRANSFER: CONTINUED CHEMICAL, BIOCHEMICAL, BIOPHYSICAL AND STRUCTURAL ANALYSES. A. We made further progress on the single molecule analysis of Cre and Flp active site mechanisms for promoting the pre-chemical and chemical steps of site-specific recombination. The analytical tool employed is tethered particle motion (TPM), in which the Brownian motion (BM) amplitude of a polystyrene bead reports on the individual steps of recombination by the characteristic changes in the length of the DNA tether to which it is attached. We identified similarities and differences between Cre and Flp in how individual members of their conserved catalytic pentad residues contribute kinetically and thermodynamically to the pre-chemical steps of recombination, namely, the formation, maturation and dissociation of 'non-productive', 'pre-synaptic' and 'synaptic' complexes. The findings were published in Nucleic Acids Research. B. The analyses of the stereochemistry of Cre and Flp site-specific recombination by stereospecific suppression of active site mutants by methylphosphonate (MeP) substituted DNA were successful. Reactions of stereochemically pure RP or SP MeP mapped specific interactions of two conserved catalytic arginine residues (Arg-I and Arg-II) with the non-bridging oxygen atoms of the scissile phosphate. Although the combined catalytic contributions of Arg-I plus Arg-II are similar between Cre and Flp, the individual contributions of Arg-I and Arg-II are not identical between the two recombinases. The utilization of the active site tyrosine (productive recombination) versus water (abortive DNA damage) as the nucleophile in the MeP strand cleavage reaction suggests that active-site DNA interactions are selected not only to promote the normal reaction but also to dissuade antithetical side reactions.

C. Experiments using fluorescence-tagged reporter plasmids have provided additional evidence for the chromosome coupled segregation of the budding yeast selfish plasmid-2 micron circle during mitotic and meiotic cell divisions. Further mechanistic analyses of plasmid segregation are in progress.

JEAN X. JIANG, AQ-1507, The University of Texas Health Science Center at San Antonio. IDENTIFICATION OF SODIUM AND GLUTAMINE BINDING OF SNAT1 AMINO ACID TRANSPORTER USING MATAGENSIS SCANNING APPROACH.

SNAT1 is a member of system N/A amino acid transport family that primarily expresses in retina and neuron, and mediates the transport of L-glutamine. We show that SNAT1 is an N-glycoprotein expressed in neurons. Here we use N-glycosylation as guidance to determine the localization of amino acid residues and domains. We identified three glycosylation sites at asparagine residues 251, 257 and 310 in SNAT1 protein, and that the first two are the primary sites. The biotinylation and confocal immunofluorescence analysis showed that the glycosylation-impaired mutants as well as de-glycosylated SNAT1 were equally capable of expressing on the cell surface. However, L-glutamine and MeAIB transport was significantly compromised in N-glycosylation impaired mutants and de-glycosylated SNAT1 as compared to the wild-type control. Together, these results suggest that SNAT1 is an N-glycosylated protein with three glycosylation sites at 251, 257 and 310 and these three residues are localized at the extracellular domains of SNAT1.

JIN JIANG, I-1603, The University of Texas Southwestern Medical Center. STUDY OF CHEMICAL MODIFICATION IN CELL SIGNALING.

Cell-cell signaling occurs in specialized subcellular compartments. One such cell-signaling center is the primary cilium, a microtubule-based plasma membrane protrusion found in most mammalian cells. Primary cilia regulate many essential cellular processes and their malfunction attributes to numerous human disorders collectively called ciliopathy. Recently, the primary cilium has been implicated in transducing extracellular signals, most notably, the Hedgehog (Hh) signal. Hh family of secreted proteins plays pivotal roles in both embryonic development and adult tissue homeostasis. Deregulation of Hh signaling activity has been linked to numerous human diseases including birth defects and cancer. Most of the Hh signaling components including the Gli family of Zn-finger transcription factors are localized at the primary cilium in order to transduce the Hh signal; however, the mechanisms by which these proteins are targeted to the primary cilium have remained poorly understood.

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We have identified a novel nuclear localization signal (NLS) called PY-NLS located in the N-terminal region of all three Gli proteins as well as their Drosophila counterpart Ci. Mutating the PY-NLS motif in G1i2 diminished its ciliary localization, which can be rescued by replacing with the PY-NLS from Ci. RNAi knockdown of importin-β2, which interacts with PY-NLS, also affected ciliary localization of G1i2 but not Smo, suggesting that the PY-NLS/importin-β2 nuclear import mechanism is responsible for Gli ciliary targeting. In addition to the PY-NLS motif, a C-terminal region in G1i2 is also required for its ciliary localization. We are in the process of reconstitution of ciliary localization signals sufficient to target a heterologous protein to the primary cilium. We are also testing the effect of importin-β2 inactivation on Hh signaling both in cultured cells and in vivo.

NING JIANG, F-1785, The University of Texas at Austin. ERROR-FREE HIGH-THROUGHPUT GENE SEQUENCING. During the third year of the award, we applied the newly developed antibody repertoire sequencing tool, MIDCIRS, to study antibody repertoire in children in response to malaria infection. We found an unexpected high level of somatic hypermutations in infants as young as three months old. This suggests that infants have the ability to fine tune their antibody which has not been demonstrated before. We are preparing the manuscript to be submitted in late June.

In addition to this tool development and its application in antibody repertoire sequencing in malaria infection, we also developed a method to directly measure T cell receptor affinity on primary human T cells in a high-throughput fashion. This method will revolutionize the way people study T cell biology and will have a profound impact on T cell based immunological disease therapies. We are also preparing the manuscript to be submitted in late July.

QIU-XING JIANG, I-1684, The University of Texas Southwestern Medical Center. CryoEM STUDIES OF IP3R IN NEW CHEMICALLY ENGINEERED MEMBRANES. We made three major discoveries. 1) We found that the interacting-partner of IP3R in the secretory granules, chromogranin B (CHGB), by itself is sufficient to insert into the membrane and form an anion channel. In INS-1 cells, the CHGB anion conductance is required for luminal acidification of secretory granules and for maturation of proinsulin into insulin. Our cell-based studies also found that the role of CHGB in the biogenesis of secretory granules and its function in the acidification are separated, paving a new avenue to study these two functions independently. Our studies suggest that there is no need of another CLC type chloride channel (or H+/CI- exchanger) in the granules. The conservation of CHGB from protists to human suggests that its channel function probably is fundamentally important for the intracellular membrane systems. We are working on defining the molecular determinants of the anion selectivity and the pore-lining residues that are important for ion conduction. 2) Using chemically engineered ChemiC films, we were able to select CHGB dimers onto the grids and collected a high-resolution dataset to calculate a 3D reconstruction at ~9.5Å. The secondary structure prediction of CHGB is largely coiled-coils, making it necessary to collect a large dataset to reach near atomic resolution. Our study found that CHGB forms a parallel dimer in solution and probably has to oligomerize in order to insert into the membrane and form an anion channel. 3) We successfully inserted IP3

R into bead-supported small vesicles. Polystyrene beads were used to anchor the receptors and reconstitute membranes around them. We used a Titan-Krios scope at Holland and successfully performed 3D classification and obtained a 3D reconstruction of the IP3R at 10.5 Å, a map showing clear features for the 6TM pore domain as well as the S1-S4 helical bundles similar to the RyR. The structure takes the same shape as what we obtained in the past, making it possible to move onto the structure determination at a subnanometer resolution. These progresses set the stage for us to study the IP3R and its interaction with the CHGB in chemically engineered membranes.

YOUXING JIANG, I-1578, The University of Texas Southwestern Medical Center. STRUCTURAL AND FUNCTIONAL STUDIES OF RCK-REGULATED POTASSIUM CHANNEL. Over the past year, we have performed structural studies on a novel plant nucleolus membrane channel DMII (also named Castor or Pullux) that plays an essential role in the symbiosis between legumes and bacteria (rhizobium) or fungi (arbuscular mycorrhizal) for nitrogen fixation. We have demonstrated that the channel functions as a tetramer and its C-terminal ligand binding domain of each subunit contains two tandem RCK domains just like the other RCK-regulated K+ channels. Interestingly, this channel is unlikely to be K+ selective. Our structural study reveals multiple Ca2+ binding sites on each subunit, suggesting that the channel is regulated by Ca2+. We are now taking multiple approaches to characterize the ion selectivity and gating properties of this dual RCK-containing, ligand gated channel. Part of Welch funding was diverted to support the study of the ion selectivity mechanism of K+ channels using non-selective NaK channel and its mutants as the model systems. We have structurally characterized the binding profile of Rb+, Cs+ and Ba2+ in NaK2K, a K+ selective NaK mutant, and provided structural insights into the so-called Ba2+ lock-in phenomenon in K+ channel. This study was published in 2014 in JGP. Over the past several years, we have also been using CNG-mimicking NaK2CNG mutants to recapitulate the ion selectivity properties of cyclic nucleotide gated (CNG) channels. Recently, we have determined the structural basis of the weak Ca2+ block observed in the Drosophila CNG channel by constructing a NaK chimera, which we called NaK2CNG-Dm, that contained the Drosophila selectivity filter sequence. We have demonstrated both structurally and functionally that a simple replacement of a threonine for a proline in Drosophila CNG channel has likely given rise to a distinct selectivity filter conformation that results in weak Ca2+

block. This study was recently accepted for publication in JGP.

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JIN JIANPING, AU-1711, The University of Texas Health Science Center at Houston. DISSECTION OF MECHANISMS FOR POLYUBIQUITIN CHAIN SYNTHESIS.

Linear polyubiquitin chain is important for NF-κB activation and inflammation response. Recent studies indicated that linear polyubiquitin chain is important for cell survival as well. However, the mechanism by which the LUBAC ubiquitin ligase synthesizes linear polyubiquitin chains is still unclear. In this proposal, we will determine how linear polyubiquitin chain is produced by different pairs of E2 and E3 enzymes and analyze the roles of E3 and ubiquitin surface residues in linear polyubiquitin chain formation. In the third year of our research, we have started to investigate the detailed mechanism by which the LUBAC ubiquitin ligase regulates the cytokine-induced NF-κB activation. We have found that the LUBAC ubiquitin ligase controls the proteolysis of IκBα in a cytokine dose-dependent matter using RNA interference (RNAi) technique. We were able to rescue the RNAi phenotype by expressing siRNA-resistant cDNA of the subunits of the LUBAC ubiquitin ligase. We proved that the ubiquitin ligase activity of HOIP, the enzymatic subunit of the LUBAC ubiquitin ligase, is essential for cytokine-induced IκBα ubiquitination and degradation. One very exciting research result we have is about the relationship between the LUBAC ubiquitin ligase and p97, an important ATPase in NE-κB activation. We have found that p97 interacts with LUBAC and controls its recruitment to the TNF receptor complex (TNFRC) upon TNFα stimulation. Without p97, the LUBAC ubiquitin ligase is unable to assemble the linear polyubiquitin chains on RIP1 kinase. As a consequence, the IKK protein kinase is unable to be activated and the TNFα-induced NF-κB activation is attenuated. Furthermore, we have found that TNF receptor is ubiquitinated upon TNFα stimulation and the ubiquitination of TNF receptor depends on p97. Currently, we are investigating whether TNF receptor is ubiquitinated via the linear ubiquitin chain by the LUBAC ubiquitin ligase.

KENNETH A. JOHNSON, F-1604, The University of Texas at Austin. KINETICS OF HEPATITIS C VIRAL RNA-DEPENDENT RNA REPLICATION.

We have nearly completed our characterization of the kinetics of incorporation of four nucleoside analogs provided to us by Alios Biopharma (2'C-methyl cytidine, 2'C-methly guanosine, 2'C-methyl-2'fluoro cytidine and 2'fluoro 5'-iodo uracil - each in their triphosphate form). In each case the analogs are incorporated by the polymerase with modestly reduced efficiency compared to normal nucleotides (6 to 75-fold slower). However, each nucleotide is also susceptible to removal by an ATP-dependent excision reaction catalyzed by the polymerase in a reaction that is analogous to the reverse of the normal polymerization reaction, but with the gamma phosphate of ATP acting as a nucleophile to reverse the reaction producing a dinucleotide tetraphosphate. This species can also act as an efficient substrate for polymerization so that it is incorporated back into the RNA. We are also monitoring the kinetics of incorporation of the next correct base on top of each nucleoside analog. Although the analogs are designed to act as chain terminators, they each retain a 3'OH on the ribose, which can allow extension by the next nucleotide. Thus to fully quantify the effectiveness of each analog as a chain terminator to poison viral RNA replication, we are measuring the rates of incorporation, extension (by the next base) and excision (by ATP). Although the observed reactions are complex, we can model the kinetics by including each step in the reaction and can fit the data based upon numerical integration of rate equations without simplifying assumptions. Ultimately, these studies will allow us to put a firm number on the effectiveness of each analog as a chain terminator to block viral replication. Studies on a series of analogs can then help to identify the best inhibitor.

KEITH P. JOHNSTON, F-1319, The University of Texas at Austin. TUNING INORGANIC AND ORGANIC NANOCLUSTERS ASSEMBLED FROM PRIMARY NANOPARTICLES. Gold plasmonic nanoparticle clusters composed of primary particles were synthesized by colloidal assembly to achieve strong absorbance in the near infrared region. The thermodynamic and kinetic aspects of self-limited growth were manipulated to control the cluster size, as guided by a model based on statistical mechanics. Highly crystalline iron oxide nanoclusters were synthesized with extremely high magnetic susceptibilities by controlling nucleation and growth in aqueous dispersions. The iron oxide nanoparticle clusters were used to increase the interfacial activity of grafted polymers at the dodecane/water interface by 30 fold. Furthermore, iron oxide nanoparticles were grafted with zwitterionic polymers to achieve ultra-weak interactions with solid surfaces. In our work in colloidal synthesis of electrocatalysts, a new mechanism for the electrolysis of water using oxygen from the surface lattice oxygen of perovskites was developed. On the basis of a lattice oxygen mediated pathway, SrCoO2.7

was designed with a surface area based specific activity 10 fold greater than that of the leading industrial precious metal catalyst. In our work on organic systems, the viscosity of dispersions of proteins has been reduced by weakening both the hydrophobic and electrostatic attraction between protein molecules upon adding high concentrations of cosolutes. Furthermore, the cosolutes stabilize the protein clusters against aggregation by modifying the intermolecular interactions.

RICHARD A. JONES, F-0816, The University of Texas at Austin. MOLECULAR PRECURSORS TO NEW FUNCTIONAL MATERIALS.

We have continued to make progress in the two main areas focused on the study of molecular precursors to functional materials. Studies on the design and synthesis of mononuclear precursors for the chemical vapor deposition (CVD) of thin films rhodium and nickel using the novel monodentate ligand 3,4-bis(trifluoromethyl)pyrrolyl have now been published. We have also published details of an alkaline flow battery based on the coordination chemistry of iron and cobalt. This work was done in collaboration with the group of Professor A. J. Bard of this department.

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Our work on the chemistry of the lanthanides has progressed in two main areas. Firstly, we have continued to explore the design and synthesis of large cluster assemblies, which are stabilized by long-chain Schiff base ligands. In a significant number of cases the materials self-assemble into drum-like clusters which we have used the term "nano-drums" to describe. We have isolated, characterized and published examples of nano-drums with 30, 32 and 56 metals and many of them exhibit enhanced near-infra-red luminescence properties. We have also begun to explore the use of these materials as molecular nanoparticles for optical imaging applications in biological systems and have published two papers describing our work. Lastly, we have published studies describing near-infra-red (NIR) luminescent Zn-Ln Wolf type II metallopolymer hybrid materials.

KARL M. KADISH, E-0680, University of Houston. ELECTROCHEMISTRY AND SPECTROELECTROCHEMISTRY OF COMPOUNDS WITH MULTIPLE REDOX CENTERS.

One goal of our research is to unify descriptions of porphyrin, corrole and phthaiocyanine electrochemistry with that of related hybrid macrocycles while also improving our ability to predict and tulle redox activity of the compounds for applications in a variety of areas. To help accomplish these goals we have continued to elucidate the electrochemistry. spectroelectrochemistry and electrocatalytic activity for different series of compounds having multiple redox centers. Selected examples of compounds characterized over the last twelve months include (i) pentametallic derivatives of porphyrazines, (ii) porphyrins, corroles and phorphyrazines with both π-extended and π-linked systems, (iii) core expanded porphyrins, (iv) porphyrins and corroles with covalently linked ferrocene or pilosphoryl groups. (v) N-confused tetraarylporphyrins and (vi) new heteroleptic triple decker complexes having mixed corrole and phthalocyanine macrocycles, compounds which had never before been synthesized. We also continued to examine the redox properties of (vii) new dirhodium and diruthenium complexes, some of which were linked with porphyrins or corroles and (viii) we demonstrated how electrosynthesis could he used to generate novel corroles and porphyrins with fused π-ring systems whose preparation was difficult or not possible using standard synthetic techniques. Other ongoing projects initiated during the last year include detailed studies of: (ix) free base porphyrins with an emphasis on how solvent, supporting electrolyte and structure influence the redox and acid-base properties of these compounds, (x) water soluble porphyrins with sulfonate or carboxylate groups, (xi) cationic porphyrins N-alkyl pyridyl groups and (xii) mixtures of associated anionic and cationic porphyrins, one example being given by tetra anionic and tetra cationic derivatives of Man(III) complexes. These studies and others will be continued during the coming year.

CRAIG D. KAPLAN, A-1763, Texas A&M University. BIOCHEMISTRY OF THE RNA POLYMERASE II ACTIVE SITE. We have published two papers, and a third paper (in collaboration with the Calero lab at the University of Pittsburgh) has been accepted at Molecular Cell. This latter work illustrates the first time the architecture of the complete Pol II transcription bubble while revealing a native structure of the Pol II trigger loop –the key domain for substrate recognition and catalysis– in the absence of substrate. The architecture of this stabilized, NTP-unbound state indicates how trigger loop states might communicate to other parts of the Pol II enzyme, and allows rationalization of a wealth of known trigger loop mutants. This is an important structure that will influence how we think about transcription mechanisms.

We have pursued immediate experiments regarding function of SsI2 subunit of TFIIH in directing promoter scanning by the Pol II initiation complex. We remain interested in TFIIF as stated in our proposal, however our recent work has indicated that SsI2 studies are likely to be of high impact and high intellectual value. Our preliminary data point to Pol II scanning being a possibly universally conserved initiation mechanism, where previously it had been assumed to be limited to yeast or fungi. Because of this, we are now generating biochemical reagents to dissect SsI2 function and analyze how it controls initiation behavior. We have succeeding in identifying a number of classes of SsI2 alleles that confer different initiation phenotypes. We believe these phenotypes are underlain by distinct biochemical defects in SsI2 activity (a DNA translocase required for promoter opening).

ADRIAN T. KEATINGE-CLAY, F-1712, The University of Texas at Austin. PREPARATIVE BIOCATALYTIC SYNTHESIS OF COMPLEX POLYKETIDES.

Our lab has made good progress on many fronts. We structurally and functionally characterized enzymes with biocatalytic potential from the spinosyn polyketide synthase, including the glycosyltransferase SpnP (Isiorho et al., 2014) and the putative Diels-Alderase SpnF (Fage et al., 2015). We have made progress understanding one of our most utilized classes of enzymes, the ketoreductase, in terms of its epimerization activity (Garg et al., 2014) and stereocontrolled reduction (Mugnai et al., 2015; Bailey et al., submitted). We structurally and functionally characterized a mysterious enoyl isomerase from the bacillaene polyketide synthase (Gay et al., 2014a). To help express and purify many of our enzymes, we generated the ligation-independent cloning plasmid pGAY28 (Gay et al., 2014b). Several projects in the lab are making good progress but have not yet been published. We have several crystal structures of enzymatic domains from trans-acyltransferase polyketide synthases that inform us about the architectures and activities of assembly line synthesis. We have functionally characterized a rare class of assembly line enzyme, the methyltransferase, which inserts methyl branches into polyketide chains. We have employed a biosynthetic β-ketothiolase from a polyhydroxyalkanoate pathway with substrates that do not contain a Coenzyme A moiety; based on a crystal structure, we were able to rationally engineer it to accept α-methyl substituted diketides (Fage et al., in revision). We are close to completing the chemoenzymatic synthesis of several triketide lactones using a synthetic route that could be developed into a general polyketide synthesis protocol. In collaboration with Patrick Cirino (University of Houston), we have also developed a polyketide sensor capable of responding to triketide lactones. We will use this sensor to guide the directed evolution of polyketide synthase modules so they will become proficient in converting diketides fed to them to desired triketides containing up to four contiguous stereocenters.

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SEAN M. KERWIN, F-1298, The University of Texas at Austin. REARRANGEMENTS OF ALKYNYLAZOLES.

We have expanded the investigation of N-alkynylazole chemistry by exploring the synthetic utility of N-alkynylpyrrole cyclizations. Our initial focus has been on employing N-alkynylpyrroles in the synthesis of naturally occurring spiroketals, such as pollenopyrroside A and on the aza-Bergman cyclization cascade reactions of 1,2-dialkynylpyrroles, such as 1. In the first case, we have completed a model study of the key spirocyclization proposed in our approach to pollenopyrroside A. Sequential treatment of N-alkynylpyrrole 2 with AuCl and TFA leads to regiospecific spirocyclization affording the pollenopyrroside A model compound 3. Following the successful completion of this model study, work towards synthesis of the natural product is in progress. In the second case, mild thermolysis of the dialkynylpyrrole 1 in THF affords the spirocycle 4. This transformation is proposed to proceed via an aza-Bergman cascade to a cyclopentapyridine carbene intermediate, which is trapped as a THF ylide that subsequently undergoes a Stevens rearrangement. We are now exploring intramolecular trapping of these thermally-generated cyclopentapyridine carbenes and the application of this fascinating cascade reaction to the rapid construction of complex natural products.

CHING-HWA KIANG, C-1632, Rice University. SINGLE MOLECULE STUDIES OF MOLECULAR INTERACTIONS OF BIOLOGICAL MACROMOLECULES.

Understanding the thermodynamics and mechanics of biological macromolecules through single molecule force studies has benefited from precision nanoscale distance and piconewton force measurements, allowing us to gain insight into protein-protein, protein-nucleic acid, and protein-cell surface interactions. Using atomic force microscope force studies, we found that, unlike the multimeric von Willebrand factor (VWF), which has two folded states that can be switched with mechanical forces, VWF dimers are not capable of self-association under shear into a conformation analogous to that attained by sheared large VWF multimers. We have also demonstrated that, similar to the Jarzynski's equality, the Crooks fluctuation theorem can be used to reconstruct the full free energy landscapes. In addition, when the free energy landscapes exhibit multiple folding pathways, one can use the Jarzynski's equality to reconstruct individual free energy pathways if the experimental data show distinct work distributions. We applied the method to reconstruct the overstretching transition of poly(dA) to demonstrate that the nonequilibrium work theorem combined with single molecule force measurements provides a clear picture of the free energy landscapes. We have combined imaging and force studies to study extracellular matrix proteins and their mechanical properties in solution. Such studies pave the way for future investigation of multiscale systems including molecular-molecular, molecular-cellular, cellular-cellular, and cellular-microenvironment interactions.

THOMAS C. KILLIAN, C-1844, Rice University. CREATION OF HALO MOLECULES WITH AN OPTICAL FESHBACH RESONANCE.

During the first year of this grant, we published a combined experimental and theoretical study of the spectroscopy of molecular transitions that will be used to create Halo molecules in several isotopes of strontium (Borkowski et al, 2014). With critical support from theory colleagues, we identified strong mixing of molecular potentials at short range that alters the mass scaling one would expect for binding energies of molecular levels. A long review paper on creation of ultracold gases of strontium was published as a book chapter (Stellmer et al, 2014). We are currently making improvements in our laser trap for the ultracold molecules, which will be based on an optical-lattice configuration formed by the interference of six laser beams. This creates a three-dimensional array of micro-traps that will allow us to isolate individual molecules and study their properties in the absence of molecule-molecule collisions that would greatly shorten the molecular lifetime. The first experiments in the new configuration are planned for the end of the summer. We also have an article under review on extremely long-range strontium molecules formed from a ground state atom and a highly excited Rydberg atom (DeSalvo et al, 2015), and we published an article from older data on a carbon-chain molecule of interest to interstellar chemistry (Cooksy et al, 2015).

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CHONGWOO A. KIM, AQ-1813, The University of Texas Health Science Center at San Antonio. STRUCTURE OF AN EPIGENETIC REGULATORY COMPLEX. My lab has accomplished our major research goal of the original proposal. We have determined the high resolution three dimensional structure of a four component epigenetic complex called the BCOR complex. We have also moved forward toward determining the structure of other epigenetic complexes. The BCOR complex The BCOR complex is a 10 component epigenetic complex whose assembly regulates its histone post-translational modification activities. We have determined that four proteins of the complex, PCGF1, BCOR, KDM2B and SKP1 constitute the core of the complex as it unites the two histone modifying activities of the BCOR complex. We have successfully determined the high resolution three dimensional X-ray crystal structure of the BCOR complex core (Fig. 1). The structure confirms the hierarchical assembly of the complex which indicates the histone modification activities would be correlated to its assembly. Toward the structure determination of Polycomb Repression Complex 1

We have used a similar hierarchical assembly strategy to isolate and grow diffracting crystals of the core of a different epigenetic complex called Polycomb Repression Complex 1 (PRC1). PRC1 has long been investigated and its structure has been highly sought after given the important role PRC1 plays in epigenetic regulation and disease. The success of this project has only been possible with the funds provided by the Welch Foundation.

TAE-KYUNG KIM, I-1786, The University of Texas Southwestern Medical Center. BIOCHEMICAL CHARACTERIZATION OF A NOVEL CLASS OF NONCODING RNAS.

Our study on the eRNA function and mechanism in neural gene expression and plasticity has been significantly developed in the previous year. We have focused on investigating the molecular mechanism by which eRNAs contribute to the activation of target gene expression using two neuronal genes (Arc and Gadd45b) as a model system. We found that upon neuronal activation, eRNAs are rapidly expressed prior to target mRNA induction, and then interact with the negative elongation factor (NELF) complex whose function is to pause RNA polymerase II (RNAPII) near promoter regions. NELF can stably associate with RNAPII by interacting with nascent RNA emerging from RNAPII. We show that eRNAs can act as a decoy for NELF to disrupt the interaction between NELF and nascent RNA. Together with other regulatory activities of transcription elongation factors, our data demonstrate that eRNAs play a modulatory role in transcriptional activation by facilitating the RNAPII transition from pausing to productive elongation. This work has been published in Molecular Cell. The NELF-induced RNAPII pausing is a genome-wide regulatory mechanism thought to be responsible for allowing rapid and synchronous gene expression. Neurons are particularly sensitive to this type of regulation to ensure the precise and synchronous induction of gene expression-dependent plasticity throughout the relevant neural circuits. Our findings further reveal the functional significance of eRNA activity in this neural plasticity mechanism by illustrating the spatiotemporally regulated action mechanism of eRNAs in neuronal gene expression. In parallel, we have begun examining the role of eRNAs in an in vivo context using a fear conditioning behavioral assay. We already confirmed that eRNAs are induced in intact brain by sensory stimulation. Besides, preliminary analysis shows that reducing Arc eRNA expression in the hippocampus CA1 sub-region selectively impairs the formation of long-term fear memory. Additional work is on the way to fully establish the significance of eRNA function in cognitive function.

DOUGLAS J. KLEIN, BD-0894, Texas A&M University at Galveston. CHEMICAL MODELS: CLASSICAL TO QUANTUM-THEORETIC. The development and application of a diversity of models for molecules and nano-structures continues, with connection to classical chemical ideas. First, interest continues in different topologically arranged nano-structures, especially for conjugated-carbon pi-networks, including: ordinary benzenoids, fullerenes, pi-network polymers, buckytubes, defected graphenes, nano-cones, and "super-polyhedra". Some attention continues to be directed to resonating valence-bond (VB) theory, including foundations for the models and also for E. Clar's "aromatic-sextet" ideas. Weak pairing of electrons (and consequent magnetic & electrical properties) for some novel nano-structures is being investigated, often utilizing our resonating VB ideas as well as conventional molecular orbital (MO) ideas. Fundamental topological-structural characterizations of dislocations and disclinations as decorations or defects in extended conjugated carbon-network species are being pursued, and developed, including in terms of both MO and VB theory.

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Further, progressive molecular reaction networks have been mathematically characterized as a type of partially ordered set, and associated theory has been and continues to be utilized, e.g., to enable selected isomer enumerations and to interpolate/extrapolate molecular properties. Study continues of some novel borane and carborane based moieties with icosahedral cores, especially regarding nano-conglomerates of their monomers. Several related chemical graph-theoretic topics have been considered or are under consideration, especially involving novel chemistry or mathematics, which then is pursued.

STEVEN A. KLIEWER, I-1558, The University of Texas Southwestern Medical Center. CHARACTERIZATION OF THE ENDOGENOUS LIGAND FOR THE IMMUNOMODULATORY ORPHAN NUCLEAR RECEPTOR RORγ. A focus of our laboratory has been to elucidate the function of the hormone FGF15, which is induced in the small intestine in response to bile acids activating the nuclear receptor, FXR. Based on genetic data, we proposed that FGF15 acts on liver as a postprandial signal to repress bile acid synthesis and to stimulate glycogen synthesis. However, due to FGF15's poor antigenic properties, an assay to detect FGF15 in blood has not been available. To overcome this deficiency, we developed a stable isotope standards and capture by anti-peptide antibodies selected reaction monitoring (SISCAPA-SRM) assay that combines immuno-enrichment with mass spectrometry. Using this assay, we have shown that FGF15 circulates in the blood at the concentrations that are required for it to activate its receptor. Moreover, FGF15 is induced in response to feeding and synthetic FXR agonists. In complementary experiments, we have demonstrated that mice selectively lacking the FGF15 co-receptor protein, βKlotho, in hepatocytes have marked increases in hepatic bile acid synthesis and decreases in hepatic glycogen concentrations. Taken together, these data demonstrate unequivocally that FGF15 serves as a hormone to regulate postprandial metabolism in the liver.

A second focus of the laboratory has been elucidating the function of the C. elegans nuclear receptor, DAF-12. Under favorable nutrient conditions, DAF-12 is activated by dafachronic acids, hormones that commit the larvae to reproductive growth. We have found that, in addition to its well established role in controlling developmental gene expression, DAF-12 also regulates metabolism, including the oxidation of fatty acids. Thus, DAF-12 coordinates energy homeostasis and reproductive growth. Importantly, DAF-12 and its functions are conserved in human parasitic nematodes, including Strongyloides stercoralis. Thus, inhibition of DAF-12 or its downstream signaling pathways represents a potential therapeutic approach for treating infection with S. stercoralis or other parasitic nematodes. We are currently screening for small molecule inhibitors of S. stercoralis DAF-12 to directly test this hypothesis.

CHE MING KO, A-1358, Texas A&M University. THEORETICAL STUDIES OF HEAVY ION COLLISIONS.

For heavy ion collisions at energies near the pion production threshold, we have used a relativistic transport model to study the effect of medium modification of the pion production threshold. We have found that both the total pion yield and the ratio of produced negatively to positively charged pions are enhanced by the medium effect, and available experimental data can be described by using a relative stiff nuclear symmetry energy in the transport model. For heavy ion collisions leading to the production of a baryon-rich quark matter, we have continued to use a partonic transport model to study the mean-field effects on the elliptic flows of quarks and antiquarks. Including the vector mean field, which is repulsive for quarks and attractive for antiquarks, we have found a splitting in the elliptic flows of quarks and antiquarks as well as in those of final hadrons and their antiparticles, as seen in experiments carried out at the Relativistic Heavy Ion Collider. Based on a kinetic description of charmonium dissociation and production in the expanding quark-gluon plasma that is described by an ideal hydrodynamic model, we have studied the ratio of the nuclear modification factor of the excited to that of the ground-state charmonium in p+Pb collisions at the Large Hadron Collider. We have found that this ratio is significantly suppressed in the most central collisions as a result of hot medium effects. Using the finite temperature QCD sum rule with the gluon condensate determined from the lattice QCD, we have determined the strength of the charmonium wave function at origin in a hot dense medium and found that it is similar to that obtained from the solution of the Schroedinger equation for a charm and anticharm quark pair in a potential given by their free energy from lattice calculations. Based on the space-time correlator of heavy quark vector currents in a hydrodynamic background and the in-medium properties of quarkonia, we have calculated their formation times in relativistic heavy ion collisions and found them to be increased in comparison with their values in vacuum. Taking into consideration of their longer formation times in hot dense medium, we have further found that the survivability of quarkonia in a heavy ion collision is substantially enhanced.

JENNIFER J. KOHLER, I-1686, The University of Texas Southwestern Medical Center. DISCOVERING TOXIN RECEPTORS WITH PHOTOCROSSLINKING SUGARS.

Over the past year, we used metabolically incorporated photocrosslinking sugars to conduct experiments aimed at identifying receptors for three bacterial toxins: (1) cholera toxin, (2) E. coli heat-labile toxin, and (3) pertussis toxin. We discovered that cholera toxin binds to glycoproteins, not the canonical receptor GM1, on the surface of colonic epithelial cells. We determined that fucose is an important determinant of cholera toxin binding to colonic epithelial cells and mediates host cell intoxication. A manuscript describing these results has been submitted. Preliminary data for E. coli heat-labile toxin indicate that it also recognizes glycoproteins on the surface of host colonic epithelial cells, although the glycan specificity of heat-labile toxin is distinct from that of cholera toxin. To study pertussis toxin, we established a collaboration with Nicholas Carbonetti (University of Maryland). Preliminary results indicate that pertussis toxin recognizes N-linked glycoprotein displayed on the surface human respiratory epithelial cells. For heat-labile and pertussis toxin, identification of the protein and glycan components of the crosslinked receptors is in progress.

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We also performed experiments aimed at improving the performance of metabolically incorporated photocrosslinking sugar analogs. We identified a sialidase that selectively removes naturally-occurring sialic acid (Neu5Ac) from cell surfaces while leaving photocrosslinking sialic acid (SiaDAz) intact. We showed that treating cells with this sialidase improves SiaDAz-mediated crosslinking (manuscript in revision for ACS Chem. Biol.). For our photocrosslinking GlcNAc analog (GlcNDAz), we discovered that several of the endogenous enzymes that metabolize GlcNAc exhibit reduced activity toward GIcNDAz. We identified a mutant of the O-GlcNAc transferase (OGT) that preferentially transfers GIcNDAz, yielding improved crosslinking of GlcNDAz-containing glycoconjugates (manuscript in revision for J. Biol. Chem.).

ANATOLY B. KOLOMEISKY, C-1559, Rice University. THEORETICAL UNDERSTANDING OF CHEMICAL MECHANISMS OF SELECTIVITY IN TRANSPORT THROUGH CHANNELS. We developed a new theoretical approach to study mechanisms of chemical processes via reaction network analysis that utilizes first-passage ideas. It is shown explicitly that at time scales sufficiently short chemical reactions are predominantly determined by the shortest pathway (in the number of intermediate states), regardless of the average turnover time associated with each pathway. The method is applied for analyzing various enzymatic processes, and for complex chemical networks with non-exponential waiting times. We also investigated theoretically complex chemical processes taking place in cytoskeleton filament proteins such as actin filaments and microtubules. A new model that takes into account spatial correlations in the chemical composition of these biopolymers was developed. Our approach is based on analysis of probabilities of different clusters of subunits. It allows us to obtain exact analytical expressions for all dynamic properties of cytoskeleton proteins. In addition, we studied the temporal evolution of properties of microtubules. It is found that their dynamic behavior depends strongly on initial conditions. These theoretical findings provided a microscopic explanation for recent experiments on aging in microtubules. Our theoretical predictions were also fully validated with extensive Monte Carlo simulations.

Furthermore, we presented a simple kinetic model for analyzing singlet fission processes, in which singlet excited states produce a pair of triplets. Our three-state model facilitates the analysis of the relative significance of different factors, such as electronic energies, couplings and entropic contributions. It was argued that entropic contributions are important because they drive singlet fission processes when electronic energies are not favorable. Our model is able to explain experimental trends and observations on singlet fission rates in acenes. The model was later extended to analyze the effect of morphology on singlet fission efficiency in various systems.

JUNICHIO KONO, C-1509, Rice University. OPTICAL, INFRARED, AND TERAHERTZ DYNAMICS OF CARBON NANOMATERIALS.

During the past year, we have made progress in several projects, including: i) Molecular Adsorption and Desorption Dynamics on Graphene. We invented a rapid and non-contact method for visualizing the distribution of molecular adsorbates on graphene using THz time-domain spectroscopy and imaging. Our results demonstrated that THz emission serves as a local probe for monitoring adsorption and desorption processes on graphene films and devices, suggesting a novel 2-D sensor for detecting local chemical reactions. ii) Generation of THz Radiation from Aligned Nanotubes. We generated coherent pulses of THz radiation from macroscopic arrays of aligned SWCNTs excited by femtosecond pulses. The generated THz radiation was polarized along the SWCNT alignment direction. We proposed that top-bottom asymmetry in the SWCNT arrays produces a built-in electric field, which enabled generation of polarized THz radiation by a transient photocurrent surge along the tube axis. iii) Raman Excitation Profiles of Armchair SWCNTs. We performed resonance Raman spectroscopy on samples highly enriched in armchair structures of metallic SWCNTs. G-band excitation profiles exhibited the expected incoming and outgoing resonances of the scattering process, but they were highly asymmetric, with the outgoing resonance weaker than the incoming resonance. We introduced a fifth-order model in which the asymmetry arises from quantum interference introduced by phonon-mediated state mixing.

BRIAN A. KORGEL, F-1464, The University of Texas at Austin. NANOMATERIALS OF EARTH ABUNDANT ELEMENTS FOR ENERGY STORAGE AND HARVESTING. A significant synthetic advance was made for colloidal silicon nanorods using previously unexplored silicon reactants, cyclohexasilane, neopentasilane and isotetrasilane. These reactants enable significantly lower reaction temperatures than previously possible. The typical growth temperature for silicon nanorods is near 400°C, which limits the solvents and capping ligands available for these reactions and also limits the ability to scale these reactions to large quantities for commercial production. These new reactants enable nanorod growth at temperatures at low as 200°C, which is readily accessible using a wide range of solvents. Silicon nanowire synthesis was also demonstrated at very low temperatures, as low as 200°C, using a range of low melting seeds, including gallium and indium. These seeds might provide a way to autodope the nanowires and this possibility is being further explored with electrical property measurements. Germanium nanowires coated with tin were found to be exceptional storage materials for sodium ion batteries using in situ transmission electron microscopy imaging. The development of new rechargeable batteries that do not rely on lithium requires new electrode materials that store large amounts of alternative ions, like sodium, magnesium or aluminum. Many electrode materials that work well for lithium do not work for these types of ions. The tin-containing germanium nanowires were found to exhibit very fast sodiation/desodiation compared to other materials and a new sodium-containing phase of germanium may have been discovered (Na3

Ge). These results are being confirmed in coin cell battery tests.

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DONALD J. KOURI, E-0608, University of Houston. SUPERSYMMETRIC QUANTUM MECHANICS: ACCURATE EXCITED STATE ENERGIES AND WAVE FUNCTIONS. We showed that we can use the relation between the supersymmetric quantum (SUSY) sectors to obtain variationally stable expressions for excited state energies and wave functions. It first appeared that we had to solve complicated "tensor" Schrödinger equations, but we were able to derive a new technique avoiding this complication. The solution was to use the SUSY properties to ensure the trial wave functions were automatically orthogonal to the ground state. Then the variational procedure was identical to the standard, scalar Schrödinger method. The SUSY form of quantum theory led us to a deeper understanding of the uncertainty principle (HUP) for generalizations of the position and the standard momentum operator. We focused on an infinite family of anharmonic oscillators. This enabled us to generalize the well-known connection between the harmonic oscillator and the Fourier transform, resulting in a new family of time-frequency transforms. The new transforms preserve the "n-Gaussian-function" exp[–x"2n / 2n] . Then n = 1 is the standard Fourier case. The n> 1 cases are naturally suited to analyze "chirp signals", which abound in chemistry and physics! We anticipate applying the new transforms for short time-frequency analysis of a variety of signals, e.g., in spectroscopy. In addition, the new oscillators possess an interesting connection to the solution of diffusion equations, and the inversion of heat transfer problems.

We are developing new approaches to the phase problem in inverse scattering, with special emphasis on quantum systems. The initial studies have focused on acoustic waves but the techniques are general and apply not only to quantum but also to elastic and electromagnetic scattering.

LÁSZLÓ KÜRTI, I-1764, The University of Texas Southwestern Medical Center. NOVEL METHODS AND REAGENTS FOR C-C AND C-N BOND FORMATION. During the first year after grant renewal we have developed two types of green aminating agents that allow the direct introduction N atom into aromatic systems at low temperature with high chemoselectivity and in the absence of any transition-metal (TM) catalyst. Reagents of the first type are bench stable, sterically hindered NH-oxaziridines that is derived from naturally occurring and inexpensive hindered ketones on the decagram scale. The addition of aromatic Grignard reagents to these oxaziridines at subzero temperatures takes places rapidly and, upon simple (i.e., non-acidic) aqueous workup, afford the corresponding primary arylamines. The mildness of both the addition step and the workup is remarkable and allows the introduction of unprotected primary amino groups (NH2

) into even complex and sensitive systems in a clean and straightforward fashion and with good to excellent chemical yield. The use of excess Grignard reagents is not required as the N-H deprotonation pathway is of high-energy (i.e., disfavored), thus the atom economy of the transformation is very good. The presence of oxidatively sensitive functionalities such as olefins, thioethers and dialkylamines is well-tolerated. Aminating agents of the second type are derived from sterically hindered dialkyl keto-malonates. Condensation of keto-malonates with primary arylamines affords N-aryl imino-malonates that feature highly electrophilic N atoms, while the carbon atom of their imino functionality is sterically not accessible for incoming C-nucleophiles. Thus, addition of aromatic Grignard reagents at low temperature results in facile N-arylation and, upon aqueous workup in an open flask, unsymmetrical diarylamines are obtained. When dialkyl ketomalonate oximes are O-sulfonated, novel and bench stable doubly electrophilic arninating agents (i.e., linchpins) are obtained. Addition of two equivalents of an aromatic Grignard reagent at low temperature affords symmetrical N,N-diarylamines.

JAAN LAANE, A-0396, Texas A&M University. MOLECULAR STRUCTURES AND VIBRATIONAL POTENTIAL ENERGY SURFACES IN GROUND AND EXCITED ELECTRONIC STATES. Spectroscopic and computational studies have continued for molecules in their ground and excited electronic states. The experimental infrared (IR) and Raman spectra of benzocyclobutane agreed well with high level theoretical calculations. Comparisons with calculations for the related molecules indan, tetralin, 1,4-benzodioxan, 1,3-benzodioxan and 1,4-dihydronaphthalene were also carried out. The ring-puckering, ring-twisting, and ring-flapping vibrations were of particular interest as these reflect the rigidity of the bicyclic ring systems. The IR and Raman spectra of the bicyclic spiro molecule 2-cyclopenten-1-one ethylene ketal were analyzed and agree well with theoretical spectra. The structures and conformational energies for the two pairs of energy minima were calculated. A two-dimensional potential energy surface (PES) was calculated. The energy levels and wavefunctions for this PES were calculated. 2,4,7-Trioxa(3.3.0)octane (247TOO) can exist in four different conformational forms which are determined by the directions of the two ring-puckering motions. The vibrations of 247TOO were assigned based on its IR and Raman spectra and theoretical calculations. The two ring-puckering motions were observed in the Raman spectrum of the liquid at 249 and 205 cm-1 in agreement with the DFT values of 247 and 198 cm-1. Ab initio calculations gave the conformational energies for the four minima and the barriers to interconversion. A two-dimensional PES for the two ring-puckering motions was generated. The resulting quantum states and wavefunctions for this PES were calculated. The nmr spectrum was consistent with the results of the calculations. IR, Raman, and ultraviolet absorption spectra of 2,3,5,6-tetrafluoro-pyridine were used to investigate its ground S0 and excited S1(π,π*) electronic states. Ab initio and DFT calculations complemented the experimental work. A slightly puckered structure was predicted for the S1

(π,π*) state. Lower frequencies for the out-of-plane ring bending vibrations for the electronic excited state result from the weaker π bonding within the pyridine ring.

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KEJI LAI, F-1814, The University of Texas at Austin. ELECTRICAL IMAGING OF CHEMICALLY INTERCALATED NANO-MATERIALS. Thanks to the support from the Welch Foundation, substantial progress has been made by the PI's group in the past grant year, as exemplified by the published and submitted papers below. A key component of the Welch program is to develop the synthesis capability of 2D materials for chemical intercalation. The two chemical-vapor deposition furnaces in the PI's lab are now fully up and running. We have successfully grown MoS2 monolayers and characterized the mesoscopic defects and grain boundaries. The results are published in Nano Letters with online media coverage (http://nanotechweb.org/cws/article/tech/57979). Another manuscript describing the synthesis of thin-film In2Se3 samples and their layer-dependent permittivity is currently under preparation. Due to the drastically different intralayer versus interlayer bonding strengths, most physical properties of 2D materials are highly anisotropic between the in-plane and out-of-plane directions, which would inevitably influence the chemical reactions involving these materials. Using the impedance imaging technique, we have shown that the electrical aging of black phosphors is dominated by the lateral diffusion of oxygen and water molecules, which is published in Scientific Reports. Secondly, by combining Raman microscopy, impedance imaging, and time-of-flight secondary-ion-mass spectroscopy, we discovered that the thermal oxidation of WSe2 nano-sheets starts from the edges and propagates laterally towards the center. The manuscript based on this result is now accepted in Nano Letters. Finally, by controlling the reaction time, we have obtained results to spatially resolve the intercalation process of Li ions into MoS2

flakes and the associated insulator-metal transition. A manuscript is in preparation to report this finding. Our results suggest that the edge-initiated chemical reaction is a common theme in 2D materials.

DAVID L. LAMBERT, F-0634, The University of Texas at Austin. THE CHEMICAL COMPOSITION OF STARS. Atomic and molecular absorption lines in stellar spectra were analyzed to determine elemental and isotopic concentrations in stellar atmospheres and interstellar clouds to test theories about the production and destruction of nuclides by stars, the evolution of stars, and the formation of the Galaxy. Among the past year's projects has been a study of stars in which a process dubbed 'dust-gas winnowing' has occurred. In this process, gas but not dusts accreted by a star from a cold reservoir such as a circumbinary disk or the expanding cool wind off the star itself. The signature of a star affected by this winnowing is a strong deficiency of those elements, which condense into dust grains (e.g., Ca, Sc and Ti) relative to elements, which remain in the gas phase (e.g., C, N, O, S and Zn). Observations of hydrogen-poor stars, an extreme rarity in the Galaxy, have this year led to the determination of the compositions of two stars - one cool and one hot - and to new insights into the carbon-rich dust around these stars.

Pursuit of the chemical evolution of the Galaxy has continued with detailed analysis of five open clusters and several associations. Published claims that barium is spectacularly enriched in young clusters have not been confirmed by us. A small cluster-to-cluster variation in the concentration of heavy elements, however, been discovered.

ALAN M. LAMBOWITZ, F-1607, The University of Texas at Austin. THERMOTARGETRON SYSTEM FOR GENOME ENGINEERING OF THERMOPHILES.

(1) We developed an E. coli genetic system to analyze gene targeting ("retrohoming") reactions of the thermophilic Geobacillus stearothermophilus GsI-IIC mobile group II intron at 48 °C. (2) We analyzed DNA targeting rules of the Thermosynechococcus elongatus TeI3c/TeI4c thermotargetron using next generation DNA-sequencing. (3) We developed an expression system for the TeI3c/TeI4c thermotargetron in Geobacillus thermoglucosidasius, a bacterium used in bioethanol production. (4) We developed an expression system for the Ll.LtrB targetron in human HEK293 cells, and we used this expression system to characterize group II intron retrohoming and select targetrons with enhanced retrohoming activity in human cells (Truong et al., in press). (5) We developed methods for using thermostable group II intron reverse transcriptases for RNA-seq of whole cell, exosomal, and human plasma RNAs. (6) We published a comprehensive review of group II intron retrohoming and its evolutionary significance (Lambowitz and Belfort, 2015).

CHRISTY F. LANDES, F-1787, Rice University. EXPLOITING MOLECULAR FLUORESCENCE TO PROBE LOCAL CHEMICAL DYNAMICS.

Efforts of previous years of Welch support towards our overall goals to advance single-molecule spectroscopic techniques and to understand biomolecular dynamics paid dividends this past year. First, our methods development resulted in an algorithm to detect changes in noisy single molecule fluorescence data (J. Phys. Chem. Lett. 2014, pp. 3157-3161). Although other change-point detection algorithms have been published, most are only useful on particular types of molecules or unique data types. Our new method is broadly applicable, and has provided opportunities to identify photobleaching events in conductive polymers (JACS 2014, pp. 16023-16031) and understand transitions between protein conformations (J. Biol. Chem. 2015, pp. 797-804). A related goal of understanding conformational transitions in DNA hairpins were also aided by our methods development, and a mechanistic study was completed (J.Phys. Chem. B 2014, pp. 12130-12139). Our 2014 contributions to understanding chemical and biological separations have continued. For example, our finding that ion-exchange separations are governed by shorter range interactions than can be explained by pure electrostatics resulted in an invited review on the broader field of separations science at the single analyte scale (Analyt. Chem. 2015, pp. 83-98). Because multilayer polyelectrolytes are potential materials for tunable separations, we demonstrated how transport of ions within such materials could be chemically switched (Langmuir 2014, pp. 8391-8399). New efforts are under way to expand our understanding of interfacial chemical dynamics in a range of materials.

http://nanotechweb.org/cws/article/tech/57979)�

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OLEG V. LARIONOV, AX-1788, The University of Texas at San Antonio. NEW ENANTIOSELECTIVE STRATEGIES FOR THE SYNTHESIS OF HPI NATURAL PRODUCTS.

In the third year of the research supported by the Welch Foundation we have focused on the study of the mechanisms and the synthetic scope of the new catalytic reactions that we discovered in the previous years. We have found that the arylation of quinoline N-oxides and related N-heterocycles can take place in the distal C8-position with palladium as a catalyst. The mechanism of the reaction was investigated experimentally and computationally. The crucial role of the solvent as a non-innocent ligand was discovered. Specifically, we found that the solvent determined the site-selectivity of the reaction. This result was confirmed by means of experimental and computational techniques. With the newly-gained knowledge in hand, we proceeded with the discovery of the C8-site-selective C–H homocoupling reaction of quinoline N-oxides. In addition, in continuation of our studies of the selective C2-functionalization of azines, we have developed a novel and unusual C2-dimerization of quinoline N-oxides mediated by strong base. The reaction proceeds in an unprecedented fashion: with complete deoxygenation. The mechanism of the reaction is currently being investigated, and the potential of the reaction for the synthesis of highly photoactive oligomers and polymers based on repeating quinoline units is being studied. The reaction has been performed on a multidecagram scale and is expected to greatly simplify access to a variety of important N-heterocycles with applications in catalysis, materials science and medicine. Synthesis of 1 ,2-oxazines has further been extended to 1,2-oxazadecaline core and several naturally-occurring 1,2-oxazines have been successfully synthesized. All in all, the year has resulted in a highly productive expansion of our initial discoveries, and we are looking forward to accomplishing our research goals in the next year.

SEONGMIN LEE, F-1741, The University of Texas at Austin. DEVELOPING POTENT SOLAMARGINE ANALOGS. During the 2014-2015 funding period, we have made significant progresses in the synthesis of solamargine-based potential alkylating agents, which may generate two alkylation sites and alkylate bio-nucleophiles such as DNA and proteins. In addition, we discovered a novel hypoiodite-mediated aminyl radical reaction that converts steroidal E-ring ether 1 into E-ring opened steroidal alkaloid 2 via iodoamination followed by fragmentation of sterically congested iodospiroaminal. Iodoether 2 was transformed into dihydropyrrole 4 via reductive dehalogenation followed by methanolysis. Initial study has been performed to test the anticancer activity and selectivity of solamargine analog 4 using human malignant melanoma cells and normal human melanocytes for comparison. Our study showed that solamargine analog 4 exhibited significant anti-proliferative activity against melanoma WM35 cells in culture, with an IC50

value of 1.08 µM. Interestingly, melanoma cells that have developed drug resistance to a structurally similar compound OSW-1 showed no cross-resistance with compound 4, suggesting that the mechanism of action of this compound might be different from that of OSW-1.

T. RANDALL LEE, E-1320, University of Houston. ALIPHATIC XANTHATES, AND ANALOGS FOR TAILORED SURFACES AND NANOPARTICLE COATINGS. We continued our examination of the impact of headgroup structure upon monolayer stability and organization with a series of custom-designed phenyl-based bidentate adsorbates intended to reveal the best protocols for preparing amino-terminated monolayer films (Lee et at. Langmuir 2015). A similarly structured carboxylic acid-terminated dithiol adsorbate was used to assist in pattern formation on gold surfaces using the nanofabrication procedures known as scanning probe lithography and immersion particle lithography (Zhai et al. Molecules 2014). This particular adsorbate architecture was also used in the development of thin films that rely upon a reduced packing density in order for surface attachments to occur, such as those necessary to prepare poly(L-lysine)-decorated interfaces (Shakiba et at. Langmuir 2015). Other self-assembled monolayer (SAM) investigations that we pursued focused on the role of adsorbate structure upon the ordering of partially fluorinated thin films (Zenasni et al. J. Fluorine Chem. 2014) and upon the fate of reductively desorbed monolayers (Jacob et at. J. Phys. Chem. C 2014). Our targeted adsorbates typically form well-defined SAMs; however, our efforts to generate CF3

-terminated alkyl xanthates failed to provide consistent data, forcing us to reassess our approach to producing this particular set of films. Efforts to apply our knowledge about adsorbate structure in practical applications can be found in an article where we decorate gold nanoshells (AuNSs) with carboxylic acid-terminated SAMs to enable attachment of the AuNSs to silicone surfaces, such surfaces acting as model catheter surfaces (Khantamat et at. ACS Appl. Mater. Interfaces 2015). This effort used the photothermal properties of AuNSs to efficiently kill adhered bacteria. Additionally, we pursued methods to tune the light adsorption of metal nanoshells by controlling their development within a porous silica shell (Li et at. ACS Appl. Mater. Interfaces 2014).

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XIANGYANG LEI, V-1815, Lamar University. NEW NICKEL(II) σ-ARYL COMPLEXES AS CATALYSTS FOR SUZUKI CROSS-COUPLING REACTIONS. In the 2014-2015 grant year, firstly, we developed new Ni-based catalytic systems with moisture- and air-stable diaminophosphine oxides as preligands for Suzuki cross-coupling reactions. This research was published in Tetrahedron Letters in 2014. During our research using nickel(II) -aryl complexes as precatalysts in the Suzuki cross-coupling reactions of aryl tosylates with arylboronic acids, we discovered the cross-coupling of tosyl chloride (starting material for the synthesis of aryl tosylates) with arylboronic acids as a side reaction, which led to the discovery of the Cu-catalyzed synthesis of diaryl sulfones by the cross-couplings of arylsulfonyl chlorides with arylboronic acids. This research was published in ChemCatChem in 2015. The significance of this article was highlighted by being selected as a cover page of the issue in which it was published. We also developed two chromatography-free and eco-friendly protocols for the synthesis of aryl tosylates and mesylates, which are important substrates for our cross-coupling reactions. These efficient and practical protocols will help advance the field of transition metal-catalyzed cross-coupling reactions as both aryl tosylates and mesylates are superior to aryl halides as electrophiles. The manuscript based on these results has been accepted by Synthesis for publication in the form of Practical Synthetic Procedures.

Moreover, we have discovered a new catalytic system for the cross-couplings of 8-methylquinoline and its derivatives with amides. This protocol is significant as both the coupling and reduction steps are achieved in one pot. Instead of phosphine-based ligands, this catalytic system employs nitrogen-based ligands, which are preferred because they are more air-stable and less toxic. This manuscript is currently in preparation for publication. We will continue the development of new Ni-based catalytic systems with nitrogen-based ligands for cross-coupling reactions in our future research.

BING LI, I-1713, The University of Texas Southwestern Medical Center. BIOCHEMICAL AND FUNCTIONAL ANALYSIS OF HISTONE CLIPPING. During the past grant period, we continued our effort to identify novel histone clipping enzymes. We have purified multiple native forms of protease candidates based on our mass-spec analysis, including Nma111, Lap3, Ubp3, Ubp6 and Ape3, which presumably contain binding partners for these enzymes. We have also purified several recombinant forms of these proteases, including Nma111, Gdh3 and Gdh1. However, none of these purified enzymes showed significant histone cleavage activity as we detected in the fractionated cell extracts. Although, we found that the histone cleavage activity of nuclear extracts was stimulated in the presence of Gdh3, suggesting that it may play regulatory roles in histone cleavage, or nuclear extracts contain activating factors for Gdh3. These data suggest that histone cleavage may require multiple proteases working in concert or other activating factors are needed for such activity.

Towards our second specific aim, we have created mutations at histone cleavage sites in our biochemical system through protein sequencing and mass-spectrometry. We showed that these mutations (T22Q and K23Q). which were different from previous publication, significantly reduced the histone clipping in stationary phase cells. Importantly, we found that stationary phase inducible gene, HSP26 and HSP12, showed similar reduction as those were detected in H3Q19A and L20A mutants. There results indicated that the integrity of this region within histone H3 may be important for recognition by unidentified histone clipping enzymes. Therefore, the current mutation approach is not sufficient to identify relevant histone cleavage sites in vivo and histone cleavage sites might also alter between different gene loci. These should be important considerations for future design to determine the regulatory roles of histone clipping.

GUIGEN LI, D-1361, Texas Tech University. CHIRAL N-PHOSPHONYLIMINES-CONTROLLED ASYMMETRIC REACTIONS OF HALO ENOLATES.

Chiral N-phosphonylimines have been found to react with carbamoyl anions in toluene at -78 °C to r.t. using LiHMDS as the base through the Group-Assisted Purification (GAP) chemistry/technology without using column chromatography or recrystallization. The GAP washing can increase the diastereopurity of the products, resulting in excellent diastereoselectivity of dr> 99:1. Diastereoenriched products were obtained either in the ether solution or as the suspended solid, depending on the substrates used for the reactions. The GAP chemistry was also proven to be efficient for protecting of a series of amino acids by using various phosphonyl halides without racemization on practical scales. The above GAP-generated N-protected amino acid esters were readily applied to peptide synthesis via GAP operation. The GAP protecting group (Bpp) can be cleaved and recovered in high yields. Several new domino multicyclization reactions have been developed for the synthesis a series of heterocycles, such as fully substituted thiophenes, isocoumarins, pyrazolo-fused 1,7-naphthyridines, 1,3-diazocanes, pyrroles, etc. that are of organic and biomedical importance. In the meanwhile, the asymmetric boron conjugate addition onto α,β-unsaturated ketones and esters has been developed by using the CuOTf/Josiphos complex as the catalyst under non-alkaline conditions. It was found that the addition of MeOH into the reaction system is crucial to the catalytic reactivity. The cobalt-catalyzed site-selective dehydrogenative cyclization of aliphatic amides was established via a C–H bond functionalization process on unactivated sp3 carbons with the assistance of a bidentate directing group. This method provides a straightforward synthesis of monocyclic and spiro β- or γ-lactams with good to excellent stereoselectivity and functional group tolerance. Accordingly, a new procedure has been developed to selectively remove the directing group in this synthesis, leading to formation of free β- or γ-lactams.

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PINGWEI LI, A-1816, Texas A&M University. THE STRUCTURAL BASIS OF MICROBIAL DNA SENSING IN INNATE IMMUNITY.

We have conducted extensive structural studies of key molecular events in the cGAS/STING pathway during this grant year. Our recent work focuses on dissecting the signaling mechanisms of the cGAS/STING pathway. We have determined the crystal structure of a phosphorylated STING peptide bound to transcription factor IRF3. The structure revealed the mechanism of IRF3 recruitment by STING when it is phosphorylated by TBK1. To test our findings in the structural studies, we have expressed a number of STING mutants, phosphorylated them by TBK1 in vitro, and conducted IRF3 binding studies by surface plamson resonance (SPA). We have also tested these mutants in cells to see how these mutations affect the signaling mediated by STING. In addition, we have determined the crystal structure of phosphorylated MAVS and TRIF, two adaptor proteins in the ALA and TLR signaling pathways, bound to IRF3. These structures revealed how STING, MAVS, and TRIF use a conserved structural motif to recruit IRF3 upon phosphorylation. These structural studies provided important insight into the mechanism of type I interferon induction in these three key signaling pathways in innate immunity. Moreover, we have discovered that rotavirus uses a similar mechanism to target IRF3 for degradation to evade innate immune response. To understand the mechanism of viral evasion of immune surveillance, we have determined the crystal structure of viral protein NSP1, in both phosphorylated and unphosphorylated forms, bound to IRF3. These structural studies revealed a novel mechanism of viral evasion of innate immunity. Overall these structural studies of four proteins bound to IRF3 elucidate the mechanism of IRF3 recruitment by the immune system and virus proteins. A manuscript based on these studies is in preparation.

WEI LI, C-1845, Rice University. NUCLEAR CHEMISTRY AT TRILLION DEGREES. The CMS heavy-ion physics group at Rice was founded by the PI, Wei Li, an assistant professor of physics who started in 2012. Our group is particularly interested in the study of particle correlations and collective phenomena for a strongly interacting, fluid-like QGP medium created in pp, pA and AA collisions. Over the past year, our group's research activities have been centered on unraveling the nature of novel long-range particle correlations in small collision systems such as pp and pPb. Significant progress has been made over the past year in understanding the properties of high-multiplicity pPb events recorded during the LHC pPb run in 2013. Graduate student, Zhenyu Chen, published his results on identified particle v2 and v3 of K0

s and Lambda particles in pPb and PbPb collisions, which clearly demonstrated: (1) the mass splitting effect of vn is larger in smaller collision system at similar multiplicities; (2) quark number scaling of Vn holds in pPb system as well. Chen is also leading the future development of high-level triggers in pp, pPb and PbPb for the LHC run two starting in 2015 as the flow group contact person. Graduate student, Zhoudunming (Kong) Tu, who joined the group last year, obtained preliminary results of K0

s and Lambda and Xi- pT

spectra in pp, pPb and PbPb collisions, as a function of event multiplicity. This analysis allows a comprehensive study of the radial flow effect in systems with different sizes and energy densities. Tu also proposed a novel idea of studying the rapidity dependence of radial flow effect in high-multiplicity pPb collisions. His results will be presented in the Quark Matter 2015 conference this September in Japan. The PI continues playing a leadership role in the CMS collaboration. Starting in September 2015, Li will become the convener of CMS heavy-ion physics group. The main challenge in the following year will be the restart of the LHC, where collision energy and rate will be significantly increased. The Rice group is fully prepared for the new era of the project.

XIAOQIN (ELAINE) LI, F-1662, The University of Texas at Austin. SURFACE PLASMON ENHANCED SPECTROSCOPIC RULERS.

We aim to apply a powerful spectroscopic method, surface plasmon enhanced spectroscopy to study properties of metallic and semiconductor nanostructures. These nanostructures can be considered as artificial molecules that consist of coupled semiconductor and metallic nanostructures which can be fabricated, assembled, and engineered on nanometer scales with precisely tailored properties. By studying these well-controlled model systems, one can learn how to interpret spectra obtained from more complicated nano-systems, bio-molecules, etc. In this grant year, we have published one article in Advanced Materials. Another article has been accepted at Nature Communication. These two papers focus on characterization of high quality silver single crystals either grown using molecular beam epitaxy or colloidal chemical synthesis. In these papers, we have provided refined optical constants of Ag, the material with the lowest loss for sensing and plasmonic applications in the optical frequency range. We expect these measurements to replace those from the widely cited Johnson and Christy, which have been used as the standard in the plasmonic community in the last 40 years. Our work proves that these measurements are valid for single crystals made from colloidal chemical synthesis method. We supported the ellipsometry measurements with direct measurements of the extraordinarily long propagation distance of the surface plasmon polaritons. In addition, there are two articles that are under review at Nature Communication and PNAS, respectively.

ROGER L. LICHTI, D-1321, Texas Tech University. MUONIUM DEFECT CHEMISTRY IN FUNCTIONAL OXIDES. In continuing work on transparent conducting oxides, we implemented an analysis of trap-limited diffusion of Mu using a two-state trap and release model for cases where MuSR signals from a freely diffusing Mu+ ion could not be easily separated from the signal due to a trapped state, i.e. a Mu-Defect pair. This allows us to obtain the hop barrier related to diffusion as well as to determine the trapping and dissociation rates as a function of temperature. Initial results applying this model to In2O3 indicate a harrier of 0.75 eV for Mu site to site hops and an energy of 1.1 eV associated with release from the trap. In most TCO materials H/Mu forms an (OH)¯ radical and acts as a shallow effective mass donor which contributes to the naturally occurring n-type conductivity. However, in TiO2 we find that for the neutral Mu center, the electron resides on a nearby Ti ion reducing it from Ti4+ to Ti3+

, confirming that Mu and H form identical localized states rather than a shallow donor.

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We characterized the mix of Mu ground state and first exited state sites which effects the Mu results compared to those for H (from EPR/ENDOR data) at the same temperature. The larger amplitude of Mu vibrations with respect to H slightly modifies the Mu hyperfine interaction from what is expected based on H results scaled for the magnetic moment ratio of the muon and proton. In undoped VO2 we observe an internal magnetic field below 35 K as sensed by the muon; however, this has a relatively short correlation length which suggests the an H/Mu impurity breaks up the V-V dimerization leading to local V4+

moments in its immediate vicinity. With a few atomic percent doping by Ti or W at the V-site this magnetic phase extends to 160 K with much longer correlation lengths and well determined local fields at the muon site.

PAUL A. LINDAHL, A-1170, Texas A&M University. CHARACTERIZATION OF LOW-MOLECULAR-MASS IRON AND MANGANESE COMPLEXES IN EUKARYOTIC CELLS. We published three studies sponsored by the Welch Foundation this year. In the first, we reported that mitochondria contain approximately two dozen labile LMM metal complexes. We characterized these complexes in terms of molecular mass and concentration in the organelle. We employed a novel liquid chromatography system located in a refrigerated anaerobic glove box and interfaced to an inductively coupled plasma mass spectrometer (LC-ICP-MS). We prepared extracts of isolated mitochondria from yeast and human cells, and from mouse brain and liver. Extracts were passed through a 10 kDa cutoff membrane. Flow-through solutions were injected onto calibrated size-exclusion columns. Yeast mitochondria contain two major Fe species called Fe580 and Fe1100 (numbers refer to mass in Daltons), the collective concentration of which is ca. 100 µM. These LMM species are probably used as feedstock for heme and/or iron-sulfur-cluster biosynthesis. The two LMM species are interrelated, as Fe1100 converts into Fe580 after a five day incubation. Fe580 dominates in exponentially growing cells while Fe1100 dominates in post-exponential cells. Mammalian mitochondria contain the same species as well as a third species (Fe2000). Yeast mitochondria contain a single Mn species (Mn1100) at a concentration of ca. 2 µM. Mammalian mitochondria contain Mn1100 and a second species (Mn2000). Mn1100 might be used to install Mn into mitochondrial superoxide dismutase 2 while Mn2000 may be used to metallate apo-arginase in mammalian cells. LMM complexes of other metals were also detected, including a Cu species with a mass of ca. 5000 Da (16 µM in yeast mitos) and a Zn species with a mass of 1200 Da (110 µM). Cu5000 and Zn1200 are also probably involved in metallation of mitochondrial apo-proteins. LMM Co, Mo, P, and S species were also detected. This was the first study to systematically catalog labile LMM metal complexes in mitochondria, and it will serve as a foundation for probing the function of these species. In another Welch-sponsored study, we determined the kinetics of nutrient Fe import into major mouse organs including liver, brain, heart, kidney and spleen. We invented a novel method called "pup swapping" in which newborn mice from females enriched in one isotope of Fe (56Fe or 57

Fe) were swapped with newborns from females enriched in the other isotope. Each week, the concentrations of each isotope were determined in organs and blood plasma. A mathematical model was developed to understand and interpret the results. We discovered that LMM non-transferrin-bound Fe, rather than transferrin, dominated the process of iron transfer from blood into organs. This improves our understanding of how nutrient Fe is absorbed and imported into mammalian organs, and it has implications for Fe-overload diseases. Finally, we investigated the Fe content of livers isolated from mice, ranging from newborn to elderly, using Mössbauer spectroscopy and other related spectroscopic methods. ICP-MS was used to quantify the Fe concentration in these tissues. We discovered that ferritin Fe in newborn livers is exported during the first few weeks of life. This Fe is passed into other organs. Although Mössbauer spectroscopy has been used previously to examine liver, this is the first report of spectral features from Fe/S clusters, heme centers, and nonheme high-spin Fe(II) centers in that organ. Major differences were observed in livers from Fe-deficient mice and from genetically altered and diseased mice. We are the only group world-wide to analyze mammalian organs using these advanced chemical and biophysical methods.

STEPHAN LINK, C-1664, Rice University. CHEMISTRY MEETS SURFACE PLASMONS.

We investigated the electron relaxation in single gold nanodisks after excitation with an ultrafast laser. Transfer of the excitation energy from the electrons to the phonons launches an acoustic breathing mode with its frequency governed by the adhesion strength of the nanodisk to the underlying substrate, as determined through thickness variations of a titanium adhesion layer. By examining single nanodisks we were also able to quantify the intrinsic damping time of the acoustic oscillations and found it to vary greatly among the nanodisks likely due to the heterogeneous nature of the glass-Ti-Au interface. As the ultrafast relaxation dynamics in plasmonic nanoparticles strongly depend on the initial degree of excitation, which is a function of laser power and absorption cross section, we developed a single-particle absorption spectrometer capable of measuring an absorption spectrum over a broad wavelength range of 500-1000 nm. Our setup is based on photothermal imaging where pure absorption is detected via heat generation after photoexcitation. Measuring absorption spectra only free from scattering is non-trivial, and revealed important differences between the absorption and scattering of single gold nanospheres and nanorods. Another approach to examine the energy relaxation of plasmonic nanostructures is to measure their photoluminescence, a process that is still only poorly understood. We fabricated gold nanosphere dimers and compared their quantum yield to individual nanospheres. We found that their quantum yields were the same despite the much larger electric field generated by the dimers, suggesting that the local electric field plays a minor rule. Finally, we implemented for the first time circular dichroism (CD) spectroscopy on a dark-field microscope and investigated the scattering CD spectra of novel, self-assembled nanostructures free from ensemble averaging, especially important for samples that contain both chiral enantiomers.

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JEN LIOU, I-1789, The University of Texas Southwestern Medical Center. NOVEL IMAGING PROBES FOR INVESTIGATING ER-PLASMA MEMBRANE JUNCTIONS. PIP2 in the PM constitutively controls many cellular functions, and its hydrolysis via receptor stimulation governs cell signaling. We have shown in the previous grant year that the PI transfer protein Nir2 is essential for replenishing PM PIP2 following receptor-induced hydrolysis, but key mechanistic aspects of this process remain elusive. During this grant year, we demonstrate that PI in ER is required for the rapid replenishment of PM PIP2 mediated by Nir2. Nir2 detects PIP2 hydrolysis and translocates to ER-PM junctions via binding to phosphatidic acid (PA). With distinct PA binding abilities and PI transfer activities, Nir2 and its homolog Nir3 differentially regulate PIP2 homeostasis in cells during intense receptor stimulation and in the resting state, respectively. Our study reveals that Nir2 and Nir3 work in tandem to achieve different levels of feedback based on the consumption of PM PIP2, and function at ER-PM junctions to mediate non-vesicular lipid transport between organelles.

These results were published in a paper in Journal of Biological Chemistry in April 2015.

HUNG-WEN LIU, F-1511, The University of Texas at Austin. MECHANISTIC STUDIES OF NOVEL ENZYMES. Formycin Biosynthesis. A formycin biosynthetic pathway has been proposed based on our genomic sequencing results of S. kaniharaensis. Our efforts in the last funding period focused on elucidating the functions of ORF55 (PurB), ORF24 (PurH), and ORF28 (PurA). These enzymes are hypothesized to be responsible for the final steps in formycin biosynthesis. The proposed substrate of PurH in the formycin pathway was chemically synthesized. While this compound is a substrate for the E. coli homolog of PurH, which converts it to formycin B monophosphate, it cannot be processed by S. kaniharaensis ORF24. It should be noted that E. coli PurH is a bifunctional enzyme, which catalyzes the initial N-formylation and subsequent cyclization reaction to produce formycin B monophosphate. The fact that the N-formylation domain of PurH is absent in ORF24 may have rendered ORF24 incapable of catalyzing the formylation reaction. Indeed, using the N-formylated intermediate as the substrate for ORF24, formation of formycin B monophosphate was observed. During this period, we have also demonstrated the effective conversion of formycin B monophosphate to formycin A monophosphate using ORF28 and ORF55. These findings provide strong evidence supporting the proposed pathway. Preparation of a manuscript summarizing these results is in progress.

Nogalamycin Biosynthesis. The D-ring of the C1-hydroxylated nogalamycin aglycone is connected to nogalamine via an O-glycosidic bond at C1 and a C-glycosyl bond at C2. Crucial to our study of the mechanism of ring D formation is the availability of the anthracycline core. Because few C1-hydroxylated anthracyclines have been reported, and the nogalamycin aglycone is not readily accessible, we have tried to chemically synthesize the nogalamycin aglycone. While excellent progress was made in our synthesis, the final deprotection step led to decomposition of the final product. Despite numerous attempts, this problem appeared to be insurmountable. A new synthetic route has been conceived and is being pursued.

JUN LIU, AU-1714, The University of Texas Health Science Center at Houston. HIGH-RESOLUTION STRUCTURE DETERMINATION OF MOLECULAR MACHINES IN SITU BY CRYO ELECTRON TOMOGRAPHY.

We successfully developed a highly effective, semi-automated image-processing pipeline software wrapper library "tomoauto" to facilitate the automation of cryo-ET data processing including drift correction, automatic fiducial seed model generation, alignment, defocus estimation, CTF correction and 3-D reconstruction. This package is highly effective and permits large amounts of data to be processed, avoids common bottlenecks and reduces resource downtime. We also present a detailed protocol manuscript, which was recently accepted for publication (Morado et at. J Vis Exp in press). Importantly, we effectively combined high-throughput imaging and genetic approaches to determine in situ structures of E. coli flagellar motor and S. fiexneri injectisome with unprecedented details. Our structures not only reveal novel cytoplasmic sorting platform in injectisomes, but also underscore the major distinctions between bacterial flagella and injectisomes, providing basis to further dissect structure and function of these two important but also related molecular machines in bacterial pathogens. Our studies also provide novel biochemical insights into the mechanisms underlying bacterial secretion and pathogenesis (Hu et al. PNAS 2015).

QINGHUA LIU, I-1608, The University of Texas Southwestern Medical Center. MECHANISTIC STUDIES OF THE DROSOPHILA RNA INTERFERENCE PATHWAY. Assembly of the RNA-induced silencing complex (RISC) requires formation of the RISC loading complex (RLC), which contains Dicer-2-R2D2 complex and recruits duplex siRNA to Ago2 in Drosophila melanogaster. However, the precise composition of Drosophila RLC and its action mechanism remain unclear. Here, we identified the missing factor of RLC as TATA-binding protein associated factor ll (TAFll) by genetic screen. Although an annotated nuclear transcription factor, we found that TAFll also associates with Dicer-2/R2D2 and localizes to cytoplasmic D2 bodies. Consistent with that RLC assembly is defective in taf11-/-

ovary extract, we reconstituted the RLC in vitro using recombinant Dicer-2-R2D2 complex, TAFll, and duplex siRNA. Furthermore, we demonstrated that TAFll tetramer facilitates Dicer-2-R2D2 tetramerization to enhance siRNA binding and RISC loading activities. Together, our genetic and biochemical studies define the molecular nature of Drosophila RLC and elucidate a novel cytoplasmic function of TAFll in organizing RLC assembly to promote RNAi efficiency.

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WENSHE LIU, A-1715, Texas A&M University. BIOSENSORS FOR SMALL MOLECULES AND ENZYMES. Previously we showed that a pyrrolysyl-tRNA synthetase (PyIRS) mutant together with its amber suppressing tRNAPyl was able to incorporate more than 20 para- and meta-substituted phenylalanine derivatives. We extended this discovery to reveal that with one additional mutation this enzyme-tRNA pair can mediate the incorporation of several large phenylalanine derivatives with strained double and triple bonds. These strained double and triple bonds undergo efficient reactions with nitrilimine and tetrazine and therefore mediate efficient protein labeling with nitrilimine- and tetrazine-containing dyes. We showed that cells expressing proteins with these non-canonical amino acids could be efficiently labeled. A paper describing this progress has been published in Bioconjugate Chemistry. Meanwhile we demonstrated that the PylRS-tRNAPyl

pair could be engineered to efficiently incorporate lysine derivatives with long-chain terminal olefins. These non-canonical amino acids can be easily prepared and their terminal olefins can be favorably labeled with tetrazine dyes. We showed that we could synthesize proteins with these non-canonical amino acids incorporated in living cells and efficiently label them with tetrazine dyes. A paper describing this progress has been published in Chemical Communications.

XIN LIU, I-1790, The University of Texas Southwestern Medical Center. STRUCTURAL BASIS AND CHEMICAL MODULATION OF GENE SILENCING BY POLYCOMB REPRESSIVE COMPLEX 2. 1. My lab successfully established a robust yeast fermentation system for producing an active ternary PRC2 from both human and a fungus. We also obtained homogeneous nucleosome-binding module of PRC2 suitable for crystallization from baculovirus expression system. In particular, the reconstituted recombinant active PRC2 proved to be fully functional based our biochemical and structural characterizations. Moreover, many of the regulatory pathways were recapitulated faithfully in such a system, including enzyme stimulation and inhibition mediated by distinct trimethylated histone peptides. Notably, my lab also obtained crystals of such an active fungus PRC2 of 170KDa diffracting to beyond 2.3Å at synchrotrons.

2. We determined the first crystal structure of an active PRC2 from a fungus, which comprises conserved Ezh2, Eed, and the VEFS domain of Suz12. A stimulating H3K27me3 product peptide, an inhibiting substrate H3 peptide harboring a K27M cancer mutation, and a cofactor SAH are also resolved in the structure. While Eed is intimately surrounded by a belt-like structure of Ezh2, VEFS contacts both of these two subunits, which together confer the active SET conformation for catalysis. Structural comparison of our active complex with SET domains of other protein methyltransferase families as well as with an inactive SET of human Ezh2 reveals an unusual split catalytic domain, consisting of a protein loop responsible for SET activation and an otherwise autoinhibited SET from the N- and C-terminal segment of Ezh2, respectively. We also determined the crystal structure of a similar PRC2 complex lacking the stimulating peptide and hence in the basal state at 2.7Å resolution, which, combined with the H3K27me3 peptide-bound structure in the stimulated state, discloses a mobile structural motif of Ezh2, responding to the stimulation and talking to the active site allosterically.

YI LIU, I-1560, The University of Texas Southwestern Medical Center. BIOCHEMICAL ANALYSIS OF AN RNA INTERFERENCE PATHWAY. A significant portion of eukaryotic small ANA are produced from repetitive DNA loci in fungi to animals. How small RNAs are specifically produced from repetitive DNA loci is not clear. Quelling is an RNAi-related phenomenon that post-transcriptionally silences repetitive DNA in Neurospora. We previously identified a type of DNA damage-induced small RNA called qiRNAs that originate from the repetitive ribosomal DNA. To understand how small RNAs are generated from repetitive DNA, we carried out a genetic screen to identify genes required for qiRNA biogenesis. We discovered that homologous recombination is an essential process for qiRNA production, which allows the repetitive DNA loci to be distinguished from the rest of the genome. We discovered that DNA tandem repeats and double-stranded breaks are necessary and, when both are present, sufficient for triggering gene silencing and siRNA production. Introduction of a site-specific double-stranded break resulted in homologous recombination of repetitive sequences which are them recognized by the RNAi machinery. In addition to siRNA production, the quelling pathway also maintains tandem repeats by regulating homologous recombination. Our study identified the mechanistic trigger for siRNA production from repetitive DNA and established a role for siRNA in maintaining genome stability.

In addition to these studies, we have another study that discovered a novel mechanism for which antisense RNA that triggers gene silencing and is required for circadian clock function. This study established long non-coding RNAs as essential factors in the gene regulatory network of circadian clocks.

STEVE W. LOCKLESS, A-1742, Texas A&M University. THE STRUCTURAL BASIS FOR LIPID REGULATION OF MEMBRANE PROTEIN FUNCTION. We made progress on several fronts this past year. First, we discovered that the intracellular regulatory gate of a K+ channel is different in lipid membranes compared to detergent micelles. The conformation of the gate in lipid membranes is closed as was expected, but the conformation in detergent micelles is open, as if a stimulatory signal were present. Intriguingly, K+

ion binding in the selectivity filter between these states is also different, consistent with the known functional link between these regions of the channel. We hypothesize that the lipid membrane is the link between the selectivity filter and regulatory gate, which are the two regions known to communication during the process called channel inactivation. Next, we will examine whether the channel's equilibrium binding preferences for particular lipids translate into functional changes in channel activity, which will be important to tease apart the lipid's role in regulation.

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Second, we previously obtained structures of KcsA K+

channel without tightly bound putative regulatory lipids, but have been unable to improve the resolution of the crystals to better than ~3 Angstroms. The purpose of this experiment was to reveal the parts of the channel that 'feel' lipid binding to the putative regulatory site by observing changes in the positions of amino acids in the channel upon removal of the lipid. Given our recent discovery of a role for the lipid membrane in communicating between distant parts of the channel, we now plan to crystallize KcsA in bicelles that mimic a lipid bilayer. We expect this to 'rigidify' the channel so that we can obtain higher resolution structures. Ultimately, we will compare the structure of channels in detergent (all previously determined structures) to those in a lipid membrane to determine which parts of the channel sense the lipid molecules.

JUN LOU, C-1716, Rice University. DEVELOPMENT OF NANOMATERIALS FOR LOW COST SOLAR ENERGY HARVESTING.

In this grant year, we have made very good progress in developing carbon nanomaterials enabled DSCs. The cathode used in most DSCs is fluorine-doped tin oxide glass coated with a Pt film, which is both expensive and brittle and therefore limits the flexibility and large-scale implementation of this promising technology. We showed that flexible, seamlessly covalently bonded, three-dimensional vertically aligned few-walled carbon nanotubes (VAFWCNTs)/graphene on metal foil can act as a novel cathode free from transparent conducting oxide and Pt for application in DSCs. This cathode has a lower charge transfer resistance and lower contact resistance between the catalyst and the substrate than the conventional combination in a brittle Pt/fluorine-doped tin oxide cathode. The covalently bonded graphene and VAFWCNTs ensure excellent electron transport through the electrode and the large surface area of the hybrid carbon materials rivals the catalytic capability of the Pt analogue. DSCs utilizing this flexible VAFWCNTs/graphene hybrid cathode outperformed the Pt-based cells in both rigid (8.2% vs. 6.4%) and flexible (3.9% vs. 3.4%) assemblies. The VAFWCNTs/graphene on metal foil combination is a novel, inexpensive, high-performance, flexible cathode for application in solar cells. In another work, metal grids covered by graphene were used as transparent conductive electrodes in DSCs. Compared to the control group, in which the platinum grids were used as a transparent conductive layer; the efficiency of DSCs with graphene was more than two times better. To our knowledge, it is the most efficient dye sensitized solar cell to use a graphene-based transparent conductive electrode without a conductive oxide support such as fluorine-doped tin oxide or indium-doped tin oxide. The DSCs prepared by 150 °C as the low temperature processes, which are essential for fabricating flexible DSCs, were fabricated using a hybrid graphene on Ni grids transparent conductive electrode. The mechanical properties of the flexible hybrid transparent electrode are better than the oxide-based transparent conductive electrode in both bending and stretching tests. Therefore, the long-term stability of the flexible DSCs could be enhanced by using this new transparent conductive layer.

CARL J. LOVELY, Y-1362, The University of Texas at Arlington. TOTAL SYNTHESIS OF IMIDAZOLE-CONTAINING NATURAL PRODUCTS.

We have continued to focus our effort on moving several total synthesis projects forward, including making significant progress towards axinellamine A (5) and spirocalcaridine A (13). In the former case, we used chemistry developed in the previous year, specifically silyl substituted dienes, in an intramolecular Diels-Alder (IMDA) reaction of enyne 1 to deliver benzimidazole 2. Elaboration of this adduct through a four step sequence to the tetrasubstituted tetra hydrobenzimidazole 3 sets the stage for an oxidative rearrangement which provides the core spirocyclic framework 4 found in axinellamine A (5) and related family members. Current efforts are directed towards its elaboration to 5. In a second project, towards the Leucetta alkaloid, spirocalcaridine A (13) we have explored a tandem oxidative-dearomatizing spirocyclization/nucleophilic capture of propargyl guanidine 6. This sequence delivered two products 7 and 8, each of which was characterized by X-ray crystallography; unfortunately, the desired compound 8 was the minor product. In order to address this issue, we have designed a substrate 11 to invert the order of reactions, i.e., nucleophilic capture/oxidative-dearomatizing spirocyclization. Currently, we have the S-methyl isothiourea 10 in hand and require an additional two steps to acquire the requisite substrate. Exploration of the oxidation chemistry of 11 will then be undertaken.

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VASSILIY LUBCHENKO, E-1765, University of Houston. PREDICTING THE STRUCTURE OF COMPLEX INORGANIC SOLIDS. 1. We have established a validity of effective descriptions of solids, both crystalline and glassy, in which the electrons are treated implicitly. The descriptions are quantitative sufficiently close to displacive transitions; parametrization using laws of corresponding states can be established. We have established the roles of steric and Coulomb repulsions vs. cohesive binding forces, including sp-mixing, in driving those displacive transitions. 2. We have developed an effective theory of interactions in solids in which detailed interactions are treated in a coarse-grained fashion via measurable elastic constants. We have established that such treatments are valid even in structurally degenerate solids, in which the vibrational ground state had been deemed to be poorly defined. We calculate the effective elastic constants in such a degenerate solid based on local elastic constants that can be determined with modest computational effort. 3. We have calculated relaxation barriers in glassy liquids by establishing a direct connection between the barrier values and the elastic constants together with the multiplicity of distinct free energy minima. The elastic constants link the barrier to molecular interactions, while the multiplicity is determined by the fusion entropy. These results allow one to predict the relaxation rates and the glass transition temperature in glassy liquids from scratch. 4. We have worked out the theory of nucleation in fluid mixtures, in the presence of chemical conversion between the components. We have shown that a radically novel type of mesoscopic aggregate can exist in such fluids that represent inclusions of a metastable phase, a situation that had not been anticipated by established views on phase equilibria and phase ordering.

5. We are developing many body potentials that optimize the kinetic accessibility of the crystal state.

ROBERT R. LUCCHESE, A-1020, Texas A&M University. REACTION DYNAMICS PROBED BY MOLECULAR-FRAME PHOTOIONIZATION. The connection between vibrational motion and photoionization in acrolein and SF6 has been investigated by the computation of the geometry dependence of the photoionization cross sections. In molecular photoionization, if the photoionization cross section is only weakly dependent on geometry, then the Franck-Condon approximation, which ignores all geometry dependence of the cross section, is very accurate. Within the Franck-Condon approximation the ratio between the cross section for the production of two different vibrational states of the same ionic electronic state is independent of photon energy. Then the deviation of this branching ratio from a constant value with respect to changing photon energy can be directly related to the sensitivity of the cross sections to geometry. In the photoionization of acrolein leading to the ground state of the ion, we have shown that the variations of the experimental branching ratios at low photon energies for the excitation of vinyl C-C stretching mode can be attributed to two low lying σ* shape resonances localized on the backbone of the acrolein molecule. In the photoionization of SF6, leading to the A 2T1u state of SF6

+, there is a narrow shape resonance in the eg

continuum when the molecule is in its equilibrium geometry. When the symmetric S-F stretching mode is considered, the resonance shifts in energy leading to some broadening in the final vibrationally averaged cross section. However when an asymmetric S-F stretching mode is considered, the resonant states acquire different energies. When the vibrational averaging is performed with this vibrational motion, the combined resonance peak is significantly broadened and the peak cross section is reduced. These vibrational effects then lead to better agreement with observed photoionization cross sections.

LAWRENCE LUM, I-1665, The University of Texas Southwestern Medical Center. MODULATION OF CANONICAL Wnt PATHWAY ACTIVITY USING SMALL MOLECULES.

In the last funding period, we have: a) demonstrated a conserved role for palmitoleoylation of Wnt molecules across metazoans using an in vitro Wnt acylation assay thereby implicating an essential role for a single monounsaturated fatty acid (MUFA) in coordinated cell fate decision-making, b) identified three chemical strategies for engaging Tnks enzymes with one of these representing a novel approach for disabling a subset of PARR family members, C) completed studies that establish a utility for suppressing Wnt signaling for promoting heart regeneration using next-generation IWR and IWP compounds, and d) achieved a mechanistic account of how Wnt signaling which is presumably not essential for adult hematopoiesis is essential to leukemic stem cell (LSC) self-renewal in acute myelocytic leukemia (AML). Given the absence of structural insights regarding how IWP specificity is achieved, we established a system that enabled us to monitor the activity of IWPs against Porcn from various species expressed in murine cells lacking Porcn and using a mammalian Wnt as a universal substrate in order to delineate determinants that confer drug responsiveness (result a). Our findings suggest drug specificity is coupled with the ability of Porcn selectivity for palm itoleoyl-CoA as a fatty acyl donor. Result b is discussed in a published manuscript and provisional patent. As part of our effort to leverage our novel chemical probes to evaluate the role of Wnt signaling in regeneration (results c,d), we have collaborated with Eric Olson's team to study the effects of Wnt signaling disruption on cardiac regeneration following myocardial infarction. Our initial observations using a next generation Porcn inhibitor revealed a nearly two-fold improvement in cardiac function after coronary artery restriction in mice. We are pursuing the mechanistic basis for this interesting observation.

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JODIE L. LUTKENHAUS, A-1766, Texas A&M University. DISCOVERING THE RICH ELECTROCHEMISTRY OF NITROXIDE RADICAL-MODIFIED CONJUGATED POLYMERS.

This year's objective is not trivial since prior literature is scant and the nitroxide radical tends to interfere in polymerization. To date, we have successfully identified a reliable monomer synthesis and polymerization approach that has so far yielded polythiophenes with pendant nitroxide radicals separated by 4, 6, and 8 carbon spacers. By first lithiation of 3-bromothiophene with n-butyl lithium in hexanes, followed by a sequent selective reaction with an alkane dibromide, we were able to obtain the bromine terminated 3-alkylthiophene, which then undergoes an SN2 reaction with 4-hydroxy TEMPO sodium salt to give rise to the desired monomers. Electropolymerization in boron trifluoride diethyl etherate at a produces the final polymer, poly(4-(3-thienylalkyloxy)-2,2,6,6-tetramethylpiperidin-1-yloxy) (P3TAT). A paper on the synthesis and physicochemical properties of this polymer series is in preparation. Having successfully synthesized these polymers, we will next turn toward elucidating their electrochemistry and electronic properties in the coming year. We have already initiated basic electroctrochemical investigations on P3TBT (B=butyl) in 0.1 M tetrabutylammonium hexafluorophosphate in acetonitrile. A reduction potential of 0.246 V vs. ferrocene/ferrocenium is evident. This result indicates that the polymer is redox active, and the location of the peak suggests that the nitroxide radical dominates the redox reaction over the polythiophene's backbone. UV-Vis of an as-made film rinsed with dichloromethane shows a broad peak centered at 421 nm, which arises primarily from the poly(3-butylthiophene)'s backbone. This preliminary data shows that these polymers will provide a rich area of future study, especially in terms of electrochemical and electronic properties as a function of doping (or oxidation) level.

IGOR LYUKSYUTOV, A-1688, Texas A&M University. CHEMICAL DYNAMICS OF COLD/ULTRACOLD MOLECULES AND ATOMIC HYDROGEN. We have continued to work on the merged-beam approach for cold chemical reactions. In this approach only relative beam velocity needs to be small. This allows to strongly increasing the beams density, thus avoiding the main problem in experiments with cold chemical reactions. This work includes following directions: 1) We have continued to work on improving rotating source to generate beams of molecules and atoms with controlled speed, intensity and velocity distribution. We have studied intensity and velocity distribution of beams of Kr and Xe as a function of the gas pressure and rotation source speed to find best beam parameters for low energy scattering experiments and cold chemical reactions. 2) We have systematically studied the steps for CVD graphene sensors fabrication including Dirac point shift under the influence of adsorbed gases.

3) We have continued to fabricate and study magnetic properties of the novel magnetic nanostructures with one and two-dimensional periodicities for manipulating and trapping molecular beams.

JIANPENG MA, Q-1512, Baylor College of Medicine. BIOCHEMICAL STUDY OF THE FUSOGENIC CONFORMATIONAL TRANSITION OF INFLUENZA HEMAGGLUTHININ. Influenza virus HA, a homotrimeric glycoprotein crucial for membrane fusion, undergoes a large-scale structural rearrangement during viral invasion. X-ray crystallography has shown that the pre- and post-fusion configurations of HA have disparate secondary, tertiary, and quaternary structures, where some regions are displaced by more than 100 Å. However, critical questions such as how the transition of this scale even takes place and what the driving forces are remains poorly addressed. In the maturation process of HA, a cleavage occurs on the polypeptide chain to give rise to HA1 and HA2 that are covalently linked by disulfide bonds. The cleavage frees up the fusion peptide at the N-terminus of HA2, which is buried in a negatively charged pocket formed by the conserved residues His17 on HA1 and Asp109 and Asp112 on HA2. It is speculated that at membrane fusion pH (pH~5), the interactions between the N-terminus of HA2

and its binding pocket may become repulsive, thus driving the release of the fusion peptide and initiating the conformational change of HA. In the past year, we performed all-atom molecular dynamics simulation in water to study the pH-dependent behavior of the initial dissociation process of the fusion peptide. We are currently analyzing these simulation results for their biological implications.

ALLAN H. MACDONALD, F-1473, The University of Texas at Austin. ELECTRONIC PROPERTIES OF GRAPHENE. My Welch grant supports theoretical research that is directed toward advancing understanding of the electronic properties of graphene sheets and other two-dimensional materials, and ferromagnetic and antiferromagnetic metals and insulators. I continue to work on the fundamental properties of atomically two-dimensional graphene and of two-dimensional electron layers at oxide surfaces and interfaces. An important element of the physical properties of two-dimensional materials is related to the appearance of moire patterns when two-dimensional materials with different orientations or with different lattice constants are overlaid. My emphasis on novel phenomena related to spin-orbit coupling in magnetically ordered metals and insulators, whether ferromagnets, antiferromagnets or materials with more complex magnetic structures, is a growing part of my research effort. I have been focusing more of my attention in this area in recent years and expect this focus to be even more fully reflected in my publication record during the present year. A new topic that has been added to my Welch program in the past couple of years is the study of topological matter, including topological insulators and topological superconductors. Topological superconductors are interesting in part because they support exotic excitations known as Majoranas. In a topological superconductor, Majorana particles appear as isolated excitations with non-Abelian statistics – that is to say that when one Majorana particle rotates around another to return to the same physical situation the quantum wavefunction of the system is non-trivially changed. I continue to work with Welch support on superconductivity, bilayer-exciton condensation, and novel phenomena in magnetic systems. My goal is to discover and elucidate phenomena that are both fundamental from a theoretical point of view and have to potential to yield new technology.

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FREDERICK M. MACDONNELL, Y-1301, The University of Texas at Arlington. PROTON-COUPLED ELECTRON TRANSFER MECHANISMS OF DNA CLEAVAGE BY PHOTOEXCITED AND GROUND-STATE RUTHENIUM POLYPYRIDYL COMPLEXES. We have previously demonstrated that the two Ru(II) complexes, [(phen)2RuII(tatpp)RuII(phen)2]4+ (P4+) are good inhibitors of tumor growth in vivo in a mouse model and cut DNA under hypoxic conditions in vitro. Past years data have established that H-atom abstraction from the deoxyribose unit of DNA is induced by the monoreduced form of the complexes. In this report, we have begun to explore the mechanism by which P4+ induces apoptosis in malignant cultured human cell lines in order to establish if the DNA cleavage process is active in vivo. Ruthenium polypyridyl complexes (RPCs) similar in structure to P4+ but lacking the bioreducible tatpp ligand do not cleave DNA. These RPCs are cytotoxic at concentrations from 1 to 100 µM (IC50) and appear to function via depolarization of the mitochondrial potential, as evidenced by confocal fluorescent microscopy techniques. P4+ also has some basal level of mitochondrial poisoning but generally is more cytotoxic (1-10 µM IC50) than the other RPCs and more selective for malignant cells. For example, the IC50 for P4+ on non-malignant HUVEC and HAVSMC cell lines is ~100 µM, whereas the other non-redox active RPCs are equitoxic towards malignant and non-malignant cell lines. A combination of biochemical and chemical methods, including confocal fluorescent microscopy, cell fractionation and Ru content determination by ICP-MS, DNA fragmentation studies (Comet analysis), and assays for apoptosis are being used to determine the site of chemical action for P4+ in cells. If we can demonstrate that DNA cleavage is the event which initiates apoptosis, we can demonstrate that this unusual proton-coupled electron transfer reaction between DNA and P4+

is functional in vivo.

JOHN B. MACMILLAN, I-1689, The University of Texas Southwestern Medical Center. NEW METHODOLOGY FOR THE DETERMINATION OF ABSOLUTE STEROCHEMISTRY. The ammosamides are a family of NPs isolated from Streptomyces variabilis strain SNA-020 and were found to have modest cytotoxicity. We have previously demonstrated that a non-enzymatic nucleophilic addition of amines to an N-methyl iminium ion (Figure 1). We have utilized this reactive precursor to study the range of nucleophiles that may be compatible for use in our fermentation media for our NMR-based screening approach. We have found a series of N-, S-, P- and C-based nucleophiles that we can see incorporate into the ammosamide scaffold. Based on these findings we carried out a pilot screen of 10 microbial cultures with 5 nucleophiles that contained either 19F, 13C or 15N as the NMR active label to look for non-enzymatic incorporation, resulting in four new natural products. Through our biological screening efforts, we identified a natural product fraction that had potent (IC50

= 120 nM) cytotoxicity to a subset of non-small cell lung cancer cell lines. Analysis of the fraction led to the identification of the dimeric molecule bohemamine E. Further investigation of the biosynthetic origins of bohemamine E revealed it is generated from a non-enzymatic reaction between bohemamine B and formaldehyde. We have utilized this reactivity to synthesize a small bohemamine dimer library.

DMITRII E. MAKAROV, F-1514, The University of Texas at Austin. THEORY AND SIMULATIONS OF FAST SINGLE-MOLECULE DYNAMICS. 1. A method has been developed allowing finding the pathways and barriers of mechanochemical transformations without having to search for transition-state saddles. The method utilizes the transition-state-following approach developed by our group earlier, where evolution of a saddle or a minimum on a force-deformed potential energy surface is followed numerically as the mechanical force acting on a molecule is changed. This approach is combined with catastrophe theory considerations, allowing one to construct analytical solutions to the evolution of the saddles and minima in the vicinity of mechanical instabilities or catastrophes and to ultimately deduce the location of a saddle, in an entirely deterministic fashion, from that of a nearby minimum. The method enables one to find the weakest molecular bonds that are ruptured first in response to mechanical stress, to explore mechanochemical pathways that do not exist in the absence of a force, and to carry out directed saddle-point searches that target specific reaction mechanisms.

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2. The group focused on a major issue in single-molecule force spectroscopy: the effect of the attachment of the molecule of interest to a force probe (such as a bead in magnetic or optical tweezers or AFM tip/cantilever assembly in AFM studies) on the observed molecular dynamics. Given the large size of typical force probes, the reported diffusion coefficients along molecular reaction coordinates often contain large contributions from the hydrodynamic drag on the instrument itself, sometimes resulting in many orders of magnitude discrepancies with the intrinsic molecular properties. An analytic theory was developed allowing deconvolution of instrumental effects from the measured molecular dynamics and estimation of intrinsic dynamic properties of the molecules of interest. This theory was extensively tested and validated against computer simulations of RNA hairpins coupled to a force probe via DNA handles and efforts to apply this theory to magnetic tweezers measurements of protein unfolding are currently underway in collaboration with experimentalists.

3. Coarse-grained and fully atomistic simulations of model polypeptides were used to develop an analytic theory interpolating between the Kuhn barrier friction regime and the Rouse/Zimm limit and to investigate the connection between dihedral rotations and global polypeptide chain dynamics, as observed in single-molecule FRET studies.

DAVID J. MANGELSDORF, I-1275, The University of Texas Southwestern Medical Center. LIGAND BINDING PROPERTIES OF NEMATODE ORPHAN NUCLEAR RECEPTORS.

For Project 1 we have been investigating the role of the nuclear receptor DAF-12 in the life-cycle of nematodes. In the free-living nematode, C. elegans, we found that the DAF-12 endocrine system governs expression of a gene network that mobilizes and converts fat into energy that the worm uses to drive reproductive development. Notably, this pathway is conserved in the human parasite, Strongyloides stercoralis, and pharmacologic inhibition of the pathway blocks reproduction. These findings have revealed a key mechanistic insight into how nematodes adapt to different environments by coordinately regulating energy metabolism and growth, and they suggest a potential new strategy for treating parasites, which we are avidly pursuing. In Project Two, we previously proposed that FGF15 is a postprandial hormone that signals from intestine to liver to regulate bile acid and carbohydrate metabolism in mammals. However, detecting FGF15 in blood using conventional techniques has not been possible. Together with Hamid Mirzaei at UT Southwestern we developed a sensitive assay called stable isotope standards and capture by anti-peptide antibodies (SISCAPA) that combines immuno-enrichment with selected reaction monitoring mass spectrometry (SRM). Using this assay, we found that FGF15 circulates at concentrations that activate its hepatic receptor and that FGF15 does so in a bile acid- and circadian rhythm-dependent manner. Consistent with our proposed endocrine action of FGF15 in liver, mice lacking hepatocyte expression of the obligate FGF15 co-receptor, β-Klotho, have increased bile acid synthesis and reduced glycogen storage despite having supraphysiological plasma FGF15 concentrations. Collectively, these data demonstrate that FGF15 functions as a hormone and highlights the utility of SISCAPA-SRM as a sensitive assay for detecting low-abundance proteins in plasma.

ARUMUGAM MANTHIRAM, F-1254, The University of Texas at Austin. SYNTHESIS AND PROPERTIES OF TRANSITION METAL OXIDES WITH UNUSUAL VALENCE STATES. In continuation of our work on the mixed ionic-electronic conducting oxides belonging to the Swedenborgite-type RBaCo4O7+δ (R = Y, In, and Ca) family, we have focused on the substitution of Ga3+ for Co2+/3+ in RBaCo4-xGaO7+δ to obtain good phase/chemical stability while keeping the thermal expansion coefficient (TEC) low (7.5 – 9.5 × 10-6 K-1) to be compatible with that of the electrolytes employed in solid oxide fuel cells (SOFC). We find the phase stability at the SOFC operating temperatures of 500 – 800 °C increases with increasing Ga content up to x = 0.5 with R = Y0.5In0.5, while still maintaining a high electrical conductivity of ~ 5 S cm-1 above 600 °C and offering good oxygen reduction reaction (ORR) activity in SOFC. Also, the oxygen storage capacity of these samples at low temperatures increases with increasing Y or Co content. We have established the sensitivity and intricacies of various cationic substitutions on the first charge-discharge cycle of the lithium-rich layered oxide cathodes Li[Li0.2Mn0.4Co0.4-xMx]O2 (M = Cr, Fe, and Ni) in lithium-ion cells. For instance, Fe substitution for Co dramatically decreases the reversible capacity due to the decreased metal-oxygen bond covalence, while Cr substitution for Co increases the capacity due to the multi-electron redox reaction involving the oxidation of Cr 3+ to Cr6+. On the other hand, the substitution of Ru4+ for Mn4+ in Li[Li02Mn0.6-xRuxNi0.2]O2 causes a decrease in cell voltage due to the shifts in the relative positions of the Ru4+/5+:4d and O2-:2p bands and the splitting of the Ru4+:t2g band into bonding/antibonding orbitals by the formation of Ru-Ru dimers. We have demonstrated that nanobean SnO2-embedded TiO2

hollow submicrospheres as a scattering layer in dye-sensitized solar cells (DSSC) promote simultaneously dye absorption, light harvesting, and electron transport, resulting in a significant improvement in conversion efficiency. We have also shown that the low-cost, carbonized egg-shell membranes exhibit conversion efficiency comparable to that of expensive Pt counter electrodes in DSSC. With a catalyst-selective strategy employing inexpensive electrocatalysts, we have developed a membraneless alkaline direct formate fuel cell concept, which avoids the necessity of practically unavailable alkaline anion-exchange membranes and overcomes the scalability limitations of traditional membraneless fuel cells.

EDWARD M. MARCOTTE, F-1515, The University of Texas at Austin. A MASS-SPECTROMETRIC-BASED MAP OF UNIVERSALLY-SHARED ANIMAL PROTEIN COMPLEXES. We have now completed a draft map defining the core set of dominant, stable multiprotein complexes shared across the animal kingdom, and in the process, performed the deepest characterization of animal proteomes on record. With Welch funding (and collaborator Andrew Emili, Toronto), we previously developed a strategy based on deep biochemical fractionation of cells or tissues, analyzing each fraction by tandem mass spectrometry to identify reproducibly co-purifying (hence, likely interacting) proteins. Our initial efforts on the human proteome (published in Cell, 2012) surveyed ~5,500 proteins across ~2,000 fractions.

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For the current project, we analyzed >6,000 biochemical fractions from diverse cell, tissue, and whole animal samples from human, mouse, fly, frog, sea urchin, sea anemone, the nematode C. elegans, and, as an phylogenetic outgroup, the slime mold Dictystelium, These data span ~13,000 proteins (each shared evolutionarily between humans and other animals) across >6,000 native biochemical fractions, encompassing >70 million protein abundance measurements. Using automated analyses of our thousands of tandem mass spectrometry datasets on Texas Advanced Computing Center supercomputers, we derived a map of nearly 1,000 protein complexes shared across the animal kingdom, defining the biochemical "wiring diagrams" underlying most animal cells. Our large-scale approach to biochemical fractionation revealed entirely new, uncharacterized protein complexes. One in particular worth noting (which we named the "Commander" complex) is a 500 kDa, 15 subunit protein complex that we showed was required for proper animal head, eye, and brain development, and whose failures likely underpin a rare type of human congenital intellectual disabilities. This work is in press at Nature.

PAUL MARSHALL, B-1174, University of North Texas. KINETIC AND PRODUCT STUDIES OF COMPLEX-FORMING REACTIONS IN THE GAS-PHASE. Following 266 nm pulsed photolysis of KCl vapor in the presence of O2/N2 mixtures at 1 atm, the concentration of K atoms was monitored via time-resolved laser absorption at 766.5 nm over ca. 750-1300 K. At the lower temperatures single exponential decays of [K] yielded the third-order rate constant for addition, kRI, while at higher temperatures equilibration was observed in the form of double exponential decays of [K], which yielded both kRI and the equilibrium constant for KO2 formation. km can be summarized as 1.07 × 10-30 (T/1000 K)-0.733 cm6 molecule-2 s-1. A van't Hoff analysis constrained to fit the computed ∆S298 yields a K-O2 bond dissociation enthalpy of 184.2 ± 4.0 kJ mol-1 at 298 K and ∆ fH298(KO2) = -95.2 ± 4.1 kJ mol-1. The corresponding D0 is 181.5 ± 4.0 kJ mol-1. This value compares well with a CCSD(T) extrapolation to the complete basis set limit, with all electrons correlated, of 177.9 kJ mol-1. Relative rate measurements have been made using continuous UV photolysis of mixtures of Cl2

and two reactants, acetone and 1,2 dichloroethane, coupled with monitoring of reactant concentrations via FT-IR spectroscopy. Initial results are in accord with literature data.

ANGEL A. MARTI-ARBONA, C-1743, Rice University. RUTHENIUM(II) PHOTOLUMINESCENT PROBES FOR SENSING AMYLOID-B OLIGOMERS IN REAL-TIME. Inspired in our previous Welch supported research (JACS 2011, 133, 11121; JACS 2012 134, 20776; JACS 2013 135, 10810) on ruthenium complexes for sensing amyloid-β aggregation, we discovered during this year of research that the rhenium complex [Re(CO)3(dppz)(py)]+ (dppz = dipyrido[3,2-a:2',3'-c]phenazine); Py = pyridine) display unconventional "light switching" properties when interacting with amyloid-β aggregates. Our studies indicate that [Re(CO)3(dppz)(py)]+ displays minimal photoluminescence in aqueous solution or in the presence of monomeric Aβ, however presents an increase in photoluminescence in the presence of fibrillar Aβ of 9.4 fold. Interestingly a second light-switching effect is seen after light irradiation with a photoluminescence increase of 100%. This second light switching is unprecedented and not seen in the previously investigated [Ru(bpy)2(dppz)]2+. We believe this second light-switching process is related to protein oxidation, which could inhibit quenching of [Re(CO)3(dppz)(py)]+ by some amino acids. HPLC/MS studies confirm that upon illumination, a large proportion of Aβ peptides present an increase in mass, some of which are consistent with oxygen addition. We also found a dissociation constant of 2.8 ± 0.6 µM for the interaction of [Re(CO)3(dppz)(py)]+ with Aβ, with a binding stoichiometry of 2.8 Aβ peptides per every [Re(CO)3(dppz)(py)]+ derived from Job plots. The dual-light switching behavior of [Re(CO)3(dppz)(py)]+ presents a variety of advantages, among them it allows monitor Aβ aggregation in real-time with improved sensitivity. This manuscript will be submitted very soon for publication.

We have also developed iridium probes for detecting histidine. These probes present long photoluminescence lifetimes. We found that the lifetime of the complex bound to the free histidine is 5 times shorter that bound to histidine containing proteins. This has allowed us to develop a methodology to quantify free histidine even in the presence of histidine containing proteins. When the iridium probe is added to a solution containing free histidine and proteins, the resulting luminescence decay contains components that belong to the protein and the free histidine. Deconvoluting the time-decay into the different exponential components allows to separate the contribution of free histidine.

CALEB D. MARTIN, AA-1846, Baylor University. NEW POWERFUL LEWIS ACIDS AS METAL-FREE CATALYSTS. In the preparation of new boron Lewis acids, we have been targeting species with T-shaped geometries. This far we have been able to prepare a borane featuring a tridentate ligand that bends the angle significantly, specifically to 152 degrees. The ligand has N,N,N-chelation that diminishes the Lewis acidity, and current efforts are focused on enhancing this property.

With regards to exploring the reactivity of highly Lewis acidic boron compounds, we have shown that pentaphenylborole is an effective reagent for the synthesis of 6 and 7-membered boron heterocycles. We have published two papers on the reactivity with azides and 1,2-dipolar molecules. We are currently addressing revisions for a third paper on the reactivity with unsaturated C-N substrates and have just submitted a fourth.

STEPHEN F. MARTIN, F-0652, The University of Texas at Austin. SYNTHESIS OF BIOLOGICALLY RELEVANT MOLECULES. A number of important advances in synthesis and chemical biology were made. We finished a concise synthesis of the aglycone of the anticancer agent IB-00208, and we completed the construction of the highly substituted hexacyclic xanthone core of the anticancer antibiotic citreamicin η. We also made significant advances toward the synthesis of the sesquiterpene jiadifenolide, which promotes neurite outgrowth, and some novel transition metal-catalyzed reactions are being developed. Several compounds related to intermediates in our synthesis of actinophyllic acid were prepared that rapidly and efficiently kill cancer cells by inducing endocyclic reticulum stress.

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Studies were performed to identify more potent compounds, to probe the mechanism of action, and to establish efficacy. Indeed, one compound is a powerful suppressor of tumor growth in a mouse model of metastatic breast cancer. We continue to develop our modular approach to generating diverse nitrogen heterocycles that may be quickly transformed into novel compounds having an array of biological activities. In collaborations with cancer biologists and neurobiologists, compounds having potential for treating cancer, pain, alcohol withdrawal, and Alzheimer's disease were identified, and studies to establish the utility of these compounds were initiated. We continued studies to probe how changes in the structures of small molecules affect energetics, structure, and dynamics in protein-ligand associations, especially those involving the Grb2 SH2 domain and hepatitis C viral protease, but we also initiated a study of inhibitors of the methionyl-tRNA synthetase of T. brucei, the parasite that causes African sleeping sickness.

ANDREAS MATOUSCHEK, F-1817, The University of Texas at Austin. STRUCTURE AND FUNCTION OF A NANO-SCALE BIOLOGICAL MACHINE. 1) We were able to synthesize and characterize polyubiquitin chains consisting of 2 to 8 ubiquitin moieties linked through Lysine 48 or 63. In collaboration with Professor J. Brodbelt and her laboratory, we characterized these chains using a new mass spectrometry approach developed by the Brodbelt lab. We published the method in Analytical Chemistry. We are now adapting methods to make polyubiquitin chains linked through Lysine 11. 2) We were able to develop a method to attached the Lysine 48-linked polyubiquitin chains as well as the Lysine 63-linked polyubiquitin chains to fluorescent proteasome substrates. This was an important breakthrough we struggled with for more than a year. 3) We have adapted proteasome purification methods to allow us to purify proteasome complexes from yeast in which specific ubiquitin receptors have been attenuated by mutations. Three proteasome subunits are known to bind ubiquitin or ubiquitin-like domains Rpn1, Rpn10, and Rpn13. We are able to make and purify proteasome complexes in which any one, any combinations of two, or all three receptors are attenuated.

4) We have begun to use the kinetic proteasome degradation assays developed over a previous funding period with the defined proteasome substrates, unattached ubiquitin chains, and defined proteasome particles to dissect precisely how proteasome substrates are recognized by the proteasome. Over the next funding period we hope to obtain quantitative information on the interaction of each of the ubiquitin receptors with the different poly-ubiquitin chains to reveal how the proteasome deciphers the ubiquitin code.

SEIICHI P.T. MATSUDA, C-1323, Rice University. TERPENE BIOSYNTHESIS. We completed two projects this year that illuminate why nature generates such a diversity of natural products. We investigated a wide variety of plants to look for the unusual triterpene alcohols γ-amyrin and isoursenol. These compounds are almost never reported, but whether they are catalytically inaccessible or not advantageous to generate was unknown. We discovered that these "rare" compounds are actually nearly ubiquitous. γ-Amyrin and isoursenol are so easily generated that they are frequently byproducts of enzymes that have undergone selective pressure to make other structures. The cationic rearrangements that generate oxidosqualene cyclase products are fundamentally prone to generate diversity, and they readily form γ-amyrin and isoursenol. The likely reason these compounds are infrequently characterized is evolutionary rather than catalytic; plants seem to not find these compounds to be useful.

The extraordinary control that lanosterol synthase exerts on cation rearrangement is well-known. It generates four rings and seven stereocenters in constructing the sterol nucleus. No minor lanosterol synthase products have been described. We recently identified twelve distinct lanosterol synthase minor products, which illuminate numerous aspects of the catalytic mechanism. We establish that energetic barriers to these minor structures are in the range of 4-5 kcal, high enough to minimize biological impact of minor products and substantially higher than are normally seen in cation rearrangement.

JEREMY A. MAY, E-1744, University of Houston. THE TOTAL SYNTHESIS OF BIOACTIVE NATURAL PRODUCTS VIA NOVEL STRATEGIES.

We have shown that a cascade involving hydrazone decomposition, dediazotization, cyclopropenation, carbene generation, and C-H bond insertion can be initiated using NaOSiMe3. Hydrazone conversion to a diazo group by NaOSiMe3 has not been previously reported. A large range of bridged, caged, and fused polycyclic systems relevant to synthesis have been presented, with variations in ring size and substitution patterns. A ring-fused cyclopropene has been isolated for the first time in a carbene/alkyne cascade and shown to be a competent mechanistic intermediate in the cascade reaction. A model system for the synthesis of Paihinine A is available via this technology (submitted to J. Am. Chem. Soc. as a communication). A nitrene-initiated carbene cascade has also been developed that uses a reactive nitrogen species to initiate a cascade reaction that terminates in C-C bond formation via C-H bond insertion. A report of this work is in preparation. The diol-catalyzed enantioselective conjugate addition of boronic acids and boronate esters has seen significant development in the last decade. However, no experimental mechanistic studies related to this transformation had been reported to date. We have performed Hammet plot-based analysis of reaction rates with aryl substitution both at the carbonyl and at the olefin of an enone electrophile. The resulting trends indicate that boronate binding is not rate determining, indicating that C-C bond formation is the likely rate limiting step (Tetrahedron Lett. 2015, 56, 3337).

Bis-heteroaryl or bis-aryl stereocenters were formed via an organocatalytic enantioselective conjugate addition using the respective trifluoroborate salts as nucleophiles. Control studies suggested that fluoride dissociation is necessary in the anhydrous conditions. This strategy is applicable to the synthesis of discoipyrrole D, an inhibitor of BR5 fibroblast (non small cell lung cancer) migration (Angew. Chem Int. Ed. 2015, accepted for publication).

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A homoconjugate addition has been developed that uses a cyclopropyl ketone in lieu of an α,β-unsaturation to provid γ-substituted products. A report of this work is in preparation.

A synthesis of flexinine, a natural product with selective anticancer activity, has been initiated. Progress to date is the incorporation of all of the carbons found in the target. Two additional intramolecular C-C bonds and installation of key oxygenation are needed to complete the synthesis. The target will be tested in collaboration with MD Anderson.

JENNIFER A. MAYNARD, F-1767, The University of Texas at Austin. CONTROL OF PROTEIN FOLDING QUALITY: PORTABLE SEQUENCE DETERMINANTS OF ANTIBODY STABILITY.

We have developed a novel directed evolution strategy to improve global antibody Fab stability. A Fab-phage display vector was constructed and the VH domain targeted for mutagenesis by error-prone PCR. To enrich for thermoresistant clones, the resulting phage library was transiently heated, followed by selection for binding to an anti-light chain constant domain antibody. Five unique variants were identified, each possessing one to three amino acid substitutions. Each engineered Fab possessed higher E. coli expression yield, a 2-3°C increase in apparent melting temperature and improved aggregation resistance upon heating at high concentration. Select mutations were combined and shown to confer additive improvements to these biophysical characteristics. Finally, the wild-type and most stable triple variant Fab variant were converted into a human IgG1 and expressed in mammalian cells. Both expression level and aggregation resistance were similarly improved in the engineered IgG1. Analysis of the wild-type Fab crystal structure provided a structural rationale for the selected residues changes. We applied a similar approach to another protein, adenylate cyclase toxin with a novel protein fold and only 17% homology to the closet known structure, to better understand this protein and ideally crystallize it to determine its structure.

KEVIN MCBRIDE, G-1847, The University of Texas M. D. Anderson Cancer Center. SMALL MOLECULE INHIBITORS OF EPIGENETIC EFFECTOR PROTEINS.

In collaboration with the Frye Laboratory at The University of North Carolina, improved probes for the methyl-lysine binding tudor domain of 53BP1 were synthesized and analyzed in vitro. An improved candidate over previous probes, UNC2170 was identified and selected for further analysis. The McBride Lab analyzed in vivo activity. We specifically found that this compound functions as an antagonist in cells by suppressing immunoglobulin class switch recombination (a process dependent on 53BP1 activity). The McBride Lab also developed an assay to detect 53BP1 chromatin association through methyl-lysine binding. Using this assay the McBride Lab found that UNC2170 could cause release of 53BP1 from chromatin isolated from cells. These results demonstrate that UNC2170 is a functionally active, fragment-like ligand for 53BP1. Some of these results were recently published. The McBride Lab continues to characterize the in vivo biologic effects of this compound as well as analyzing other candidates.

OGNJEN Š. MILJANIĆ, E-1768, University of Houston. CONJUGATED BENZOBISOXAZOLE CRUCIFORMS AS FLUORESCENT SENSORS IN SOLUTION AND SOLID STATE. 1. We have synthesized and exhaustively characterized first examples of cross-conjugated benzobisimidazole "cruciform" fluorophores. These amphoteric species are capable of responding to both protonation and deprotonation with a pronounced optical response. 2. Significant advances have been made in the supramolecular chemistry of the shape-persistent arylene ethynylene macrocycles (AEMs). Specifically, we have shown that (a) these species can be coordinated to transition metals to yield mesoporous solids, and that (b) they are capable of encapsulating small fluoroarenes in their central cavities. 3. Using extensively fluorinated aromatic pyrazoles, we have created porous and highly robust molecular crystals. These systems are capable of binding fluorocarbons to the tune of up to 225% by weight, and can be used to qualify and quantify that binding through changes in powder X-ray diffraction pattern and UV/Vis absorption. 4. We have developed a one-step procedure for the production of shape-persistent macrocycles through benzoin condensation-based cyclooligomerization of aromatic dialdehydes. 5. We have continued our work on self-sorting on complex dynamic libraries in the presence of irreversible external stimuli and have demonstrated that both adsorption on silica gel and acid-catalyzed dehydration can be used for this purpose.

6. In collaboration with Sessler and Arslyn groups (UT Austin), we developed a series of porphyrin-anion supramolecular assemblies, which act as sensors for organic solvents and anions.

DELIA J. MILLIRON, F-1848, The University of Texas at Austin. PLASMONIC TRANSPARENT CONDUCTING OXIDE NANOCRYSTALS: DOPANT CHEMISTRY AND HETEROGENEITY. We have successfully performed the first single nanocrystal absorption measurements of IR active plasmonic materials. Single nanocrystal spectra were revealed to be considerably narrower in linewidth than those observed by ensemble measurements, which suggests that these materials are in fact less lossy than ensemble measurements would suggest. The nature of this broadening in ensemble measurements comes from particle to particle variations in the concentration of the dopants that cause metal oxides to become plasmonic. The degree of variation in dopant concentration was confirmed by a correlation between the observed shifts in peak maximum of single particle spectra with their peak asymmetry, which is diagnostic of dopant induced damping of electron oscillation during the lifetime of the plasmon. These results are currently being prepared for publication.

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Additional achievements on the grant center around advances made in the expected near field enhancement around plasmonic metal oxide nanocrystals through modeling with the discrete dipole approximation. Enhancements of electric field at the surface of In:CdO can exceed 100x which is promising for applications to coupling to infrared absorption of molecular vibrations. Additionally, control over the relative absorption and scattering of particles was investigated, and indicate that controlling these different light matter interactions is achievable in these materials which is important for their application of local heating and for generating contrast in the IR.

NANCY S. MILLS, W-0794, Trinity University. NOVEL APPROACHES TO THE SYNTHESIS OF ANTIAROMATIC DICATIONS AND DIANIONS. Antiaromatic dianions: The precusor to the dianion of 9-(phenylmethylene)-9H-tribenzo[a,c,e]cycloheptene, has been prepared; its dianion will be the final dianion in a series of mono-, di- and tribenzannulated cycloheptatriene dianions. The second project involves preparation of the antiaromatic dianions of homodimers of benzannulated cycloheptatrienes. The precursor to the dianion of 5-(5H-benzocyclohepten-5-ylidene)-5H-benzocycloheptene has been prepared; The precursors to the dianion of 7-(7H-benzocyclohepten-7-ylidene)-7H-benzocycloheptene and of 6-(6H-benzocyclohepten-6-ylidene)-6H-benzocycloheptene are at their penultimate step. For the latter compound, we are examining the effect of phenyl substitution on delocalization in antiaromatic dianions; we have prepared two phenyl substituted tetralones which will be ring expanded to the benzannulated cycloheptanones which will be coupled to the pinacol, dehydrated and a double bond created in the seven membered ring to give the necessary precursor to the phenyl substituted dianion of 6-(6H-benzocyclohepten-6-ylidene)-6H-benzocycloheptene. Antiaromatic dications: In the series of bis-indenylidene dications with the indenyl systems linked in the 5,5'-position, we have identified a method for coupling 3,5-dibromo-1-indanone in the 3-position, which will allow us to do a Suzuki coupling to install a phenyl substituent in the 5-position of the benzene ring. This will ultimately give us the precursor diol for ionization to the antiaromatic dication. This compound will join two other dications with phenyl substitution in the 5-membered ring of the indenyl system rather than the 6-membered ring. In the series of bis-indenylidene dications linked in the 1,1'-position, we have identified a method to form a di-acetate of substituted bis-indenes that can be ionized in superacid solution to give the antiaromatic dication. We have created a stockpile of phenyl substituted 1-indanones to convert to these di-acetates of bis-indenes for ultimate creation of antiaromatic dications.

Note: as mentioned in the previous progress report, I have been focusing on experimental work rather than writing because I will be retiring at the end of this academic year. I can write after I retire but I can't do the experimental work because I will be moving to Oregon and will not have access to a laboratory. I would like to express my deep gratitude to the Welch Foundation for its continuous support of my research since my start at Trinity University. This support has allowed me the stability in my research program to accomplish far more than I had anticipated when I began my career, a research program that culminated in the receipt of the American Chemical Society Award for Research at an Undergraduate Institution in 2013. This award is evidence of the importance of the Foundation to chemistry at all levels.

HAMID MIRZAEI, I-1849, The University of Texas Southwestern Medical Center. DEVELOPMENT OF A FULLY AUTOMATED 3D SEPARATION PLATFORM FOR DEEP PROTEOME FRACTIONATION: APPLICATION IN NOVEL DRUG DISCOVERY TOWARDS DETECTION OF LOW ABUNDANCE TARGETS OF SMALL MOLECULES. In our original application, we have mentioned that our 3D LC system is already built and is ready to fractionate global soluble proteins to search for the target protein(s) that selectively interact with compounds which are potential next generation of molecules to prevent neurodegeneration. In our first year, we were heavily involved to search for compounds that are FDA (Food and Drug Administration) approved drugs but have novel functions which are not yet explored. During our search, we found that a FDA approved drug called hydralazine (used as anti-hypersensitive) can prevent neuronal cell death by a novel mechanism other than scavenging free radicals during challenge with various metabolites including oxidative stress which are elevated during aging and neurodegeneation. In parallel, we have synthesized an inactive form of hydralazine as well to confirm that the protective effect of hydralazine observed is a selective event, not a random process. Further study using two distinct disease cell lines (overexpressed Poly Q (various length of poly glutamine that causes Huntington disease) and overexpressed mutated α-synuclein (aberrant accumulation causes Parkinson's) in stable PC12 cell lines) confirmed that hydralazine like compound acts like neuro-protective. This intriguing observation led us to build collaboration with Dr. Uttam Tambar, Associate Professor of Biochemistry and an organic chemist, to synthesize photo cross-linkable hydralazine-based analogs and their inactive partners to label the specific targets after fractionation of the global protein in 3D system. We are now in process of purifying the crosslinking analogs. Once we will have the purified active and inactive analogs, we will fractionate the proteome in 3D system followed by labeling and identifying the target proteins using mass spectrometry to understand the underlying mechanism of the drug in terms of their role as neuro-protective.

Our preliminary data and the strategy considered made us confident that in next two years, we will be able to identify for the first time a specific set of proteins that are the target of hydralazine which show neuro-protection during impairment of cellular homeostasis. The impact of this study is tremendous because this information will open up a new avenue to understand the etiology of neurodegeneration and potentially ways to find cure.

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DANIEL MITTLEMAN, C-1850, Rice University. TERAHERTZ SPECTROSCOPIC INVESTIGATION OF THE CO2-CH4 HYDRATE REPLACEMENT REACTION.

During the first year of this project, we completed two important objectives. First, we demonstrated that it is possible to characterize the vibrational modes of a soft (i.e., plastic) molecular crystal using terahertz spectroscopy. Our model system, camphor, exhibits a rich phase diagram, with a rotor phase (i.e., the molecular centers of mass are spatially ordered, but individual molecules are orientationally disordered) at high temperature and a structurally and orientationally ordered phase at low temperature. We observe distinct phonon peaks only in this low-temperature ordered phase; in the rotor phase, we observe only a broad and weakly temperature-dependent absorption feature which is reminiscent of a disorder-induced Boson peak. In the low temperature phase, the phonon mode structure is complex, but can be approximately correlated with the results of density functional theory (computed by our collaborators). These results were published in early 2015, and were featured on the cover of Physical Chemistry Chemical Physics.

Second, we obtained the custom-designed cell for performing pressure-dependent terahertz spectra. This item took over six months to fabricate; we worked closely with the vendor to optimize the design specifications and operating procedures. The cell will permit us to measure terahertz spectra in a double-pass transmission geometry through a single diamond window, over a temperature range of 77K-400K, and over a pressure range of ambient-5000psi. This cell will be used in subsequent years to characterize clathrate samples. Our first measurements with the cell were completed in June. These were proof-of-concept results on camphor, to demonstrate the tuning of the phonon bands with pressure. We observe a small but repeatable pressure effect on these modes. These represent the first measurements of pressure-dependent terahertz spectroscopy on soft condensed matter systems.

EMILIA MOROSAN, C-1791, Rice University. NOVEL PHASES AND GROUND STATE IN VALENCE-FLUCTUATING INTERMETALLICS. Chemistry of Materials 27(7), 2488 (2015): We synthesized single crystals of six superconductors in the R3T4Ge13 family: Lu3T4Ge13-x (T = Co, Os, Rh) and Y3T4Ge13-x (T = Ir, Rh, Os). All are bulk superconductors, with unusual semiconducting-like resistivity in the normal state. while density functional calculations indicate a metallic ground state. Large atomic displacement parameter ratios are directly correlated with the anomalous electrical transport. APL Materials 3, 041511 (2015) (invited): Single crystals of (Lu1–xYbx)3Rh4Ge13 were characterized by magnetization. specific heat. and electrical resistivity measurements. Doping Yb into the non-magnetic Lu3Rh4Gel3 compound tunes this cubic systems properties from a superconductor with disordered metal normal state (x < 0.05) to a Kondo for 0.05 ≤ 5 x ≤ 0.2 and intermediate valence at the highest Yb concentrations. The evidence for intermediate Yb valence comes from a broad maximum in the magnetic susceptibility and X-ray photoelectron spectroscopy. Furthermore. the resistivity displays a local maximum at finite temperatures at intermediate compositions x, followed by apparent metallic behavior closest to the Yb end compound in the series. (to be submitted): The Co-Rh and Rh-Ir solid solutions in Yb3(Rh1-xTx)4Ge13 single crystals reveal a systematic change from intermediate valence (for T = Co) to heavy fermion behavior (for T = Ir). More importantly. a quantum critical point separates the antiferromagnetic long range order of the heavy fermion Yb3(Rh1-xIrx)4Ge13

(x > 0.5) from the paramagnetic state at lower It content.

CHARLES B. MULLINS, F-1436, The University of Texas at Austin. NANO-STRUCTURED MATERIALS FOR CHEMISTRY.

Over the past year we have conducted experimental investigations of (1) the lithiation/de-lithiation and sodiation/de-sodiation of solid nanostructured thin films as well as slurry-cast nanoparticles, (2) the photoelectrochemistry of water reduction and oxidation by visible light using nanostructured metal-oxide semiconductors as the light absorber as well as studies of electrocatalysts that can be placed on the light absorbers, and (3) the catalytic surface chemistry of gold and gold-palladium alloys. Several studies of molecular transformations on gold and gold-palladium surfaces were conducted since these catalysts show great promise at low temperatures. Additionally, much work was published this year regarding photo-assisted water oxidation and reduction. These latter efforts involved the search for both stable semiconducting light-absorbers as well as electrocatalysts. In this same line of research we also studied the mechanisms for carrier transport in metal oxide semiconductors. We also conducted research on lithium and sodium anode materials and electrode architectures.

SIEGFRIED MUSSER, BE-1541, Texas A&M University Health Science Center. SIGNAL PEPTIDE INTERACTIONS DURING TRANSPORT BY THE BACTERIAL TAT MACHINERY.

The twin-aginine translocation (Tat) machinery transports folded proteins across a membrane that maintains ion gradients. The Escherichia coli Tat machinery is comprised of three proteins, TatA, TatB, and TatC. Our recent work indicated that Tat signal peptides bind to TatBC receptor complexes in a hairpin configuration, and suggested a model in which protein translocation across the membrane occurs via an unhinging of this hairpin. In the past year, we have attached the photocrossslinker 4-maleimidobenzophenone to 18 single cysteine signal peptide mutants of the precursor protein pre-SufI. Based on UV-photocross-linked adducts, the C-terminus of the signal peptide is closest to TatB, and the hinge is near TatC. The N-terminus of the signal peptide does not readily yield protein crosslinks and may be exposed to the membrane lipid interior. All of these data are consistent with the X-ray structure of TatC, which reveals a deep membrane-spanning groove exposed to the lipids that could accommodate the signal peptide hairpin and the subsequent unhinged signal peptide.

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To test the dynamic motion predicted by the Hairpin-Hinge Model, we have designed a single molecule fluorescence resonance energy transfer (smFRET) approach. In short, donor and acceptor dyes are attached to the signal peptide and mature domains, respectively. Unhinging of the hairpin thus leads to an increase in distance between the two dyes and a decrease in FRET. During the past year, we characterized a Zn2+

protection strategy to selectively label two cysteines with different dyes, obtained highly purified model protein, and demonstrated single molecule fluorescence detection of precursor proteins on coverslip-adsorbed inner membrane vesicles. Two manuscripts are near completion for submission to eLife, covering work for this and the prior awarded grant.

YUNSUN NAM, I-1851, The University of Texas Southwestern Medical Center. STRUCTURE AND FUNCTION RELATIONSHIP OF MICRORNA PRECURSORS. Our most important achievement for this grant year was to set up a reliable in vitro system for pri-miR processing (Aim1). Preliminary to this grant, we had successfully purified some constructs of Drosha and DGCR8. However, their instability in solution and variable activity in processing assays prompted us to generate many more constructs to produce a more robust enzyme/cofactor complex. In order to generate different pools of pri-miRs that respond differently to helicases, we also successfully purified recombinant p68 and p72. For substrate RNA, we generated a library of about 30 pri-miRs many of which were previously reported to require helicases for efficient processing. Using our purified proteins and RNAs, we have been able to monitor the rate and precision of processing through gel electrophoresis of labeled RNA. To perform a broad survey of many microRNAs as a way of classifying them, we are in the process of adapting our biochemical assay to a higher throughput platform that includes next-generation sequencing. Independent of enzymatic activity, we have directly measured the affinity of microprocessor for substrate RNAs via gel shift assays. We discovered that different microprocessor/pri-miR complexes have diverse dissociation constants, which will also be reflected in reaction rates in the high-throughput processing assay.

Towards structural characterization of pri-miRs (Aim2), we have performed SHAPE experiments using a select few pri-miRs. We are in the process of optimizing the reactions, such as determining the best acylating reagent suitable for typical pri-miR dynamics. We have also done mapping studies (EMSA, RNAse protection and footprinting assays) to identify the portions of RNA required for microprocessor binding and helicase binding. We are using this information to guide a larger RNA library generation and our efforts to probe the RNA structure in microprocessor-bound conformation (Aim3).

DOUGLAS NATELSON, C-1636, Rice University. NOVEL SINGLE- AND FEW-MOLECULE VIBRATIONAL SPECTROSCOPIES. We have continued to make good progress toward our objectives. Building on our experiment that showed bias-driven charge transfer as a way to tune vibrational mode energies in C60 molecules, we have performed similar experiments using PCBM, a C60 derivative functionalized with a dipolar group. In these structures we see that many vibrational modes now have a significant linear-in-bias-voltage shift in addition to the quadratic shifts previously ascribed to bias-driven charge transfer. Working with our theorist collaborators, we find that a linear vibrational Stark effect in addition to charge transfer provides a qualitative explanation for the linear shifts, but the predicted magnitude is too small compared to what is observed in the experiments. We are considering further mechanisms involving the role of image charges. This work is about to be submitted to Nano Letters. We also invested time in additional experiments to clarify the competition in our structures between conventional "lightning rod" non-resonant plasmons and the transverse, strongly resonant plasmons responsible for our large enhancements. These results have been published in ACS Photonics.

We have also begun a systematic examination of the surface-enhancement of infrared absorption (SEIRA) in nanostructures designed to leverage our insights gained in the nanojunction geometry. As we proposed, we are fabricating parallel dimers of nanowires separated by nanometer-scale gaps, and assessing the role of deliberate symmetry-breaking to achieve hybridization between dipolar and highly enhanced, localized multipolar modes. This work is in progress, using a combination of FTIR tools.

JOSEPH B. NATOWITZ, A-0330, Texas A&M University. NUCLEAR REACTION STUDIES. The program for investigation of alternative reaction pathways for heavy element production using multi-nucleon transfer reactions in collisions of very heavy nuclei reached several milestones in the past year. The complete detection system, including the Jagiellonian University active catcher array, was tested in-beam in August 2014. Analysis of this in-beam test indicated the requirement for some significant revisions to the active catcher electronics and improvement of the scintillator to phototube light guides. These modifications are almost completed and a new in-beam test will start 4 September 2015. Concurrently, our group has developed a new flash-ADC based acquisition system for the experiment and demonstrated that this system will allow us to employ YAP scintillators rather than plastic scintillators. In addition to improving the radiation hardness of the active catcher, the YAP scintillator allows the use of pulse-shape discrimination techniques to discriminate between photons, alpha particles and fission fragments in the detectors. See Figure 1. This capability greatly increases our sensitivity for detection of rare alpha decays from low cross section heavy element production. Active bases under construction will reduce heating drifts in the vacuum and should improve the energy resolution. A complete experiment on the reactions of 7.5 MeV/nucleon 197Au and 238U projectiles with 232

Th is planned for February 2016.

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DONALD G. NAUGLE, A-0514, Texas A&M University. THE INFLUENCE OF REDUCED DIMENSIONALITY, DISORDER, AND SURFACES ON THE PROPERTIES OF SOLIDS. We have continued studies of the effect of nanomagnetic structures (rods, stripes) on vortex pinning and superconducting critical current in superconductor-magnet nanohybrids. For conventional superconductors the pinning and the critical current are much larger for a current parallel to the magnetic stripes than one perpendicular to them. Extension to high Tc oxide superconductors resulted in degradation of the properties of the oxide superconductor due to oxygen loss during the e-beam lithography and electrochemical deposition that we have successfully used with conventional superconductors. New fabrication approaches are being explored. We also have discovered two-dimensional superconductivity in the 2-DEG at the (110) LaAlO3/SrTiO3 interface in collaboration with Jia Cai Nie at Beijing Normal University, China. The superconducting properties (Tc

coherence length, critical fields) are comparable to those previously reported for the 2-DEG at the (001) LAO/STO interface, but the Ti 3d subbands of (110) and (001) LAO/STO interfaces are quite different. These results suggest that the superconducting ground state and mechanism must be the same for both the (001) and (110) LAO/STO interfaces, even though their electronic structures differ significantly.

ANDRIY NEVIDOMSKYY, C-1818, Rice University. MAGNETIC ANISOTROPY AND ORDERING IN MOLECULAR AND SOLID-STATE MAGNETS: FIRST-PRINCIPLES CALCULATIONS AND EFFECTIVE SPIN THEORY. (i) All the aforementioned objectives have been successfully attained. The first two tasks have been accomplished primarily by the graduate student, Vaideesh Loganathan. (1) We investigated the magnetic ground state of several molecules in the Mn6O2(R-sao)6(X)2(sol)4-6 family (here R=H, Me, Et; sao=salicylaldoxime, and sol=EtOH, MeOH or H2O). The total molecular spin varies between S=4 and S=12, depending on the overlap of Mn-O orbitals which is tuned by the organic ligands. We used the ab initio density-function theory (DFT) to calculate the effective spin exchange parameters and the magnetic anisotropy. The results of these findings are currently being compiled into a draft of an article. (ii) The ferromagnet Fe1/4TaS2 is a promising compound in which strong electron correlations, combined with spin-orbit coupling of Ta 5d electrons, result in a large magnetic moment (~4 bohr-magneton) on Fe ion. Using the so-called DFT+U method, we have performed a detailed investigation of how the magnetic properties depend on the strength (U) of the on-site Coulomb interaction. We find that the magnetic anisotropy in particular is very sensitive to the interaction strength. We are presently preparing for submission a manuscript summarizing these results. (iii) In addition to the above, we have investigated magnetic order in iron-based superconductors with a graduate student, Zhentao Wang, resulting in a publication. The PI has also collaborated on this topic with Rice's Prof. P. Dai. resulting in a joint publication in Science magazine. Additionally, made possible by the Welch Foundation support. the PI collaborated with Prof. D. Natelson on magnetism in hydrogenated VO2

and with Prof. E. Morosan on the discovery of a new itinerant (antiferro)magnet TiAu, with both findings published in high-profile journals.

KYRIACOS C. NICOLAOU, C-1819, Rice University. SNYTHESIS OF BIOLOGICALLY ACTIVE MOLECULES. a. ∆l2-Prostaglandin J3 (∆12-PGJ3) and at least 40 analogs have been synthesized. Some of these compounds have been evaluated at the National Cancer Institute for their antitumor properties while the remaining are currently being tested at NCI and another (academic) laboratory. b. A number of large maitotoxin fragments have been synthesized. c. The total synthesis of trioxacarcin DC-45-A2 has been accomplished. d. Our work on the total synthesis of viridicatumtoxin B including biological investigations has been completed. e. Synthesis of myceliothermophins C, D and E has been completed. f. Synthesis and biological evaluation of dimeric furanoid antitumor agents has been completed. g. Synthesis and structural revision of antibiotic CJ-16, 264 has been completed.

h. The total synthesis of the antitumor agent shishijimicin A has been completed.

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QIAN NIU, F-1255, The University of Texas at Austin. BAND ENGINEERING FOR TOPOLOGICAL PROPERTIES IN GRAPHENE LIKE SYSTEMS.

Bilayer graphene is susceptible to a family of unusual broken symmetry states with spin and valley dependent layer polarization. We did a microscopic study of the domain walls in these systems, and showed that the metal-insulator transition temperature in bilayer graphene is reduced from mean-field estimates by thermal excitation of domain walls. Transition-metal dichalcogenides naturally break inversion symmetry, showing valley contrasting optical, transport, and magnetic properties. We investigated how these properties are reflected in Landau level structures and how they may manifest in magneto-optical measurements. We have also branched out studying spin pumping and transfer torques in antiferromagnets and anomalous Hall and Nernst effects in magnetized metals with strong spin-orbit coupling.

PETER J.A. NORDLANDER, C-1222, Rice University. THEORETICAL INVESTIGATIONS OF CHEMICAL PROPERTIES OF NANOSYSTEMS. We have continued our development of aluminum as a low-cost and abundant plasmonic material and demonstrated its potential for technological applications by developing a CMOS compatible photodetector as well as vivid full-color plasmonic pixels with chromaticities exceeding the RGB standard. We have also developed a robust bottom-up chemical approach for mass production of aluminum nanocrystals. We have made significant further progress in our understanding of how plasmon-induced hot carrier generation can be exploited in light harvesting and photocatalytic applications. In particular we have developed a microscopic quantum mechanical model for hot carrier generation and demonstrated that hot electrons generated in a plasmonic nanoparticle can be injected into an adjacent MoS2

monolayer and induce a structural phase transition. We have developed new types of plasmonic antennas with strong optical resonances in the mid infrared that can be exploited in surface enhanced infrared spectroscopy applications. We can also report major progress in the area of quantum plasmonics with the development of a theoretical approach for modeling plasmon resonances in doped semiconductor nanocrystals and a demonstration of strong quantum mechanical effects in narrow plasmonic gap structures. We have developed an accurate and efficient theoretical approach for the modeling of electron energy loss spectroscopy of plasmon modes in arbitrarily shaped nanostructures and applied this approach for plasmon imaging of strongly coupled nanoparticle dimers. We also report significant progress in our understanding of nanoparticle enhanced solar steam generation where we have shown that the effect is caused by light trapping as a result of multiple light scattering. Finally we report that the vibrational modes of nanoparticles on substrates can be strongly influenced by their adhesion layer.

MICHAEL V. NORGARD, I-1852, The University of Texas Soutwestern Medical Center. STRUCTURE AND FUNCTION OF A NOVEL BACTERIAL REGULATOR.

Functionally active recombinant derivatives of BosR are required as a prelude to solving its three-dimensional structure. To this end, we have created a series of BosR expression constructs. bosR encoded within the Borrelia burgdorferi B31 genome was cloned into the pET-SUMO vector and was hyper-expressed in E. coli. After induction with 1 mM IPTG, the His6-SUMO-BosR fusion protein was purified on Ni-NTA agarose under native conditions. The His6-SUMO tag was then removed with SUMO protease and recombinant BosR (rBosR) was further purified by an Äkta fast performance liquid chromatography (FPLC) system. We also cloned bosR into the plasmids pASK-IBA7PIus and pQE30, respectively, to express rBosR fused with a Strep tag or a His tag. Bioinformatics analyses suggested that the first six residues at the N-terminal and the last 15 residues at the C-terminal ends of BosR do not form secondary structure. Rather, these residues may interfere with protein structural determinations via NMR- and/or crystallography-based approaches. Therefore, we have also created constructs to express truncated rBosR with the N-terminal six residues and/or the C-terminal 15 residues removed. We now have nine different expression constructs encoding various versions of rBosR including: rBosR without a fusion partner, rBosR-Strep, His6-rBosR, and six truncated versions of rBosR (rBosR with the N-terminal six residues removed, rBosR with the C-terminal 15 residues removed, and rBosR with the N-terminal six residues and the C-terminal 15 residues removed) fused with Strep or His6 tags. Via affinity chromatography and FPLC, we have obtained soluble proteins with ≥ 95% homogeneity for all of these nine versions of rBosR. In vitro electrophoretic mobility gel-shift (DNA-binding) assays (using B. burgdorferi rpoS promoter DNA as the target) have confirmed that all of the recombinant versions of rBosR, including full-length and truncated variants, remain functional. These developments have set the stage for further currently ongoing structural and functional determinations.

SIMON W. NORTH, A-1405, Texas A&M University. FUNDAMENTAL IMAGING STUDIES OF CHEMICAL REACTIVITY. We have since made significant progress in demonstrating that product vector correlations can be observed in roaming systems, and therefore, provide a window into the stereodynamics of important bimolecular reactions. We are currently engaged in studying the photodissociation of benchmark systems CH2O, CH3CHO, and CH2CO using a newly acquired and modified ion imaging instrument. We have extended our method to extract speed-dependent vector correlations from sliced ion images to include multiphoton detection. This should enable a broader application of the technique, specifically to a wider range of chemical systems which will ultimately provide a stringent test for modern theoretical chemistry and increase of understanding of chemical reactivity. Our results on OCS and O3 photodissociation have validated our method and have provided new insights into the dynamics in these systems. Manuscripts on both systems are currently in preparation. In the case of O3 photodissociation we have identified the mechanism responsible for the interesting odd rotational state suppression in the O2

products first observed by Valentini and co-workers.

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JOHN S. OLSON, C-0612, Rice University. CHEMICAL MECHANISMS OF LIGAND BINDING TO HEME PROTEINS. Our initial aims for understanding how hemoglobins and related heme proteins regulate ligand affinity, discrimination between O2, CO, and NO, and rates of ligand uptake and release have been achieved. Our current efforts are focused on the stereochemical mechanisms involved in oxidative degradation and unfolding of these heme proteins and the reverse processes involved in holoprotein biosynthesis. Detailed experimental methods have been developed to measure the decay of HbO2 and the simultaneous appearance of metHb, hemichrome intermediates, and globin precipitates. The results are being used to evaluate proposed mechanisms for autooxidation and differences between the α and β subunits of human hemoglobin. We have completed an examination of the structural factors governing the biosynthesis of holoMb using an in vitro transcription and wheat germ extract-based translation assay, which allows greater control of all the variables involved in the expression of heme protein genes. A strong linear correlation was observed between cell-free expression levels of holo-metMb variants and their corresponding apoglobin stabilities, i.e. log (KUN) where KUN is the equilibrium constant for the transition from the completely unfolded (U) state to the native (N) folded state, which was measured independently by GuHCI-induced unfolding titrations using purified apoproteins.

Unexpectedly, there was no dependence of expression on heme affinity. Our theoretical analyses show that the rate of aggregation of unfolded apoglobin is very large, and as a result, the key factor for expressing large amounts of holoMb is an ultra high fraction of folded, native apoglobin that is capable of rapidly binding hemin.

MOHAMMAD A. OMARY, B-1542, University of North Texas. GROUND- AND EXCITED-STATE BONDING ASSORTMENTS IN LUMINESCENT MOLECULES AND CORRESPONDING EXCITONS. a) Ambipolar diimine-dithiolato Pt(II) complexes have been found to exhibit significant photoconductivity (1.6 mA/cm2) across the entire visible region of the solar spectrum in a Schottky diode device structure. The Pt(II) complex acts as donor when combined with strong nitrofluorenone acceptors. Supramolecular charge transfer stacks form and exhibit various donor-acceptor stacking patterns. The crystalline solids are "black absorbers" that exhibit continuous absorptions spanning the entire visible region and significant ultraviolet and near-infrared wavelengths, the latter including long wavelengths the donor or acceptor molecules alone do not absorb. Absorption-spectra reveal the persistence of donor-acceptor interactions in solution, as characterized by low-energy donor/acceptor charge transfer (DACT) bands. Crystal structures show closely-packed stacks within distances that underscore intermolecular DACT. 1H NMR provides further evidence of DACT, as manifested by up-field shifts of aromatic protons in the binary adducts vs. their free components, whereas 2D NOESY spectra suggest coupling between dithiolate donor protons with nitrofluorenone acceptor protons, in correlation with the solid-state stacking. The NMR spectra also show significant peak broadening, indicating some paramagnetism verified by magnetic susceptibility data. Solid-state absorption spectra reveal further red shifts and increased relative intensities of DACT bands for the solid adducts vs solution, suggesting cooperativity of the DACT phenomenon in the solid state, as further substantiated by vC-O and vN-O IR bands and solid-state tight-binding computational analysis. b) A fluorous/organic biphase double-octopus supramolecular assembly, 1 PtOEP (2), with two nanoscopic cavities was constructed by coupling of fluorous octopus Ag3( µ1,2-3,5-(n-C3F7)2Tz)3

(1) with metalloporphyrin PtOEP via strong quadrupole-quadrupole interactions. The unique configuration of 2 lights-up the PtOEP phosphorescence under ambient air and temperature.

JOSÉ ONUCHIC, C-1792, Rice University. EXPANDING THE PROTEIN FOLDING LANDSCAPE TOWARD BIOMOLECULAR MACHINES. A structure-based model (SBM) of myosin motors was built in the same spirit of our early studies for the different motors of the kinesin family. From this work we learned that motor proteins of widely different super-families follow the same general working principles. Strain-mediated coordination is essential for precessivity and the variation of peripheral structural elements dictates directionality. In the case of myosin motors, we find that a structural adaptation in the post-powerstroke state signals faster ADP release. Additionally a forward strain on the trailing head promotes ADP release at an enhanced rate. This coordination between the two heads is essential for processivity just like in the kinesin family. In addition to the myosin work, we have also used our SBM to understand how influenza hemagglutinin, a homotrimeric glycoprotein crucial for membrane fusion, undergoes a large-scale structural rearrangement during viral invasion. The model combines information from the pre- and post-fusion crystallographic structures of HA2. We demonstrate the roles that cracking and disorder play in functional molecular motions, in contrast to the downhill mechanical interpretations of the "springloaded" model proposed for the HA2 conformational transition.

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KIM ORTH, I-1561, The University of Texas Southwestern Medical Center. ELUCIDATE THE BIOCHEMICAL MECHANISM USED BY Vibrio VopQ TO INDUCE AUTOPHAGY.

We have continued our studies on the biochemical activity of VopQ over the last year. We previously demonstrated Vibrio parahaemolyticus uses the Type III effector. VopQ, to alter autophagic flux by manipulating the partitioning of small molecules and ions in the lysosome. We next demonstrated that the accumulation of autophagic vesicles is due the fact that VopQ is a potent inhibitor of vesicular membrane fusion based on an in vitro membrane fusion model. VopQ inhibits the final step of membrane fusion by inhibiting trans-SNARE complex formation. Future studies involve structural analysis of VopQ and we have initiated a collaboration with a Cryo-EM group to elucidate the 3D structure of the VopQ pore. Using yeast genetics, we plan to further characterize VopQ by identifying mutants of VopQ that either inhibit fusion or prevent dc-acidification of vacuoles. We have also established a protocol to identify chemical inhibitors of VopQ.

OLEG V. OZEROV, A-1717, Texas A&M University. HIGHLY UNSATURATED CATIONIC GROUP 10 TRANSITION METAL PINCER COMPLEXES. Our approach to generation of highly reactive transition metal cations relies on using cationic main group reagents to abstract halides or pseudohalides from the coordination sphere of a neutral transition metal precursor. The cations involved need to be partnered with robust weakly coordinating anions to ensure reactivity and properties of an unsaturated cation. Our research thus covers exploration of weakly coordinating anions, cationic main group reagents, and transition metal complexes and supporting ligands. During last year, we completed work on a broad investigation of a series of amido-based pincer ligands, establishing both their redox properties and donor abilities. Based in part on this work, we identified carbazole-based NNN pincer ligands as promising for supporting highly reactive platinum cations because of its lower basicity and resistance to oxidation. Our initial attempts at generation of NNN-supported Pt cations resulted in a discovery of an unusual cyclometallation reaction. On the other hand, we explored Pt complexes of a very strongly donating silyl-based PSiP pincer ligand which does allow generation of unsaturated Pt cationic complexes, but the high donor ability of silyl renders these cationic complexes less reactive.

In addition, partial support from the Welch Foundation grant has helped advance a few related projects over the last year. This especially pertains to the chemistry of pincer-supported Rh and Ir fragments that are isoelectronic to our target cationic complexes of group 10 metals. We discovered that certain pincer-supported Rh complexes can function as competitive C-S coupling catalysts, while with Ir we have been pursuing a genuinely novel reaction of dehydrogenative borylation of terminal alkynes.

KEITH H. PANNELL, AH-0546, The University of Texas at El Paso. SILOXYMETHYLAMINES: MASKED AMINATION REAGENTS FOR NEW METAL LIGANDS. Using (triethylsiloxymethyl)dimethylamine, Et3SiO-CH2NMe2, 1, prepared from the metal-catalyzed reaction between Et3SiH and DMF, HC(O)NMe2, we have now demonstrated that 1 reacts with a range of main group element RnE-H compounds, E = O, S, N and P, to form (dimethylamino)methyl products, RnECH2NMe2. For the previously unreported diaminomethane products R2NCH2NMe2, R2= Et2, PhMe, we have observed for the first time their capacity to disproportionate to form a 1:2:1 equilibrium mixture of R2NCH2NR2 : R2NCH2NMe2 : Me2NCH2NMe2. Each of these diamines can be isolated, and completely characterized by spectroscopy and single crystal X-ray analysis, as their Mo(CO)4(diamine) complexes formed via reaction with norbornadieneMo(CO)4. The reaction of 1 with PhNH2 results in the formation of the new triamine (Me2NCH2)2NPh, which can also be isolated as its Mo(CO)4 complex, coordinating in a bidentate manner via the terminal NMe2

group. Each of the new diamine and triamine Mo complexes act as efficient catalysts for the silane reduction of amides to amines, proceeding via the formation of the siloxymethylamine title products.

CHANDRASHEKHAR PASARE, I-1820, The University of Texas Southwestern Medical Center. BIOCHEMICAL ROLE OF IRAK-1 REGULATED CASPASE-1 ACIVATION AND CLEAVAGE. We have made very good progress in the past year in understanding the biochemical role of IRAK-1 in regulating rapid NLRP3 inflammasome activation. We have now discovered that IRAK-1 and its kinase activity are important for rapid inflammasome activation but not for priming induced inflammasome activation. More importantly, we find that absence of IRAK-1 and IRAK-2 completely abrogates priming induced inflammasome activation suggesting that lack of IRAK-1 is compensated by IRAK-2 and we are in the process of understanding the exact biochemical role of IRAK-2 in priming induced inflammasome activation. Further work has also led to the discovery that IRAK-1 regulates rapid NLRP3 inflammasome activation by recruiting TRAF-6, an E3 ligase. These new data suggest that IRAK-1 activates TRAF-6 which potentially ubiquitinates either NLRP3 or ASC, and we are in the process of testing this hypothesis. As previously reported, we have successfully generated truncated mutants of IRAK-1 that lack either the death domain or the C-terminal domains. Early experiments have suggested that reconstitution of IRAK-1 deficient macrophages with full length IRAK-1 but not the C-terminal lacking IRAK-1 rescues the ability of macrophages to induce rapid inflammasome activation. These experiments need to be confirmed and can lead to the potential possibility that the C-terminal domain of IRAK-1 is interacting directly or indirectly with either NLRP3 or ASC. Furthermore, we have initiated a collaboration with Dr. Ian Fraser and Dr. Aleksandra Nita- Lazar at Laboratory of Systems Biology, NIAID, NIH to systematically identify the substrates phosphorylated by IRAK-1. This collaboration will result in identification of new targets of IRAK-1 and further work will focus on understanding the biochemical mechanisms by which IRAK-1 and its target regulate caspase-1 cleavage. The collaborative work has led to some interesting findings on the role of human IRAK-1 in TLR activation and a manuscript with these findings is currently under consideration at the journal Science Signaling.

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MATTEO PASQUALI, C-1668, Rice University. PHYSICAL CHEMISTRY OF GRAPHENE FLUIDS. We are continuing our research on the fundamental behavior of solutions and colloidal dispersions of nanoparticles of tubular or plate-like shape and on their self-assembly into macroscopic functional materials.

We published a comprehensive study on how to use cryo-electron microscopy to characterize both dilute and concentrated phases of carbon nanotubes and graphene in acids, their only natural solvents (collaboration with Talmon). We showed that dilute phases are best characterized by cryo-TEM, whereas cryo-SEM is best suited to elucidate the structure of liquid crystalline phases.

We studied the effect of molecular architecture (stiffness and length, and aspect ratio) on the shape of self-assembled liquid crystalline droplets (tactoids) of carbon nanotube in acids in equilibrium with a dilute phase. We found that droplet shape is controlled by the balance of interfacial tension between the liquid crystalline and dilute phases and the elasticity of the liquid crystalline phase (due to the molecular architecture and alignment). We found that elasticity dominates in smaller tactoids, which are elongated, whereas interfacial tension dominates in larger tactoids, which form more spherical shapes. We are presently studying the effect of an anchoring solid surface for the tactoids. We are completing a study of the relationship of molecular architecture (shape, stiffness, aspect ratio), phase transition boundaries, and viscosity in solutions of carbon nanotubes in acids. We find that classical scaling is obeyed when the nanotubes are highly crystalline. Based on these findings, we are finalizing the development of a new method for measuring the length and aspect ratio of the carbon nanotubes. In collaboration with other groups, we have found that our carbon nanotube and graphene solutions can be formed into controlled architecture with excellent performance as neural electrodes, heart cell scaffolds, and supercapacitors.

We are extending our work to solutions of Boron Nitride (BN) Nanotubes and hexagonal Boron Nitride; we are presently developing a purification step to separate the BN nanotubes from the hexagonal BN phase.

MARGARET A. PHILLIPS, I-1257, The University of Texas Southwestern Medical Center. PURINE SALVAGE PATHWAYS AS POTENTIAL DRUG TARGETS IN Trypanosoma brucei.

Human African trypanosomiasis (HAT) is a fatal vector borne disease of sub-Saharan Africa putting 70 million people at risk. Purine and pyrimidine biosynthetic enzymes are known drug targets, making them attractive targets to exploit for the development of new inhibitors against HAT. Salvage pathways that are used by Trypanosoma brucei for the formation of purine nucleotides are redundant so it was originally presumed that none of the enzymes in the pathway would be essential. Contrary to expectations we have demonstrated that GMP synthase (GMPS) is essential to sustain an infection in a mouse model. GMPS null cells are auxotrophic for guanine and host blood does not contain sufficient guanine to rescue the loss of GMPS. These studies validated GMPS as an essential enzyme for T. brucei growth and infectivity. We generated recombinant GMPS and developed an enzyme assay that is compatible with high throughput screening approaches, thus achieving our goals of validating a new target for a drug discovery project in T. brucei and of setting up the tools necessary to move the project from target validation to lead discovery. We are currently focused on characterizing inosine mono-phosphate dehydrogenase (IMPDH) and adenylosuccinate lyase (ADSL) to assess their potential as a drug targets for HAT.

LIONEL W. POIRIER, D-1523, Texas Tech University. NEW METHODOLOGIES FOR ACCURATE QUANTUM CALCULATIONS OF THE DYNAMICS OF ATOMIC NUCLEI. The proposal for this grant outlined the following three areas for the 2013-2016 grant cycle: 1) symmetrized Gaussian (SG) basis set methods; 2) quantum trajectory methods (QTMs); 3) molecular applications. Although substantial strides continue in all three areas, this past year has been remarkable for the attention that the Welch-sponsored research has received in the popular press. 1) and 3) were mentioned in a recent Austin American Statesman article (7/25/15). However, it was 2) that led to well over 100 press articles (Nature News, Yahoo News, The Huffington Post, Science Daily, New Scientist, Phys.Org News, Cosmos, KPFT Houston public radio, etc.), as well as invitations to serve as a featured Huff Post blogger, and also speaker at a videographed event at UC Berkeley (for which there will also be a companion book). Regarding 1) and 3), last year's 120 acetonitrile project has now been published in CPL as a (new) Editor's Choice article; however, we have also now completed our calculation of 100,000 quantum states of benzene (30D), which will soon be submitted for publication. A practical user's guide was also published last year, in Applied Mathematics. Comprehensive rovibrational calculations were also performed for SO2

, with forays now being made into the HOCO system. Over the last twelve months, Welch support has led to three new published articles and three new articles submitted or accepted. The Welch research projects have also led to twelve invited oral presentations within the same twelve month period, seven of which were international, one of which was a plenary talk (Aston University Workshop on Bohmian Mechanics and Hydrodynamics, Birmingham, UK), and one of which was a named memorial lecture (Eötvös Loránd University, Budapest, Hungary).

PATRICK RYAN POTTS, I-1821, The University of Texas Southwestern Medical Center. THERAPEUTIC TARGETING OF MELANOMA ANTIGEN (MAGE) GENES. We have made the seminal discovery that MAGE-A3/6-TRIM28 ubiquitin ligase drives transformation and tumor growth of otherwise normal cells through ubiquitination and subsequent proteasomal degradation of the AMPK tumor suppressor. These findings validated MAGE-A3/6-TRIM28 as a therapeutic target and were recently published in Cell. We have worked to develop an in vitro high throughput alpha-screen assay to identify compounds that could inhibit binding of MAGE-A3/6 with TRIM28. However, we have recently encountered technical problems with this screen.

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As we try to sort these problems out, we have turned to screening for inhibitors of another oncogenic MAGE protein, MAGE-B2, that is even more potent that MAGE-A3/6. We have recently found and submitted for publication that the MAGE-B2 protein functions to drive tumorigenesis through regulating the stability of a select group of mRNAs sharing a common sequence in their 3'UTRs called AU-rich elements. Biochemical studies revealed that MAGE-B2 binds to two specific RNA binding proteins, AUF1 and HuR, and that this binding promotes their association with a new distinct set of mRNAs. Thus, MAGE-B2 can alter the spectrum of rnRNAs bound to and whose stability is regulated by AUF1 or HuR. Given this novel mechanism of action for MAGE-B2 and oncogenes in general, we are currently performing a cell based 200,000 compound screen to identify compounds that selectively target and decrease viability of cells expressing MAGE-B2, but not control cells. Our initial pilot screen results look promising and thus we are currently performing the larger screen. In the end, we hope to identify compounds that will selectively target MAGE-B2-expressing cancer cells, but not normal somatic cells that are typically MAGE-B2-negative.

B. V. VENKATARAM PRASAD, Q-1279, Baylor College of Medicine. X-RAY CRYSTALLOGRAPHIC STUDIES ON VIRUSES AND VIRAL PROTEINS.

During 2014-2015, we have made exciting progress toward the proposed aims. Our structural studies are related to three medically important viruses: Rotaviruses, major pathogens of infantile gastroenteritis; Noroviruses, which cause epidemic diarrhea in humans; and influenza viruses, which cause seasonal and pandemic flu. In regard to rotaviruses, (1) we determined the glycan specificity of neonate-specific rotavirus strain (Yu et al., 2014, Ashline et al., 2014) and provided the structural basis for the unique glycan specificity exhibited by the this strain and its zoonotic partner with strong implications to host specificity, age restricted tropism and zoonosis (Hu et al, 2015, under review) (2) we successfully crystallized and determined the structure of the viral phosphodiesterase (PDE) domain of rotavirus VP3 that antagonizes cellular antiviral oligoadenylate synthetase (OAS)/RNase L pathway, this is the first structure of a viral PDE (Ogden et al., 2015); (3) we completed our studies on protein-protein interactions that regulate viroplasm formation (Viskovska et al, 2014) and our structural studies on NSP4 coiled-coil domain to provide a structural basis for unique structural transformation from tetramer to pentamer regulated by calcium and pH (Sastri et al., 2015). In regard to noroviruses, (1) we successfully determined the first structure of the norovirus P domain in complex with neutralizing antibody (Shanker et al., in preparation). In regard to influenza virus, we have carried out biophysical and biochemical characterization of NS1 protein with its cellular partners, CPSF 30 and PI34 kinase and crystallographic studies are in progress. We also provided our crystallographic expertise in a collaborative study with Dr. Palzkill on β-lactamase variants.

HAN PU, C-1669, Rice University. EXOTIC MOLECULES FROM SPIN-ORBIT COUPLED ULTRACOLD ATOMS. Over the past year, we have focused our research on the properties of spin-orbit coupled ultracold atoms. Here spin-orbit coupling refers to a coupling between the internal states of the atom and its center-of-mass motion, induced by the action of properly arranged laser fields. In the presence of attractive interaction between atoms, two of these atoms can pair together. Depending on the strength of the attractive interaction, these pairs can be either long-ranged, or tightly confined to form a diatomic molecule. Spin-orbit coupling can have dramatic effects on these pairs. We have theoretically investigated the signatures of spin-orbit coupling on such systems, in both static and dynamic situations, as well as their connection with the topology of quantum matter.

In addition to spin-orbit coupling in cold atoms, we have started a new line of research: ultracold atoms and molecules in one-dimension (1D). This is mainly motivated by the fact that 1D systems exhibit novel quantum properties. In a paper that recently published, we have constructed an effective theory that can describe a system of strongly interacting ultracold atoms confined in an arbitrary 1D trapping potential.

FLORANTE A. QUIOCHO, Q-0581, Baylor College of Medicine. STRUCTURE-FUNCTION RELATIONSHIPS IN PROTEINS. Human enoyl-ACP-reductase (hER) domain of fatty acid synthase (FAS) is believed to be the site of binding of tricloson (TCL) (5-chloro-2-(2,4-dichlorophenoxy)phenol; C12H7C13O2

). FAS is a large (0.5 million kDa) homodimeric, multidomain lipogenic enzyme that synthesizes long chain saturated fatty acids used to make membranes, lipid signaling molecules and membrane protein anchors. Human FAS is associated with a variety of diseases and adverse health conditions, including obesity, diabetes, inflammation, and cancer. Inhibition of hER, one of FAS catalytic domains, by drugs like TCL, a widely used antibacterial agent in many consumer products (soap, toothpaste, mouthwash, etc.), can increase cytotoxicity and decrease drug resistance in cancer cells. We have determined the structures of homodimeric hER in the presence and absence of TCL. TCL was not bound in the active site as predicted, but rather at the homodimer interface. As shown in the figure below, TCL is bound solely by hydrophobic interactions. Moreover, TCL binding induces a dimer orientation change that causes downstream structural rearrangement in critical active site residues. Both findings could account for the effects of TCL and lead to new approaches to drug discovery.

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ARUN RADHAKRISHNAN, I-1793, The University of Texas Southwestern Medical Center. FLUORESCENT SENSORS FOR MEASURING CHOLESTEROL IN LIVE CELLS.

Previously, we have used labeled versions of PFO, a bacterial protein that binds to cholesterol in cell membranes with the same specificity and sensitivity as eukaryotic cholesterol sensors, as tools to probe cholesterol in the plasma membrane of human cells (published in PNAS and eLife). In the current grant year, we discovered the molecular mechanism behind the switch-like sensitivity (sigmoidal response) of these sensors for membrane cholesterol. The sigmoidal responses of the sensors involved in these processes could arise from several mechanisms, including positive cooperativity (protein effects) and limited cholesterol accessibility (membrane effects). We found that these sigmoidal responses arise primarily from membrane effects due to sharp changes in the chemical activity of cholesterol. Truncated versions of these bacterial sensors fail to form oligomers but still show sigmoidal binding to cholesterol-containing membranes. The non-linear response emerges because interactions between bilayer lipids control cholesterol accessibility to sensor proteins in a threshold-like fashion. Around these thresholds, the affinity of toxins for membrane cholesterol varies by >100-fold, generating highly cooperative lipid-dependent responses independently of protein-protein interactions. Such lipid-driven cooperativity may control the sensitivity of many cholesterol-dependent processes. This work was published in the Biophysical Journal. In the coming year, we will use these truncated chemical activity reporters to study intracellular cholesterol transport in cell culture models and in mice models.

MARK G. RAIZEN, F-1258, The University of Texas at Austin. MOLECULAR MICROSCOPY IN SPACE AND IN TIME.

In the past year we completed a series of measurements of short-time Brownian motion in molecular fluids. We conducted a precise test of the energy equipartition theorem for a Brownian particle in liquid, and found excellent agreement with the added-mass model. We have extended our previous measurements of short-time Brownian motion to complex molecular fluids. These results, soon to be submitted for publication, will provide a much deeper understanding of microrheology of complex molecular fluids on fast timescales. In parallel work, we continued our development of a neutral atom microscope that has nanoscale resolution, is surface-specific and chemically-sensitive. We are now optimizing a pulsed hexapole magnetic lens to focus metastable neon atoms to the nanoscale. A surplus hemispherical electron analyzer was provided by a colleague, requiring a lot of work to bring it back to operation, but it is now functioning and is being tested with known surfaces to verify the spectral resolution. We are combining both capabilities in the same system to demonstrate this new microscope, which will use atoms to "see" atoms and molecules on surfaces.

RAMA RANGANATHAN, I-1366, The University of Texas Southwestern Medical Center. STRUCTURAL PRINCIPLES OF PROTEIN ROBUSTNESS AND EVOLVABILITY.

In prior work supported by the Welch Foundation, we discovered a general architecture for proteins in which the constraints that provide for folding and biochemical activities are localized in small networks of amino acids (called "sectors") built around and extending from protein active sites. The sparsity and location of sectors suggest a simple idea for how proteins can be both tolerant to mutation ("robustness") and able to make rapid functional changes ("evolvability") in response to fluctuating environments. Basically, the idea is that robustness comes from the mutability of regions outside the sector and that evolvability comes from mutations within the sector that can cooperatively cause large changes in protein function. We tested this sector hypothesis in context of three specific aims proposed, all of which are now complete. In Aim one, we developed very high-throughput next-generation sequencing based approaches for comprehensive mutagenesis and globally studied the pattern of amino acid importance to protein function in both PDZ protein interaction modules and the TEM-1 b-lactamase enzyme (conferring antibiotic resistance in bacteria). The data confirm our predictions and were published in two papers (McLaughlin et al., Nature 491:138 and Stiffler et al., Cell 160: 882). In aims two and three, we set out to look directly at the path of adaptation to new function using the PDZ domain as a model system using our newly developed tools for global mutagenesis, x-ray crystallography, and statistical analysis of protein sequences. The data reveal a new structural principle for adaptation in which mutations within the sector specifically permit the acquisition of new functions while retaining the existing function. This class of mutations (so-called "conditionally neutral") is thought to be critical for the evolvability of proteins, but there was no structural principle for their location and mechanism. This work completes the proposed specific aims, and is now under review for publication. In addition, we have written a comprehensive methods paper describing the elucidation of sectors in proteins (Rivoire et al, in review), and an associated software toolbox (pySCA) that should enable broad further testing of the concept of protein sectors.

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HAI RAO, AQ-1747, The University of Texas Health Science Center at San Antonio. THE LAST LEG OF p53’S JOURNEY TO DEATH CHAMBER. Recently, we identified XPC as a key player in p53 turnover. XPC was previously known as a key DNA repair factor. Our recent data revealed that XPC works with the Ub ligase Mdm2 to promote the degradation of p53 by the proteasome. Specifically, after MDM2 E3 ligase recognizes p53 and covalently attaches ubiquitin molecules, a protein complex composed of Rad23 and XPC is found to be required for getting p53 to the proteasome. As XPC plays dual roles in DNA repair and proteolysis, we have investigated whether XPC couples DNA repair with checkpoint recovery via p53 degradation. We examined specific binding defects associated with XPC mutations and found that XPC mutations alter p53-induced cellular events. In addition, we have begun to define the mechanism underlying XPC-mediated p53 turnover. We dissected the interaction between XPC and human MDM2 through domain mapping and found that mutations defective in the XPC-MDM2 binding affect p53 degradation.

The components of the ubiquitin/proteasome system are attractive drug targets, as illustrated with the efficacy of proteasome inhibitors in blood cancer treatment albeit with some side effects. Since XPC regulates a subset of proteolysis and exhibits more substrate selectivity than the proteasome, XPC is likely a better drug target with less adverse side effects. Identification of XPC as a novel p53 regulator presents a means to manipulate p53 level and function. Our study would not only elucidate the mechanism of XPC-facilitated p53 turnover, but also aid the search for novel strategies to boost p53 activity in cancer therapy.

FRANK M. RAUSHEL, A-0840, Texas A&M University. ENZYME REACTION MECHANISMS. TrpH or YciV (locus tag: b1266) from Escherichia coli is annotated as a protein of unknown function that belongs to the polymerase and histidinol phosphatase (PHP) family of proteins. Enzymes from the PHP family have been shown to hydrolyze organophosphoesters using divalent metal ion cofactors at the active site. We discovered that TrpH is capable of hydrolyzing the 3'-phosphate from 3',5'-bisphosphonucleotides. The enzyme will also sequentially hydrolyze 5'-phosphomononucleotides from 5'-phosphorylated RNA and DNA oligonucleotides, with no specificity towards the identity of the nucleotide base. The enzyme will not hydrolyze RNA or DNA oligonucleotides that are unphosphorylated at the 5'-end of the substrate but it makes no difference whether or not the 3'-end of the oligonucleotide is phosphorylated. These results are consistent with the sequential hydrolysis of 5'-phosphorylated mononucleotides from oligonucleotides in the 5' →3' direction. The catalytic efficiencies for hydrolysis of 3',5'-pAp, p(Ap)A, p(AP)4A, and p(dAp)4dA were determined to be 1.8 × 105 M-1 s-1, 9.0 × 104 M-1s-1, 4.6 × 104 M-1s-1 and 2.9 × 103 M-1 s-1

respectively. TrpH was found to be more efficient at hydrolyzing RNA oligonucleotides than DNA oligonucleotides. This enzyme can also hydrolyze annealed DNA duplexes, albeit at approximately 10-fold lower catalytic efficiency than the corresponding single-stranded oligonucleotides. TrpH is the first enzyme from E. coli that has been found to possess 5'→3' exoribonuclease activity.

JOSEPH M. READY, I-1612, The University of Texas Southwestern Medical Center. CATALYTIC SYNTHESIS AND APPLICATION OF SUBSTITUTED YNOL ETHERS.. We discovered a method to access aryl ketenes through the coupling of tert-butoxy acetylene with aryl halides. This Pd-catalyzed reaction involves an aryl-ynol ether intermediate, which upon heating rearranges to the ketene. We have now found that tert-butoxy ynol ethers rearrange to ketenes, but adamantyl-ynol ethers do not. Thus, upon heating a mixture of the two ynol ethers, the ketene derived from the tert-butoxy ynol will react with the adamantyl ynol ether to form a cyclobutenone product containing two different substituents – i.e. a heterodimerization. Furthermore, these cyclobutenones will rearrange with further heating through an electrocyclic ring opening (4-pi)/electrocyclic ring closure (6-pi) to form naphthols and carbazoles. In detail, we have 1) Invented a Ni-catalyzed coupling of various ynol ethers with aryl halides. Compared to our previous method, this approach avoids isolation of reactive intermediates; 2) Discovered a method for hetero-[2+2] cycloadditions; and 3) Used the new cycloaddition towards the synthesis of a class of natural products called the dictyodendrins. When we use an iodo indole substrate for the Ni-catalyzed coupling/cycloaddition sequence, we form amino-carbazoles, which are the core structure of these natural products. In a second aspect of the chemistry of ynol ethers, we have developed [3+2] dipolar cycloadditions of ynols with azomethine ylides (Nˉ–N=C+

). This reaction forms a new C-C bond, a new C-N bond, a new ring, and two new stereocenters. Moreover, the products, pyrazolidinones, display rigidity and polarity reminiscent of pharmaceuticals, and indeed several current drugs include this scaffold. We have discovered that lithium ynolates will react with azomethine ylides in high yield to form pyrazolidinones with diastereoselectivities around 10:1. Moreover, when an optically active azomethine ylide is used as the dipole, the cycloaddition proceeds with high stereocontrol. Removal of the chiral auxiliary generates the products in high enantiomeric purity. The reaction tolerates a wide range of aryl and alkyl substituents including electron withdrawing and releasing groups, heterocycles, protected alcohols and basic amines. X-ray crystallography has allowed us to assign the absolute and relative stereochemistry of the products.

LINDA E. REICHL, F-1051, The University of Texas at Austin. RELAXATION PROCESSESS IN SMALL MOLECULES AND QUANTUM COHERENT SYSTEMS. We have computed the classical vibrational dynamics of the HOCl molecule for energies above the dissociation energy of the molecule. This dynamics determines the pathways for dissociation and recombination of the constituents of the molecule, but is not well understood because of the large number of degrees of freedom. Above dissociation, we find the classical dynamics is dominated by an Invariant Manifold that can stabilize two large stable periodic orbits at energies significantly above the dissociation energy. These periodic orbits emerge from a saddle-center bifurcation and are able to support significant quasibound states of the molecule.

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When matter, electromagnetic, or acoustic waves propagate through a spatially periodic medium, the allowed propagation energies form bands. For energies in band gaps, no wave propagation is possible. Our study of matter wave propagation in optical lattices, shows that the band structure is significantly influenced by the dynamics of the unit cell. As the unit cell dynamics becomes increasingly chaotic, the band structure changes and assumes behavior qualitatively similar to the "empty" BCC band structure observed in many BCC solids. This is a first indication that chaos in the unit cell of a periodic lattice can significantly influence the band structure of the lattice.

PENGYU REN, F-1691, The University of Texas at Austin. MULTISCALE MODELING OF RNA 3D STRUCTURE. We have been developing a coarse-grained physical model for RNA, in which each nucleotide is represented by five pseudo-particles. This coarse-grained (CG) model is unique because 1) it explicitly incorporates electrostatic interactions and responds to ionic environment, 2) three particles are used to represent the base rings to accurately capture the base stacking and paring, 3) and it can be mapped to all-atom resolution with ease. Previously the parameters describing the particle interactions were mainly derived from PDB structural statistics. In the past year, we have further improved the CG potential by matching the experimental melting free energy of a large number of RNA duplexes. Excellent correlation between the CG model and experiment has been achieved for melting free energy (R2

> 0.7). The improvement has been implemented in the open-source modeling package TINKER so that other researchers can utilize it. We have also incorporated OpenMP based parallelization into MD simulations of RNA folding and are in process of integrating efficient conformational sampling algorithms such as the orthogonal space random walk. These improvements will allow the application of the CG model toward high-throughput prediction of RNA folding. Meanwhile, we continue to make progress in studying biomolecular interactions such as protein-protein and protein-ligand in general. We now have better understanding of the short-ranged charge penetration and polarization effect by using ab initio quantum mechanical methods to decompose the interactions between biomolecular fragments such as nucleotide bases. Such understanding will enable us to develop next-generation classical potential at both atomic and coarse-grained level for studying biomolecular structures and functions.

MICHAEL G. RICHMOND, B-1093, University of North Texas. SYNTHESIS AND REACTIVITY STUDIES OF POLYNUCLEAR CLUSTERS. The reaction of tris(2-thienyl)phosphine (PTh3) with the trimetallic cluster Ru3(CO)12 has been examined under different conditions. The simple substitution products Ru3(CO)11(PTh3) (1), Ru3(CO)10(PTh3)2 (2), and Ru3(CO)9(PTh3)3 (3) are obtained when the initial reagents are stirred at room temperature in CH2Cl2. Thermolysis of Ru3(CO)12 and PTh3 in refluxing toluene affords the cyclometalated clusters HRu3(CO)9[µ-Th2P(C4H2S)] (4) and HRu3(CO)8[µ-Th2P(C4H2S)](PTh3) (5) as the principal products. Cluster 4 is also formed from 1 when refluxed in toluene. Thermolysis of 2 in benzene at 80 °C yields Ru3(CO)7(µ-PTh2)2(µ3-η2-C4H2S) (6) as a result of both P-C and C-H bond activation of a coordinated PTh3 ligand. Heating 4 with added Ru3(CO)12 leads to polyhedral expansion and formation of the tetranuclear phosphinidine cluster Ru4(CO)9(µ-CO)2(µ4-η2-C4H2S)(µ4-PTh) (7), together with the pentaruthenium sulfide cluster Ru5(CO)11(µ-PTh2)(µ4-η4-C4H3)(µ4-S) (8). All the new compounds were characterized by a combination of elemental analyses, mass spectrometry, IR and NMR spectroscopy, and by X-ray crystallography in case of clusters 4, 6, 7, and 8. Cluster 4 consists of a triangular ruthenium framework containing a µ3-Th2P(C4H2S) ligand, while 6 consists of a ruthenium triangle containing η2-µ3-thiophyne ligand and two edge-bridging PTh2 ligands. Cluster 7 exhibits a distorted square arrangement of ruthenium atoms that are capped on one side by a µ4-phosphirndene ligand and on the other by a 4e donating µ4-η2-C4H2S ligand. The structure of 8 represents a rare example of a pentaruthenium wing-tip bridged-butterfly skeleton capped by µ4-S and µ4-η4-C4H3

ligands. The compounds 4, 6, 7, and 8 have been examined by density functional theory (DFT), and the lowest energy structure computed coincides with the X-ray diffraction structure. The hemilabile nature of the activated thienyl ligand in 4 and 6 has also been computationally investigated, and the observed fluxionality discussed relative to a windshield wiper motion involving a rapid σ- π oscillation of the thiophyne ligand between adjacent ruthenium centers.

σ-π oscillation of the thiophyne ligand in cluster 6 JEFFREY D. RIMER, E-1794, University of Houston. PHYSICOCHEMICAL FACTORS GOVERNING PROTEIN INHIBITION OF CALCIUM OXALATE MONOHYDRATE CRYSTALLIZATION.

The third year of this project supported two graduate students and resulted in five published articles, one article in press, three submitted manuscripts, and one patent continuation. Research on calcium oxalate monohydrate (COM) crystallization led to the identification of two natural promoters of crystal growth: lysozyme and lactoferrin. We showed that their mechanism of action differs from other promoters in the literature. Specifically, our studies revealed that lysozyme is comprised of individual sequences that act either as a promoter or an inhibitor of COM growth. This work was published in JACS.

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We extended this line of research to studies of β-hematin crystallization, which is a byproduct of heme detoxification in malaria. We examined the mechanism of hematin crystallization in a biomimetic growth medium and showed that the common antimalarial drug chloroquine acts as a crystal growth inhibitor. The results of this study were published in PNAS and we are currently examining other antimalarial drugs (i.e., two additional manuscripts have been submitted for publication). A major breakthrough in this Welch project was the design of a liquid AFM cell that permits time-resolved imaging of crystal growth under solvothermal conditions. Conventional AFM has been limited to low temperatures and short times. We circumvented these problems and selected the mineral silicalite-1 to test the new system.

Our results provide definitive evidence for crystal growth by both molecule and particle attachment (i.e., a non-classical pathway). As a result of this work, the PI was invited to participate in a DOE-sponsored workshop on "Particle-Mediated Crystallization", which resulted in the writing of a review article that was recently accepted for publication in Science. We have recently extended this work to the characterization of other zeolite crystal structures. For example, we developed a technique for generating core-shell silicalite-1 crystals with an aluminosilicate core and siliceous shell (this work was published in ACS Nano). We have discovered routes to produce zeolites with unique chemical composition (published in Chem. Commun.) and are now exploring a wider range of framework types that predominantly grow by non-classical pathways. The results of these studies will be submitted for publication within the next several months.

JOSE RIZO-REY, I-1304, The University of Texas Southwestern Medical Center. NMR METHODS TO STUDY MEMBRANE PROTEINS IN LIPID BILAYERS. The extensive efforts that we have devoted to develop methods to study protein-protein interactions by nuclear magnetic resonance (NMR) spectroscopy have enabled us to determine the major binding mode in solution between the SNARE complex that forms the core of the neurotransmitter release machinery and synaptotagmin-1, the calcium sensor that triggers release, a goal that we have been pursuing for over fifteen years. The methodology that we used is based on the measurement of pseudocontact shifts caused by lanthanide ions attached to the SNARE complex on the NMR resonances of the synaptotagmin-1 C2 domains. Our data revealed a dynamic binding mode involving a highly basic region on the side of the synaptotagmin-1 C2

B domain β-sandwich and a highly acidic region formed by syntaxin-1 and SNAP-25 on the surface of the SNARE complex. The effects of mutations in the basic region on disruption of synaptotagmin-1-SNARE complex binding correlate with the effects of the same mutations on impairment of synaptotagmin-1 function in neurons. The binding mode readily explains the finding that synaptotagmin-1 and complexins can binding simultaneously to the SNARE complex in solution but not on membranes and suggests a model whereby, upon calcium influx, simultaneous binding of synaptotagmin-1 to the synaptic vesicle and plasma membranes releases the inhibition of release caused by complexins and cooperates with the SNARE complex in bringing the two membrane together to induce membrane fusion. We also described the NMR structure in solution of the N-terminal domain of the mixed-lineage kinase domain-like protein MLKL and how a plug-release mechanism likely regulates its crucial function in necropotosis. We discussed our research in a review on the neurotransmitter release machinery.

JON D. ROBERTUS, F-1225, The University of Texas at Austin. MECHANISM OF FOLATE-DEPENDENT METHYLATION.

During the past year we were able to work out the molecular details of the mechanism of action of the cobalamin-independent methionine synthase. The cobalamin-independent methionine synthase enzyme catalyzes a challenging reaction; the direct transfer of a methyl from 5-methyl-tetrahydrofolate-glutamate3 (5-Me-THF-Glu3) to the L-homocysteine (Hcy) thiol. The enzyme has a dual (βα)8 TIM barrel structure that binds, activates and brings the reactants into reaction proximity by conformational movements. In the previously observed open structures the substrates bind too far apart to react, but we have captured a ternary complex with both substrates bound in a closed form of the enzyme. The closing is described in terms of a hinge between the N and C terminal TIM barrels, and a rearrangement of key loops within the C domain. The substrate specificity can now be rationalized and the structure reveals His707 as the acid that protonates the THF leaving group through a water molecule trapped in the closed active site. The substrates are correctly oriented for an in line attack by Hcy on the N5-methyl.

GRIGORY ROGACHEV, A-1853, Texas A&M University. THE ORIGIN OF CHEMICAL ELEMENTS IN THE UNIVERSE. During this first year of the grant my group focused on two nuclear reactions that play a fundamental role in nuclear astrophysics. The first one is the 12C(α,γ) reaction. It is called the "holy grail" of nuclear astrophysics because of its paramount importance for stellar nucleosynthesis. It defines the oxygen/carbon abundance ratio in the Universe. The second is the 13C(α,n) reaction, which is the main source of neutrons for the slow neutron capture (s- process) that is responsible for half of all chemical elements beyond iron. The scientific outcome of the first year grant period is listed below: Powerful method for model independent determination of the α- asymptotic normalization coefficients for the near α-threshold states using the sub-Coulomb α-transfer reactions has been benchmarked using the known natural width of the 1- state at 5.79 MeV in 20Ne. It was shown that the method is accurate and model independent. This result paves the way for application of this method for the astrophysically important reactions. The uncertainties for the 12C(α,γ) reaction cross section at Gamow energy window (~300 keV) have been dramatically reduced by showing that the cascade transitions (transitions through the excited states of 16

O) play only a minor role, contributing less than 4% to the total reaction cross section. This result is of major importance because it brings at a striking distance from reducing the uncertainty for this fundamental reaction to an astrophysically required 5% level, the goal that eluded us for 50+ years.

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The ANC of the 1/2+state at 6.356 MeV in 17O, which is dominating the 13C(α,n) reaction at 180 keV (Gamow energy for the AGB star nucleosynthesis), has been measured. Discrepancies between previous measurements have been resolved. The complete global A-matrix analysis is now in progress to provide the definitive constraint on the 13C(α,n) reaction rate that will be sufficiently accurate for stellar models.

In addition to the results mentioned above my group started development of a new detector system, Texas Active Target (TexAT) that will allow us to perform unique experiments with rare isotope beams relevant for stellar nucleosynthesis. More details on this development will be provided in the next year Progress Report, after the successful commissioning of the detector system.

DANIEL ROMO, A-1280, Texas A&M University. NOVEL STRATEGIES FOR BIOACTIVE NATURAL PRODUCT SYNTHESIS VIA β-LACTONE INTERMEDIATES AND NEW METHODOLOGY FOR ASYMMETRIC ALKYLATIONS.

In the last grant period, our research efforts were redirected from proposed total syntheses and bioinspired alkylation methodology to the unique reactivity discovered in a new class of versatile, reactive chiral intermediates, namely 'chiral unsaturated acylammonium salts' derived from commodity acid chlorides and chiral Lewis bases useful for organocascade catalysis. These readily available intermediates greatly simplify the synthesis of β-lactones and various complex heterocycles and stemmed from our previous Welch-supported catalytic, asymmetric intramolecular nucleophile catalyzed aldol-lactonlization (NCAL) process. In particular, building on our extensive studies with ammonium enolates, we recognized that unsaturated acyl ammonium intermediates could deliver these same ammonium enolates upon initial Michael addition. In the last grant period, the triple reactivity of unsaturated acylammonium salts was demonstrated by synthesis of carbocycle-fused β-lactones through a nucleophile-catalyzed Michael-aldol-lactonization (NCMAL), γ- and δ-lactams through a nucleophile-catalyzed Michael-proton transfer-lactamization (NCMPL), bicyclic γ-lactones through a Diels-Alder-lactonization (DAL), and polycyclic dihydropyranones and a dihydropyridone through a Michael proton transfer enol-lactonization.

MICHAEL J. ROSE, F-1822, The University of Texas at Austin. IMPARTING PRECIOUS METAL PROPERTIES TO FIRST ROW TRANSITION METALS BY HEAVY ATOM LIGATION. Over the course of the last year, our research into the utility of first row metals for energy-related transformations has taken shape along multiple avenues: A) use of iron hydrogenase models for H2 activation and hydride transfer, B) the attachment of nickel complexes to semiconductors for H2 generation, C) the ligation of first row metals to heavy atom donors, and D) the C–H and B–F activation by cobalt oxo/peroxo complexes. A) In the application of iron to H2 catalysis, we have optimized synthetic conditions to isolate and characterize unique iron-hydride species derived from a bio-mimetic ligand set. These iron dicarbonyl species (supported by designed ligands) exhibit reactivity properties of a precious metal, owing to its rigorously low-spin Fe(lI) configuration. Such stability facilitates spectroscopic characterization and detection of otherwise short-lived intermediates, which are critical for understanding the proposed catalytic cycle of H2 activation and hydride transfer. B) Another major advance was the attachment of a nickel-phosphine complex to a silicon semiconductor for light-driven H2 generation. Previously, we had relied on expensive Pt for this purpose, so the improvement to using a molecular nickel species (1000× cheaper) is an important advance. We have also used a strategy of steric spacing to achieve the desired coverage of molecular species on planar, earth-abundant semiconductors (Si). C) Regarding the ligation of first row metals to heavy atom donors like antimony and bismuth (Sb, Bi), we have made substantial progress. We have prepared metal complexes of molybdenum and cobalt derived from tri-alkyl antimony (SbiPr3). Presently, their spectroscopic and magnetic properties are under investigation. We are also working to isolate the metal-stable tripod R(CH2Y(iPr)2)3 [R = CH3

, Ph; Y = Sb, Bi] in order to fully stabilize transition metals for C–H activation catalysis. D) Lastly, building on our previous publication regarding the isolation of a cobalt-peroxo species, we have observed C–H activation and expanded the N4 donor set, observed C–H activation, and isolated a B–F bond activation product. All of these reports and discoveries are building a strong foundation of the PI's research program in inorganic chemistry.

MICHAEL K. ROSEN, I-1544, The University of Texas Southwestern Medical Center. 2D PHASE SEPARATED PROTEIN POLYMERS: COMPOSITION, DYNAMICS AND LIPID INTERACTIONS.

Research during this past year has shifted focus from the p-Nephrin/Nck/N-WASP system to a highly analogous system that utilizes identical types of modular protein interactions (SH2-phosphtyrosine, SH3-proline rich motif) to transmit signals in the immune system–pLAT/Grb2/SOS. This system will yield essentially identical general principles about the structure, function and regulation of membrane clusters, with the added advantage of ready translation to cellular experiments to test these principles in vivo. Work on both p-Nephrin/Nck/N-WASP and pLAT/Grb2/SOS will proceed in the future. We have shown that the pLAT/Grb2/SOS system forms clusters on supported lipid bilayers and determined the relative stoichiometries of the components. We can induce clustering by an upstream kinase cascade that phosphorylates LAT, and have reconstituted signaling downstream to actin regulatory proteins to produce membrane-bound actin filaments. These studies have revealed two important functional consequences of LAT clustering–protection of p-LAT from deactivation by phosphatases and enhancement of the specific activity of the molecules toward actin assembly at the membrane.

DANIEL M. ROSENBAUM, I-1770, The University of Texas Southwestern Medical Center. STRUCTURAL STUDIES OF ACTIVE AND INACTIVE CONFORMATIONS OF G PROTEIN-COUPLED RECEPTORS. Over the past year of Welch Foundation support, my lab has made a number of significant advances in our structural and biophysical studies of GPCRs. The orexin receptors are GPCRs in the brain that respond to the orexin neuropeptides to regulate sleep and arousal in mammals. Using lipid-mediated crystallization and protein engineering with a novel fusion chimera, we determined the high-resolution structure of the human OX2 orexin receptor bound to the drug suvorexant, the first-in-class antagonist for insomnia.

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Our structure revealed how suvorexant binds to the receptor deep into the bilayer, blocking transmembrane helix motions necessary for activation. We followed up this work by solving high-resolution structures of the human OX1R bound to suvorexant or a subtype selective antagonist. These crystal structures illuminate mechanisms for antagonists to achieve subtype selectivity, and also reveal a structured alpha-helical motif at the N-terminus that is essential for orexin activation. We are now actively pursuing structures of the orexin receptors bound to agonists and in their active conformations. For the hormone-bound complexes, we are using a covalent linkage strategy, in which an engineered cysteine residue on the receptor can form a covalent bond with a thiol incorporated into the orexin peptide hormone. To capture the active conformation, we are developing single chain antibodies that mimic a G protein and bind to the agonist-bound receptor at the intracellular surface.

We are using all of the structural data that we have accumulated to begin a computational docking and medicinal chemistry effort to discover novel orexin receptor agonists and antagonists. Finally, we developed an isotope labeling strategy in the yeast Pichia pastoris that enables incorporation of sensitive NMR probes into human GPCRs. This technology will allow us to study the dynamics of these receptors in response to different ligands, such as the natural hormone agonist and synthetic antagonists.

JOSEPH H. ROSS, JR., A-1526, Texas A&M University. MAGNETISM AND ANHARMONIC LATTICE VIBRATIONS IN CLATHRATES AND RELATED MATERIALS. This year we provided a first report of physical properties of Ba-Co-Ge clathrates, showing from magnetization, transport, and specific heat that Co substitution in the chiral structure significantly reduces the electronic pseudogap, similar to role of pressure in arresting electronic changes, but with the structure transformations only modestly affected. Also in follow-up to work on BaCuGe clathrates, we used NMR with other techniques to identify the strongly nonlinear changes in electronic behavior across the composition range of Ba8Cu6Ge40-xSix . We also examined Yb, Ba, and In substituted CoSb3 cage-structured skutterudites. These have attracted great recent attention for thermoelectric behavior as well as other exotic phases such as topological insulators. In NMR studies we examined the local configuration of the substituents, identifying the Yb neighbor magnetic satellite as a measure of conduction electron hybridization with the rare earth, and also mapping the symmetry of the conduction bands away from the donor atoms. We also continued our work on Cu2Se-related phases, extending our work to effects of Ag substituents on the structure and Cu hopping/vibrational behavior in Cu2Se and Cu2

Te. Our recently submitted work addresses the structure of the newly identified low-temperature phase, and demonstrates the impurity-band conduction characteristics due to disorder of static vacancies in this phase. Our work on magnetic-vibrational coupling in Ni-Mn-In Heusler-type materials continued, with a recent submission providing the first direct measure of the large vibrational contributions to the entropy change associated with the structure transformations. Follow-up crystallographic studies at a national lab are ongoing, as a probe of the corresponding structures.

RICK RUSSELL, F-1563, The University of Texas at Austin. INVESTIGATION OF RNA MISFOLDING DURING TRANSCRIPTION.

In the past year, we took advantage of our new understanding of the misfolded structure of the Tetrahymena ribozyme, gained over the last several years of this project, with two important papers that address how nature resolves misfolded RNAs. We found that an ATP-dependent RNA chaperone protein is able to unfold the misfolded Tetrahymena ribozyme structure, and with a series of mutations in the RNA we showed that the unfolding efficiency depends on the stability of the RNA. In this work we also showed that the RNA stability impacts the ability of the protein to engage productively with the RNA, as the rate of ATP hydrolysis also tracks with RNA stability. In the second publication we dissected the physical basis of this dependence by using single molecule fluorescence to show that the protein is unable to disrupt RNA tertiary structure and thus the dependence on global stability arises because the unfolding process is forced to start with spontaneous loss of RNA tertiary structure, which is faster for less stable RNAs. During this year we also extended our studies of nucleic acid folding to DNA, with a study of DNA junction dynamics that is currently in press at the Journal of Biological Chemistry.

SANDRA L. SCHMID, I-1823, The University of Texas Southwestern Medical Center. CONFORMATIONAL DYNAMICS AND REGULATION OF DYNAMIN.

We have successfully completed our initial goal of elucidating the role of GTP-driven conformational changes in the bundle-signaling element of dynamin for driving membrane fission. Based on our knowledge of dynamin structure, we applied molecular engineering to generate a dynamin construct stabilized in the GTP hydrolysis transition state. Transition-state dynamin can drive the formation of a stable hemi-fission intermediate, even in the absence of GTP. Thus, previous models that had proposed GTPase-driven progressive constriction and spontaneous fission once the hemi-fission intermediate was formed need revision. We propose that dynamin catalyzes membrane fission in two mechanistically distinct stages separated by a hemi-fission intermediate. This work was recently published in Nature. We are now completing a collaboration with Pat Griffin (Scripps Florida), who performed HDX mass spectrometry to identify global conformational changes in dynamin resulting from nucleotide binding in the G domain or membrane binding by the PH domain. Results from these studies have informed us as to how nucleotide-dependent conformational changes are communicated to the membrane and vice versa (whether membrane binding is transmitted to the G domain). These studies, in combination with single molecule fluorescence experiments have revealed a repositioning of the PH domain from a closed (docked against the dynamin stock) to an open (available for membrane binding) position. Human mutations in dynamin-2 limit this conformational flexibility and stabilize the 'closed' state. We are currently preparing a manuscript for submission describing these findings.

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J. MARTIN SCHOLTZ, BE-1281, Texas A&M University Health Science Center. FORCES INVOLVED IN PROTEIN FOLDING AND STABILITY.

We have made some important advances towards an understanding of the specific details of the molecular determinants of protein stability and folding. Our focus was on the forces and interactions involved in the buried parts of proteins, especially those that involved a charged or polar group. We are trying to understand how the protein interior can tolerate and accommodate polar groups buried in an otherwise unfavorable (very hydrophobic) environment. This is a very difficult experiment to accomplish because polar group burial greatly destabilizes proteins and they never fold. Our solution is to use a very stable variant of our model protein, ribonuclease Sa, such that we can introduce a polar group into the interior at a site near hydrophobic residues.

We have also designed other variants in which we place polar groups near other polar groups including both backbone and side-chains. Using the three-dimensional structures of the proteins as a guide, we select residues that are buried in the interior of the protein at sites with different properties. Side-directed mutagenesis allows us to change the DNA sequence and the resulting recombinant protein is expressed and purified. This approach allows us to alter any existing amino acid and produce adequate amounts of protein for our studies.

HANS A. SCHUESSLER, A-1546, Texas A&M University. OPTICAL STUDIES OF ULTRA COLD MOLECULAR IONS USING FEMTOSECOND AND XUV LASER RADIATION. We performed experiments on cooled molecules in ion traps. In ion trapping the quasi-equilibrium state of large mixed Coulomb crystals with over 103 ions is usually described based on an adiabatic approximation. We developed novel MD simulations which are more accurate and demonstrate this characterization method to determine the reaction-rate constant between slow acetonitrile molecules and sympathetically cooled Ne+ ions at a temperature lower than 10 K. The most fundamental candidates for precision spectroscopy are such systems as H2

+ and 4He+. For this purpose we store these ions in two separate ion traps. The used sympathetic cooling requires a similar charge-to-mass ratio of the coolant and cooled ion for reaching low temperatures. In this context we explored theoretically and experimentally the efficacy of Be+ and Mg+ as coolant ions to realize milli-Kelvin temperatures. At the same time we are developing a technique to shuffle single ions (one at a time) into the observation region. To take advantage of frequency comb lasers we also have initial results in tripling an infrared laser to the required UV wavelength for the two photon spectroscopy of H2

+. We experimentally reconstruct the laser-induced photo dissociation of H2

+ with laser pulses of central wavelength 800nm and duration of 50fs by employing a time-sliced 3D imaging technique (a measurement of all three momentum components). We have also explored impulsively aligned molecular systems for fragmentation (CO2, C2H2, CH3CN), high harmonic generation (HHG) (N2, CO2, C2H2, CH3CN) and ionization (N2, O2, CO2, CO, and C2H2

). HHG was pressure optimized providing a tenfold improvement in the yield of XUV photons.

MARLAN O. SCULLY, A-1261, Texas A&M University. QUANTUM COHERENCE EFFECTS IN CHEMICAL AND LASER PHYSICS. This past year, our group has made many discoveries and advancements as related to the foundations of quantum mechanics, novel applications of quantum coherence, development of new devices, etc Specifically, we: In a Physical Review Letters reference we showed that a collection of three-level atoms can form a tight-binding lattice in momentum space, called a superradiance lattice (SL). A SL can be extended to three (or more) dimensions where no analogous real space lattices exist, opening a door for exciting new physics. In another Physical Review Letters reference we also developed a superradiant metrology to achieve superresolving displacement measurement by encoding multiple light momenta into a three-level atomic ensemble, which dramatically increases sensitivity. In another Physical Review Letters reference we present a new quantum eraser experiment using randomly created photons from a thermal source. Experimental observations revealed a surprising nonlocal interference phenomenon. In a PNAS reference we experimentally demonstrated the single-shot remote identification of chemicals at kilometer-scale distances using random Raman lasing. This work was touted in Chemistry World, Nature, Science News, Scientific American, DieWelt, Sudduetsch, Spiegel, etc. In last year's report, we introduced the QASER. This past year, we further explored the implications of this exciting new discovery via analysis based on near-resonant QASER operation and on a multi-photon Hamiltonian obtained via a canonical transformation.

The PI would like to thank the Robert A. Welch Foundation. He was recently named the C.N. Yang Visiting Professor by the Chinese University of Hong Kong and has been selected to present the inaugural P. Branch Distinguished Lecture at the University of Maryland. The Robert A. Welch Foundation goes a long way to make such accomplishments a reality.

LAURA SEGATORI, C-1824, Rice University. PHYSICOCHEMICAL PROPERTIES OF NANOPARTICLES AT THE INTERFACE WITH BIOLOGICAL SYSTEMS. The research team continued investigating the impact of the physico-chemical properties of nanoparticles (NPs) on the autophagy system. Most nanoparticles (NPs) enter the cells through endocytosis and are found within endosomes and lysosomes. Subsequent routing to autophagosomes was observed for a range of NPs of different material and charge. Because the composition and surface chemistry of these NPs vary significantly, the nanoscale size seems to be the common denominator for accumulation into autophagosomes and induction of autophagy. The impact of NPs on downstream steps of the autophagy pathway, however, is likely to depend on other physicochemical properties, including material and charge. We investigated the impact of 2-hydroxypropyl-β-cyclodextrin (HPβCD) on the accumulation of autophagic cargo.

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We found HPβCD enhances the cellular autophagic clearance capacity, which results in reduced accumulation of protein aggregates (PLOS One. 2015). We also investigated the interface between cerium oxide NPs and the autophagy system. We focused on cerium oxide (a rare earth metal oxide with a cubic fluorite structure that contains ceria in two different oxidation states (cerium(III) and cerium(IV)) because of its interesting antioxidant properties. We tested a battery of ceria nanoparticles functionalized with different types of biocompatible coatings (N-acetylglucosamine, polyethylene glycol and polyvinylpyrrolidone) expected to have minimal effect on lysosomal integrity and function. We found that ceria nanoparticles function as autophagy activators and promote clearance of autophagic material (ACS Nano. 2014). To further elucidate the impact of charge on markers of the autophagy systems, we also investigated the impact of polystyrene nanoparticles with positive, neutral, and negative surface charge on markers of autopahgy. Our preliminary data indicate that while all polystyrene nanoparticles activate the autophagic response, positively charged nanoparticles impair lysosomal function and block the autophagic flux.

PHILIP SERWER, AQ-0764, The University of Texas Health Science Center at San Antonio. STRUCTURAL CHEMISTRY OF VIRUSES.

Analysis of biological motors is limited by the following of their characteristics in some function-driving states: (1) obscurity caused by either short life or purification-instability and (2) structural dynamism caused by thermal motion. In a model study, we use phage genetics to reduce obscurity of incompletely packaged DNA (ipDNA)-containing capsids (ipDNA-capsids) generated by the phage T3 DNA packaging motor in vivo. The ipDNA had been cleaved from an external DNA segment. Some ipDNA-capsids have a Nycodenz-impermeability-caused low density during Nycodenz buoyant density centrifugation (NLD ipDNA-capsids) and, therefore, have unbroken shells. Native gel electrophoretic sieving, together with low density, reveals shell hyper-expansion for some NLD ipDNA-capsids. Electron microscopy (1) confirms hyper-expansion up to 2.2x, although conventionally sized ipDNA-capsids are also seen and (2) reveals that 3.0 mM magnesium ATP (physiological) contracts hyper-expanded ipDNA-capsids to a radius as small as 0.38x conventional radius. ADP has much less effect and reverses most ATP-induced contraction. DNase sensitivity reveals the left ipDNA end in the entry portal. These data confirm predictions of a hypothesis proposing a back-up (type 2) cycle driven by ATP-enhanced shell dynamism.

JONATHAN L. SESSLER, F-1018, The University of Texas at Austin. MOLECULAR RECOGNITION VIA BASE-PAIRING. During this funding period, emphasis was placed on the development of new self-assembled systems based on anion recognition. Manipulations in recognition were used to trigger association and decomplexation of aggregated ensembles. Redox active systems were explored as part of a long-standing effort to understand so-called non-covalent approaches to electron transfer model system development. Currently, most work is focused on the creation of 1-, 2-, and 3-dimensional systems built up from anion recognition subunits that have shown particular promise in initial studies, viz. imidazolium macrocycles, expanded porphyrins, and tetrathiafulvalene modified calix[4]pyrroles. These anion binding subunits differ from one another in that they have, respectively, permanent cationic charge, a capability to become positively charged through protonation, and an ability to recognize anions through neutral NH-anion hydrogen bonding interactions. In the case of the expanded porphyrin systems, changes in the optical signature are seen. This has allowed the construction of dianion-tethered oligomers that act as solvent sensors in solution. The report detailing these findings has been published online in the J. Am. Chem. Soc. and will be featured on the journal cover once it appears in print. A different approach to self-assembly, wherein disulfonate binding to a tetraimidazolium macrocycle (the "Texas box") serves to create pseudorotaxanes, was also featured on a journal cover (ChemComm).

A number of other supramolecular systems were also studied and publications produced.

LIBO SHAN, A-1795, Texas A&M University. BIOCHEMICAL AND REGULATORY CONSTRAINTS OF IMMUNE SENSORS.

Proper control of immune-related gene expression is crucial for the host to launch an effective defense response. Perception of microbe-associated molecular patterns (MAMPs) induces rapid and profound transcriptional reprogramming via unclear mechanisms. Via genetic screens, we identified Arabidopsis RNA polymerase II C-terminal domain (CTD) phosphatase-like 3 (CPL3) as a negative regulator of immune gene expression. MAMP perception induced rapid and transient cyclin-dependent kinase C (CDKC)-mediated phosphorylation of Arabidopsis CTD. The CDKCs, which are in turn phosphorylated and activated by a canonical MAP kinase (MAPK) cascade. CPL3 directly dephosphorylated CTD to counteract MAPK-mediated CDKC regulation. In addition, we show that ASR3 (ARABIDOPSIS SH4-RELATED3), a plant-specific Trihelix transcription factor family, functions as a transcriptional repressor and plays a negative role in regulating pattern-triggered immunity (PTI). ASR3 possesses transcriptional repressor activity via its ERF-associated amphiphilic repression motifs and negatively regulates a large subset of PTI-induced genes. Phosphorylation of ASR3 by MPK4 enhances its DNA binding activity to suppress gene expression. Our studies provide evidence that ASR3 functions as a transcriptional repressor regulated by MAMP-activated MPK4 to fine-tune plant immune gene expression.

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BRYAN F. SHAW, AA-1854, Baylor University. ASPARAGINE DEAMIDATION IN MOTOR NEURONS: A MOLECULAR CLOCK OR A TICKING TIME BOMB. During the first year of our Welch-funded research, we made four sets of accomplishments including: (i) the biophysical characterization of mutant forms of the superoxide dismutase (SOD1) protein that causes amyotrophic lateral sclerosis; (ii) the demonstration that the net electrostatic charge of a protein (SOD1) can be medicinally targeted (e.g., via lysine acetylation) to decrease the rate of self-assembly into amyloid; (iii) the determination of the mechanism of heterodimerization between wild-type (WT) SOD1 and ALS-mutant SOD1; and (iv) the discovery that zinc-replete forms of ALS-mutant SOD1 – which are thermostable and not prone to misfolding – can undergo misfolding in the presence of an external electric field of physiological strength. Each of these accomplishments have been published and/or have been submitted for publication. Looking to the future, the most exciting result that we can report is one that is being written up now for publication. We have found a biophysical property of the SOD1 protein (i.e., the free energy of WT-ALS mutant heterodimerization) that correlates with the lifespan of patients expressing a particular ALS-mutation. We show that the free energy of heterodimerization is a predictor of life-span in familial ALS. The R2

for the correlation is 0.98. For nearly a decade, researchers have been searching for biophysical properties of ALS-mutant SOD1 proteins–for example, the free energy of folding, hydrophobicity, net charge, metal affinity, aggregation propensity–that can correlate with clinical phenotypes such as survivability (lifespan). These previous studies were unable to find a correlation of the strength that we have observed. Our results should open up a new window into understanding the molecular cause of SOD1-linked ALS.

JASON B. SHEAR, F-1331, The University of Texas at Austin. LASER-MEDIATED IMPRINTING OF BIOMATERIALS FOR REAL-TIME CONTROL OF CELLULAR ENVIRONMENTS. We have made substantial progress toward the goals of this grant in the first year of funding. A variety of protein pad compositions have been evaluated for the capacity to undergo laser-mediated imprinting, with effects of laser power, laser scan repetition number, and laser scan depth being examined. As a characteristic result, for example, we observed that BSA/gelatin hybrid pads scanned through their entire thickness with a focused titanium-sapphire laser beam undergoes ~30% decrease in thickness for one scan pass, ~45% total decrease for two scan passes, and negligible decrease for further scan passes. We have additionally examined changes in the Young's moduli for a range of protein pad compositions, and have found that depending on the conditions selected, we can either impose substantial increases in stiffness upon laser-mediated pad imprinting or avoid significant changes in stiffness. These fundamental results should be of particular value in studies of cells, such as those undergoing migration and/or differentiation, processes known to be affected by both topographical and elastic substrate cues.

While continuing our systematic evaluation of fundamental points of control in laser-mediated imprinting, we have initiated studies to examine effects of in situ imprinting of grooves on the surface of protein-based pads on alignment and elongation of a cellular model, NIFH3T3 fibroblast cells, and have observed the ability to promote consistent and substantial changes in cell morphology that differ from responses of NIH3T3 cells plated on substrates already containing grooves. Results of both our fundamental and cellular studies are currently being prepared for publication as two separate papers.

A. DEAN SHERRY, AT-0584, The University of Texas at Dallas. LANTHANIDE-BASED CEST AGENTS FOR MOLECULAR IMAGING.

The long-term goal of this research is to develop a new class of paramagnetic lanthanide complex that acts as efficient paraCEST agents and to build platform technologies that will allow direct imaging of these various physiological parameters in vivo by MRI. The key to an efficient paraCEST agent is to either extend the lifetime of a bound water molecule in these complexes into the msec range or to identify other proton exchange sites in the paramagnetic complex that have inherently slower proton exchange kinetics. Over the past several years, we have learned how to slow the rate of water exchange in lanthanide complexes over six orders of magnitude and can now modulate the rate of water exchange to produce reliable MRI sensors. One of our main biological targets this year was to develop a technique that might allow direct imaging of lactate being produced by cancer cells. Conversion of excess glucose to lactate by cancer cells (the Warburg effect) is one of the hallmarks of cancer yet we have no simple way to quantify production of lactate by a tumor in vivo other than magnetic resonance spectroscopy (MRS). For this reason, we turned our attention to developing a simple CEST imaging method to image extracellular lactate produced by tumors using a standard clinical MRI scanner. The very small chemical shift difference between the lactate -OH proton resonance and water protons make CEST detection of lactate very challenging but we have discovered a relatively simple, direct way to alter the chemical shift of the lactate -OH proton resonance by addition of a paramagnetic shift reagent. Initial experiments show that this method allows CEST detection of extracellular lactate produced by cancer cells without interference from other endogenous biomolecules.

XIAOBING SHI, G-1719, The University of Texas M. D. Anderson Cancer Center. MOLECULAR MECHANISMS OF JARID1B PHD FINGERS IN RECOGNITION OF HISTONE METHYLATION. In the past year, we have made several progresses supported by the Welch Foundation:

1. We identified ZMYND11 as a novel reader of histone H3K36me3 in a histone variant H3.3-specific manner. In collaboration with Dr. Haitao Li, we solved the crystal structure of ZMYND1 1 Bromo-PWWP domain in complex with H3.3K36me3 peptide. The structure revealed that the H3.3-dependent recognition is mediated by the encapsulation of the H3.3-specific 'Ser31" residue in a composite pocket formed by the tandem bromo-PWWP domains of ZMYND1.

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1. Functional studies in breast cancer cells revealed that ZMYND1 1 is associated with highly expressed genes, but it functions as an unconventional transcription corepressor via modulating Pol II at the elongation stage. This work was published on Nature in 2014. In collaboration with Dr. Yang Shi's group at Harvard, we found that ZMYND11 has a distinct role in different cancer types/cell lines. In HeLa cells, ZMYND11 regulates RNA splicing during transcription, and this function depends on H3K36me3 levels and its Bromo-PWWP domains. This work was published on Molecular Cell in 2014.

2. My lab is actively screening for novel readers of histone modifications. In a recent effort, we identified the AF9 YEATS domain as a novel reader of histone acetylation. Crystal structural studies revealed that AF9 YEATS adopts an eight-stranded immunoglobin fold and utilizes a serine-lined aromatic "sandwiching" cage for acetyllysine readout, representing a novel recognition mechanism that is distinct from that of known acetyllysine readers. ChIP-seq experiments revealed a strong co-localization of AF9 and H3K9 acetylation genome-wide, which is important for the chromatin recruitment of the H3K79 methyltransferase DOT1L. This work was published on Cell last year.

CHIH-KANG SHIH, F-1672, The University of Texas at Austin. QUANTUM CONTROL OF LIGHT-MATTER INTERACTIONS IN METALLIC QUANTUM STRUCTURES. In this grant reporting period, our research work was focused on: • Achieving all color plasmonic nanolasers on the same plasmonic platform using epitaxial Ag films (Nano Letters) and to use multi-color spaser to achieve non-linear light generation, thus pushing lasing beyond the plasmonic response window of silver. The later part of the work is still being investigated, in particular the understanding of the mechanism. • Completing work on probing the intrinsic optical constants of epitaxial thin Ag films on Si(lll) and carrying out direct measurement of the surface plasmon polariton (SPP) propagation length (in collaboration with Professor Xiaoqin Li, and the manuscript published in Advanced Materials. • Investigating how metallic nanostructure can be used to enhance non-linear light generation of fluorescent nanoparticle. The research result was published in Scientific Reports. • Investigation of the quantum size effect on the Pb-Au surface alloy formation. The work was published in Surface Science.

• In addition to these research activities directly relevant to the original research scope, the Welch support further allows us to venture into other activities, in particular 2D materials, including graphene, topological insulators and transition metal dichalcogenides, resulting in several publications, including one in Nature Physics, one in Nature Communications and one in Scientific Reports.

QIMIAO SI, C-1411, Rice University. THEORETICAL STUDIES OF ELECTRONIC DYNAMICS AND CORRELATIONS IN CARBON-BASED AND RELATED NANOSTRUCTURES. During this grant year, we made the following progresses: • Electronic dynamics in one dimension. Carbon nanotubes and related structures motivated this study. We rigorously calculated the dynamical correlation functions at low frequencies and nonzero temperatures in a simplified but realistic model. Our analytical results are verified by numerical calculations, and can be compared with experiments. One paper appeared in PRL. • Electronic dynamics and correlations in two dimensions. Graphene and related structures motivated this direction. We studied two pertinent theoretical models, and identified novel phases and some surprising features in the electronic and magnetic dynamics. One paper each appeared in PRL and PRB. • Quantum criticality. Such correlation effects are characteristic of low-dimensional nanostructures. We studied several experimentally relevant systems and determined the characteristics of electronic states near quantum criticality. Four papers were published, including one in Nature Materials and one in PNAS.

• Superconductivity due to electron correlations. We completed several microscopic calculations and collaborated with experimentalists to determine novel properties of superconductivity in several Fe-based systems. Three papers were published, including one in Science.

DIONICIO R. SIEGEL, F-1694. The University of Texas at Austin. ARENE OXIDATION BY PHTHALOYL PEROXIDE DERIVATIVES. In this period were developed and reported a in depth protocol using phthaloyl peroxide enabling a novel approach to installing hydroxyls into arenes through the direct replacement of C–H bonds with C–O bonds. This direct oxidation avoids the need to prefunctionalize the substrate, use precious metals, introduce directing groups, and use strong Brønsted or Lewis acids. Phthaloyl peroxide, the sole reagent used for this transformation, can be prepared readily from the commodity chemicals phthaloyl chloride and sodium percarbonate. Phthaloyl peroxide oxidizes a diverse range of arenes, and the reactions that involve its use are characterized by high functional group compatibility, which enables the hydroxylation of simple arenes as well as advanced synthetic intermediates, natural products, and other drug-like molecules forming the corresponding phenolic compounds. Notably, the detailed reaction is operationally straightforward and has no special requirements for the exclusion of oxygen and water. The natural product vinaxanthone has demonstrated a remarkable capability to promote nerve growth following injury or transplantation. In rats following total transection of the spinal cord delivery of vinaxanthone enhanced axonal regeneration, remyelination and angiogenesis at the site of injury all leading to an improved reinstatement of motor function. Through the development of a new ynone coupling reaction chemically edited derivatives of vinaxanthone have been prepared and studied for improved activity.

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The coupling reaction allows rapid access to new derivatives, wherein n ynone precursors provide n2

vinaxanthone analogs. These compounds have been tested for their ability to promote neuronal regrowth using laser axotomy, severing axonal connections in C. elegans. This precise micorsugregy using C. elegans allows a new in vivo approach for medicinal chemistry-based optimization of neuronal growth promoting compounds.

DANIEL J. SIEGWART, I-1855, The University of Texas Southwestern Medical Center. SMART, LINEAR-DENDRITIC BLOCK COPOLYMERS TO INCREASE siRNA RELEASE IN RESPONSE TO pH. We succeeded in our synthetic attempts to synthesize a series of linear-dendritic copolymers. These "smart" copolymers were found to be pH-responsive. We completed pH titrations and determined the pKa transition of the polymers, where the pKa strongly correlated to the structure. The resulting copolymers possess a very low critical micelle concentration. They are therefore highly stable materials for drug and gene delivery with the promise to release drugs in response to small changes in pH. This result is highly relevant for studies on cancer and other diseases. We also anticipate utility in understanding the fundamental mechanism of intracellular release. In years two and three of the grant, we will publish the synthetic description of the new copolymers. We will also focus on 1) completing the synthesis and characterization of an expanded array of linear-dendritic block copolymers, 2) siRNA binding studies, 3) siRNA delivery studies, 4) examining the cytoplasmic release of siRNA, and 5) elucidation of the fundamental intracellular delivery mechanism.

As a direct outcome of these studies, we have used the specific reaction methodology and/or core knowledge from this funded grant to publish 4 articles (three in issue plus one accepted), with two more currently under external review.

ALEXEI V. SOKOLOV, A-1547, Texas A&M University. APPLICATIONS OF MOLECULAR COHERENCE IN ULTRAFAST OPTICS. We generate coherent Raman sidebands by crossing two femtosecond laser pulses in a Raman-active crystal, and control spectral phases of the resultant broadband light in a precise and stable manner. The sidebands and the driving pulses are refocused back to the same crystal, in a reflection scheme that utilizes movable spherical minors, and a nonlinear spectral interferogram is produced. Spectral phases are obtained from the recorded interferogram using a numerical simulation, thus enabling retrieval of the pulsed waveform. Furthermore, by using a deformable mirror to adjust the phases, we demonstrate that our setup is capable of synthesizing controlled ultrafast waveforms. In addition, we explore the role of spatial profile shaping in nonlinear interactions of ultrafast laser beams. We investigate coherent transfer of orbital angular momentum in a PbWO4

crystal by using two time-delayed linearly chirped pump pulses. In another set of experiments, we study applications of coherent Raman scattering to microspectroscopy of chemicals, and to ultrafast nanoscopy. We describe a technique, based on plasmonic nanostructure-enhanced coherent molecular spectroscopy that may be used to explore ultrafast energy and electron transfer dynamics with nanometer spatial resolution. Finally, we investigate the origin of complex line shapes that we have discovered in surface-enhanced coherent Raman spectroscopy, and propose a model based on plasmonic phase effects and quantum chemistry calculations. Observation and measurement of these line shapes can be used as a tool in nanoscale sensing and spectroscopy.

DONG HEE SON, A-1639, Texas A&M University. DARK EXCITON IN THE ENERGY TRANSFER PROCESS OF SEMICONDUCTOR NANOCRYSTALS.

In this project year, we investigated the competitive dynamics of exciton relaxation and exciton-dopant energy transfer processes influenced by the temperature, which modifies the energetics of the competing processes. Specifically, temperature dependence of the exciton and luminescence intensities in Mn-doped CdS/ZnS quantum dots (QDs) emitting both exciton and dopant luminescence simultaneously was studied in the temperature range of 77–320 K. With increasing temperature, exciton luminescence intensity decreased as a result of the increased charge carrier trapping, similar to the usual undoped QDs. In contrast, the sensitized Mn luminescence intensity increased with increasing temperature despite the decrease in the exciton population available for the sensitization. The observed opposite temperature dependence of the exciton and Mn luminescence indicates that the exciton–Mn energy transfer rate should increase with temperature significantly more rapidly than the charge carrier trapping. Temperature shift of the bandgap of the host QD and the energy of accepting d–d transition, resulting in the variation of the donor–acceptor spectral overlap, is considered responsible for the large temperature dependence of the energy transfer rate in Mn-doped QDs. The result of this research provides clear evidence that the variation of the temperature in doped semiconductor quantum dots can modify the spectral overlap of the donor and acceptor transitions significantly to the extent that the branching ratios of the competing dynamics processes are greatly altered. Such observation may also find useful application in optical temperature sensing.

ZHOU SONGYANG, Q-1673, Baylor College of Medicine. NOVEL ACTIVITY OF THE TELOMERE REGULATOR TIN2 IN THE MITOCHONDRIA.

Of the telomerase core subunits, the RNA template TERC/TR appears abundantly and ubiquitously expressed in human cells; however, the expression of the reverse transcriptase TERT is tightly regulated. For example, TERT appears low or undetectable in most somatic cells, but expressed highly in proliferative tissues and stem cells. While many human cancers exploit the telomerase by up-regulating TERT expression and telomerase activity, in 10~15% cancers, telomeres can also be extended via a homologous recombination-based pathway termed Alternative Lengthening of Telomeres (ALT).

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Genomic studies using cancer cells from differentiated pancreatic neuroendocrine tumors and pediatric glioblastoma have revealed strong correlation between the ALT phenotype and mutations in DAXX, ATRX, and histone H3.3, indicating a possible role for these proteins in repressing the ALT pathway. We compiled a list of naturally occurring DAXX mutant alleles that have been found in human cancers, and noted that DAXX mutations have been identified in both ALT and telomerase positive cancers. We have gone on to show that endogenous DAXX can localize to Cajal bodies, associate with the telomerase complex and facilitate telomerase assembly and targeting to telomeres. Furthermore, these activities of DAXX are differentially disrupted by disease mutations located in different regions of the DAXX protein. Inhibition of DAXX by RNAi led to reduced telomerase targeting to telomeres as well as telomere shortening. These findings have revealed a novel function of DAXX in telomerase-positive cells, and suggest that DAXX dysfunction may forestall telomerase-dependent telomere maintenance. This work was published in JCS. The structural maintenance of chromosomes hinge domain–containing protein 1 (SMCHD1) contains a GHKL (Gyrases, Hsp90, histidine kinase, and MutL) domain. Originally identified as an epigenetic modifier, it was later shown to localize to the inactive X chromosome and play a critical role in controlling CpG island methylation associated with X chromosome inactivation. Recent studies of human SMCHD1 as well as the Arabidopsis thaliana SMCHD1 homologue GMI1 found recruitment of SMCHD1 to laser micro-irradiated damage sites along with DNA repair factors such as Ku70 and RAD51, suggesting an important role for SMCHD1 in double strand break (DSB) repair. Of the different types of DNA damage, DNA double strand breaks (DSBs) are considered the most detrimental, because unrepaired DSBs will lead to genome changes such as chromosomal deletion, inversion, and translocation, and ultimately growth arrest and cell death.

Using Hela cells individually knocked out (KO) for SMCHD1, 53BP1, and BRCA1 that were generated with the CRISPR/Cas9 technology, we found that the localization of human SMCHD1 to DNA DSB lesions was regulated by 53BP1 but not BRCA1. Upon DSB induction, formation of 53BP1 foci, not BRCA1 foci, was defective in SMCHD 1 KO cells, indicating dysregulated DNA damage response and repair in these cells. Furthermore, RNAi depletion of SMCHD1 decreased non-homologous end joining (NHEJ) but enhanced homologous recombination (HR) mediated DSB repair. Our data place SMCHD1 downstream of yH2AX foci formation, where it contributes to the adoption of DSB repair mechanisms (NHEJ vs. HR), adding further evidence to the complex nature of DNA damage response and repair pathways. Interestingly, SMCHD 1 has also been reported to be enriched at long telomeres, suggesting possible function in global chromatin structure maintenance in addition to X chromosome inactivation. In fact, telomeres are naturally occurring DSBs, and require the protection and capping by a network of factors. Our study highlights the novel function of a factor that may also participate in telomere maintenance. This work was reported in JBC.

JOHN F. STANTON, F-1283, The University of Texas at Austin. STUDIES IN QUANTUM CHEMISTRY. Welch-supported research during the 2014-2015 funding period was carried out in many areas, ranging from fundamental investigations of molecular structure (that were, necessarily, carried out with the collaboration of experimental spectroscopists), molecular dynamics, fairly esoteric areas of atomic and molecular physics, molecular spectroscopy, and quantum chemical method development. We are particularly proud of our implementation of the so-called coupled cluster singles, doubles, triples and quadruples (CCSDTQ) method, which was articulated as one of the most important research goals of our Welch research in the last proposal. Together with its approximation known as CCSDT(Q), this method, which offers nearly quantitative solutions of the electronic Schroedinger equation for many (arguably most) molecules in the vicinity of their lowest-energy geometry, will eventually become the de facto standard for accurate calculations. The reason that it does not yet enjoy this status is simply due to computational cost. While exploitation of "Moore's Law" (advances in computer technology) will make the method more accessible, algorithmic improvements have sorely been needed. Our work that was published in late 2014 does much to address the latter; we have achieved speedups of roughly five to a hundredfold relative to existing implementations. In terms of applications of theory, we have worked on studies of several molecules that have received significant attention in recent years. For example, the so-called Criegee intermediate (H2

COO) - believed to play an important role in organic chemistry and also to mediate climate effects through interactions with atmospheric aerosols - has been studied, particularly a process by which this curious species might be generated in the vicinity of lightning strikes. Other work has focused on carbenes - a class of molecules important to organic chemistry - and detailed "inner shell" processes in small molecules.

MIHAELA C. STEFAN, AT-1740, The University of Texas at Dallas. POLYTHIOPHENE BLOCK COPOLYMERS: A SYSTEMATIC INVESTIGATION OF MORPHOLOGY – OPTOELECTRONIC PROPERTIES DEPENDENCE. During the 5th year of this proposal we have synthesized a novel liquid crystalline semiconducting block copolymer containing semiconducting polythiophene and a thermothropic methacrylate. An azobenzene liquid crystalline mesogen, 6-(4-((4-methoxyphenyl)diazenyl)phenoxy)hexyl methacrylate (MMAZO) was incorporated into a block copolymer with semiconducting poly(3-hexylthiophene) (P3HT). The synthesis was performed by a combination of Grignard metathesis (GRIM) and atom transfer radical polymerization (ATRP) techniques. The composition of synthesized copolymers was determined from 1

HNMR analysis. The P3HT block/random copolymers containing thermotropic liquid crystalline segments were expected to bring unique self-assembly and opto-electronic properties. The field-effect mobilities of the synthesized P3HT copolymers were measured in organic thin film transistors (OTFT). The surface morphology of the P3HT copolymer films upon annealing was investigated by tapping mode atomic force microscopy (TMAFM).

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The transition of liquid crystalline mesophase in response to the temperature for the P3HT copolymers was investigated by differential scanning calorimetry (DSC) and polarizing optical microscopy (POM). Relatively high hole mobilities were measured for the synthesized block copolymers even at a low content of semiconducting P3HT block (25.9 – 50.5 mol-% P3HT). These relatively high mobilities can be explained by the assembly of a the P3HT block into highly ordered crystalline domains upon crystallization from the liquid crystalline mesophase of PMMAZO which most likely generated densely packed, well aligned nanofibrils of P3HT. This assured the formation of extended carrier transport pathways in phase-separated block copolymers despite the second block being insulating, leading to remarkable electronic properties in OFET devices with favorable structural morphology in thin films especially on the surface treated devices.

KEITH J. STEVENSON, F-1529, The University of Texas at Austin. SYNTHESIS OF MESOPOROUS CARBON AND METAL OXIDE ARCHITECTURES. Over this grant period we have continued to explore new approaches for preparing nanostructured, mesoporous carbons, metal oxides and transition metal phosphates such as LaCoO3,LaxSri1-xCoO3 and Li3V2(PO4)3. New oxide and phosphate materials with unique valence states have been prepared by hydrothermal synthesis; while nanostructured as LaCoO3, LaxSr1-xCoO3, LaFeNiO3 have been prepared using reverse phase precipitation in collaboration with Prof. Keith P. Johnston. Both methods allowed us to tune micro- and nano-crystalline phase domains within the metal oxides to exert influence over materials properties including, optical, ionic and electrical conductivity. The oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) mechanisms of both proteins and metal-oxides supported nitrogen doped nanocarbons supports have been investigated in several studies. A complex surface-mediated ORR mechanism involving a dual site reduction has been elucidated for metal-oxides supported nitrogen doped carbons. A new oxygen defect mediated OER mechanism was discovered for LaxSr1-xCoO3. Nitrogen doped nanocarbons have also allowed for highly quantitative detection of glucose, FAD, and NADH due to their unique catalytic activity. Finally, we have also developed several new electrodeposition methods for depositing thin film metal chalcogenides (MoS2, MoSe2

and Se).

PAUL D. STRAIGHT, A-1796, Texas A&M University. IDENTIFICATION OF ANTIBIOTIC RESISTANCE AND MODIFYING ENZYMES FROM BACTERIAL COMPETITIVE INTERACTIONS. 2014-2015 was the final year of funding for this Welch Research grant. Our main goals were to identify the surfactin hydrolase enzyme and to develop tools for discovery of antibiotic resistance mechanisms. Our first objective was met very early in the funding period, as we identified the surfactin hydrolase and published our findings in PNAS. Subsequent work on this protein was very challenging. The enzyme is secreted by Streptomyces sp. Mg1, which has a very high GC (-72% GC) genome and releases hydrolytic enzymes into soils. These basic facts challenged the cloning, expression and purification of active, soluble protein in quantities sufficient for enzyme assays and structural studies. We have made progress on purification of active enzyme, but not rapidly enough to publish this work before the end of the funding period. Our aim is to publish a report on this protein in the coming year. Our second objective has developed into a robust project for antibiotic resistance. Recently, we submitted a manuscript that details a new mechanism of resistance to a class of linear polyketide molecules that inhibit bacteria by an unknown mechanism. Our manuscript shows that the antibiotic causes lysis and degradation of B. subtilis, but that resistant clones arise among the lysed materials. The resistant cells activate a signaling pathway, either temporarily (heteroresistance) or by fixation of mutations in the signal receiving proteins. The striking finding is that the signaling pathway activates specific resistance to the antibiotic and also activates motility and biofilm formation. This work shows the dramatic changes that antibiotic resistant strains of bacteria undergo for survival. In addition to this work, we have scanned over twenty pairings of B. subtilis with strains of Streptomyces and categorized the findings by morphology and imaging mass spectrometry. One of the interactions reveals a dramatic pattern or antibiotic production and resistance between species. I anticipate this work will be suitable for publication before December of this year.

We are grateful to the Welch Foundation for funds to stimulate this work. Our forthcoming publications will continue to recognize the contribution of the Welch Foundation to our research.

WU-PEI SU, E-1070, University of Houston. DIRECT PHASING IN MACROMOLECULAR CRYSTALLOGRAPHY. We have proposed a new iterative transform method to solve the X-ray phase problem for protein crystals. It is based on the fact that the electron density is constant in the solvent region. Starting from random phases, the algorithm may generate the correct phases after tens of thousands of iterations of Fourier transform using only the diffraction data of a native crystal. The success has been demonstrated for several crystals with high solvent content. Some of them are very large proteins such as the photosynthetic reaction center. As the solvent content approaches 50%, however, the method becomes less effective and a convergent solution may not be reached within a reasonable amount of computer time. Before solving this problem in a fundamental way, we have explored our method as an improved molecular replacement method. The conventional molecular replacement method sometimes runs into problem due to insufficient structural similarity between the template and target proteins. The template must normally represent a large fraction (usually more than 50%) of the structure and have a core whose atomic coordinates are superimposable within approximately 1-2 Angstroms root mean square deviation of the target structure. By starting with a template structure instead of a random structure, our method seems to work for several structures which defy a solution within the conventional molecular replacement method. Compared to some alternate methods which usually are very expensive and computer intensive as they involve quantum chemical force field calculations, our enhanced molecular replacement calculations can be carried out on a laptop.

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JEFFREY J. TABOR, C-1856, Rice University. CHARACTERIZING THE LIGAND BINDING PROPERTIES OF BACTERIAL SENSOR HISTIDINE KINASES FROM THE HUMAN GUT.

Our Welch-supported research project has been very successful this year. First, we have successfully expressed a TCS (BAD_0569/8) from a bacterium enriched in the obese gut (Bifidobacterium adolescentis) in E. coli and screened it against more than 50 metabolites enriched in the obese gut to identify that it is activated by L-methionine, which is an obesity biomarker. We have also characterized a poorly understood family of carbohydrate sensing TCSs (hybrid TCSs, or HTCSs) from Bacteroidetes bacteria that are also enriched in obese gut environments in E. coli, which has never been demonstrated before. We developed a new method to identify the output promoters regulated by HTCSs by expressing the DNA binding domain of the HTCS in E. coli and expressing candidate promoters from Bacteroidetes upstream of GFP. We used this method to show, for the first time that the response of the HTCS BT_1754 to fructose is exceptionally sharp (i.e. has a high Hill coefficient). Such a measurement has never been made before, and suggests a possible reason for the unique evolutionary architecture of HTCSs. We are exploring the origins of this phenomenon and whether it is present in other HTCSs. We are currently performing more rigorous investigations of BAD_0569/8 sensing, and applying the results above to characterize the input ligands sensed by other TCSs, and HTCSs enriched in the obese gut. This work will continue to bring us toward our ultimate goals of understanding the biochemistry of these interactions, understanding host microbe chemical signaling in the gut, and developing new diagnostics and therapeutics for obesity.

UTTAM K. TAMBAR, I-1748, The University of Texas Southwestern Medical Center. STEREOSELECTIVE ALLYLIC FUNCTIONALIZATION OF OLEFINS.

The functionalization of unsaturated hydrocarbons with nucleophiles has emerged as an attractive strategy for converting simple starting materials into more complex and more valuable products with functional groups. Based on our initial proposal, we developed a copper-catalyzed selective allylic alkylation of unactivated olefins with Grignard reagents to generate internal olefins with high E-selectivity (Figure 1). The transformation is compatible with several functional groups. In the current budget year, we extended this mode of reactivity to the regioselective and diastereoselective aminoarylation of 1,3-dienes (Figure 2). Through this reaction, unactivated dienes are simultaneously functionalized with carbon- and nitrogen-based groups. These results represent a general platform for the selective functionalization of many classes of unsaturated hydrocarbons.

YIZHI JANE TAO, C-1565, Rice University. CATALYTIC MECHANISM OF ASTROVIRUS RNA REPLICATION. Human astrovirus (HAstV) is a leading cause of viral diarrhea in infants and young children. It is also associated with other serious presentations such as nephritis, hepatitis, and encephalitis, although little is known about the mechanistic basis of the disease. The capsid protein (CP) of HAstV is synthesized as a 90 kDa precursor (VP90) that can be divided into three domains: a highly conserved N-terminal domain, a hypervariable domain, and a highly acidic C-terminal domain. Maturation of the HAstV requires proteolytic processing of the astrovirus CP at both inside and outside of the host cell. As a consequence, infectious virion of the astrovirus contains three predominant protein species with molecular weights of approximately 34 (VP34), 27/29 (VP27/29), and 25/26 (VP25/26) kD, respectively. Despite the biomedical significance of HAstV, difficulties with in vitro cell culture and recombinant capsid production pose serious challenges to detailed structural characterization. In this grant year, we have determined the crystal structure of the HAstV shell fragment (i.e. aa71-415), which is derived from the highly conserved N-terminal region of VP90. HAstV-shell exists as a monomer and each molecule contains two domains: an S domain which adopts the typical jelly-roll n-barrel fold and a P1 domain which has the appearance of a squashed β-barrel consisting of six anti-parallel β-strands.

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Mapping proteolytic cleavage sites for capsid maturation shows that Arg394 and Ala314

are situated in two highly flexible loop regions exposed on the capsid surface. Further capsid assembly studies using recombinant proteins and negatively staining electron microscopy demonstrated that both fill-length VP90 (aal -782) and VP70 (aal -647) can form virus-like particles (VLPs), suggesting that the acidic domain is dispensable for capsid formation. Our high resolution crystal structure of the HAstV-shell has substantially enhanced our understanding of the HAstV capsid assembly/maturation process and has yielded testable hypotheses as to how virus infectivity is acquired through the proteolytic processing of the capsid. Our work will also have important application in the development of astrovirus vaccines using stabilized capsids.

JONATHAN R. TERMAN, I-1749, The University of Texas Southwestern Medical Center. CHEMISTRY AND ENZYMOLOGY OF MICAL FAMILY OXIDOREDUCTASES. The chemical modification of specific amino acid residues is a critical means to alter the biological activity of proteins. Post-translational modifications such as the kinase-mediated phosphorylation of amino acids alter the activity of specific proteins in a reversible manner. Recently, the oxidation of specific amino acids has also become appreciated as another key mechanism in which to modify protein function – but the enzymes that mediate these oxidation-reduction (Redox) reactions are poorly defined. Interestingly, we have identified a novel family of proteins, the MICALs, whose members are similar at the amino acid level to Redox enzymes. Our investigations of these proteins over the past few years with the support of the Welch Foundation has revealed (as described by others) a "...completely new mechanism" and ". . . adds to the list of posttranslational modifications that effect the regulation of cellular behavior".

Our work using Welch Foundation support also reveals that this new mechanism is reversible - and this is accomplished by a family of enzymes called MsrBs (also called SeIRs). Specifically, our work reveals that MICAL stereo-specifically oxidizes a polymerized form of the cellular protein actin to generate actin Met-44-R-sulfoxide and MsrB/SeIR reverses these effects both in vitro and in vivo. Our work is thus the first to discover that the interconversion of specific Met/Met(R)O residues is a precise means to control protein function, identifying a novel reversible post-translational modification and redox regulatory system. Now, over the past year, we find that MICAL synergizes with another protein called cofilin to exert its effects. Strikingly, this synergy is Redox-dependent - in that MICAL oxidizes polymerized actin, which then recruits cofilin, and together their combined effect accelerates both proteins action by over an order of magnitude. These results identify a new type of biochemical synergy underlying biology.

ISABELL THOMANN, C-1825, Rice University. ANVANCED FEMTOSECOND OPTICAL IN SITU PROBES FOR PHOTOCATALYSIS. In parallel to instrument development, we have devised, modeled, fabricated and characterized photoelectrodes for solar water splitting, as test samples for our instrument. Our manuscript "Direct plasmon-driven photoelectrocatalysis" has been accepted for publication in Nano Letters. Further manuscripts are in preparation: "Photon management in two-dimensional metal dichalcogenides", "Fabrication of MoS2 nanodisk arrays using nanosphere lithography", "Alumina template assisted sub-100 nm nanoarray fabrication for direct plasmon-driven photocatalysis". As additional testbed samples we decided to use nanoparticles in solution, such as MoS2. The left figure shows a stimulated Raman scattering (picosecond pump and femtosecond probe) signal from MoS2

in ethanol (red) versus pure ethanol (black) at high wavenumbers. We are working to expand the capabilities of our system to detect low wavenumbers, relevant for many catalytic reactions. Simultaneously, we work on installing a third beam (femtosecond pump). The right figure shows a first transient absorption signal from toluene between the femtosecond pump and probe beams that we hope to combine with the picosecond pump beam.

RANDOLPH P. THUMMEL, E-0621, University of Houston. 6-5 CHELATORS: A NEW PARADIGM IN POLYDYRIDINE CHEMISTRY. A series of Ru(II) complexes were prepared involving a tetradentate equatorial ligand and two 4-substituted pyridines as the axial ligands. All the complexes showed activity towards water oxidation. Investigation of their catalytic behavior and electrochemical properties suggests that they may follow the same catalytic pathway as the prototype [Ru(dpp)pic2]2+

involving a seven-coordinated [Ru(IV)O] intermediate (dpp = di-(2-pyridyl)- 1,10-phenanthroline, pic = 4-methylpyridine).

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A series of tetradentate ligands related to ppq (ppq = 8-(1",10"-phenanthrol-2"-yl)-2-(pyrid-2'-yl)quinoline) have been synthesized. Co(II) complexes were prepared from these ligands and characterized by UV-vis and mass spectroscopy, cyclic voltammetry, and X-ray analysis. The light-driven H2-evolving activity of these Co complexes was evaluated under homogeneous aqueous conditions. Cyclic voltammograms showed a significant catalytic current for H2 production in both aqueous buffer and H2O/DMF medium. A combined experimental and theoretical study suggests a formal Co(II)-hydride species as a key intermediate that triggers H2 generation. We have discovered that FeC13

reacts with ppq to provide a µ-oxo-bridged dimer that is quite stable in aqueous solution and in the presence of Ce(IV) as a sacrificial oxidant produces oxygen at a very fast rate. We continue our fruitful collaborations with the group of Etsuko Fujita at Brookhaven National Laboratory and Jacek Waluk at the Polish Academy of Sciences.

CHIN-SEN TING, E-1146, University of Houston. STUDY OF SUPERCONDUCTIVITY AND RELATED SUBJECTS IN STRONGLY CORRELATED ELECTRON SYSTEMS. Considering the coexistence of the 2×1 colinear spin-density-wave (SDW) and superconductivity (SC) with the S± pairing symmetry in iron-pnictide superconductors like BaFe2-xCoxAs2 CaFe2-xCoxAs2 and Ba1-xKxFe2As2, we developed an improved two orbital-model which breaks the symmetry of the tetragonal point group by lowering it from C4 to D2d for the purpose to compare with the angular resolved photoemission experiments. It properly describes the electronic structures of both electron and hole doped compounds. In order to compare with the experiments we performed a comprehensive investigation of the evolution of the Fermi surface (FS) topology in the presence of the SDW order as the doping is changed. Based on this model, the pairing symmetries in heavily electron doped BaFe2-xCoxAs2 and KyFe2Se2 have been studied. We find a unified description of the evolution from s±-wave pairing (2.0 <n<2.4) to d-wave pairing (2.4 <n<2.5) as a function of electron filling with n=2+x and x=y/2. In the crossover region a novel time-reversal symmetry breaking state with s±+ id pairing symmetry emerges. A real-space study further shows that when the impurity scattering effects of Co dopants are taken into account in BaFe2-xCoAs2, the superconductivity is completely suppressed for n > 2.4. This preempts any observation of d-wave pairing in this compound, in contrast to KyFe2Se2. We also examined the phase diagram of the phosphorous (P)-doped BaFe2(As1-xP)2 compound as a function of x by using the lattice Bogoliubov-de-Genes equations, and the magnetic ground state of superconducting Eu(Fe1-

xIrx)2As2 (x = 0.12) by the first principle calculations. These results are compared successfully with experiments. In addition, we studied several related subjects, such as the possible Z2

topological order in FeSe based superconductors, the effect of nearest neighboring Coulomb interactions on the spin-polarized-current order in bilayer graphene, and the interaction driven quantum phase transition in systems with fractional quantum Hall effect.

FRANK K. TITTEL, C-0586, Rice University. APPLICATION OF MID-INFRARED QUANTUM CASCADE AND DIODE LASERS TO HIGH-PRECISION ATMOSPHERIC TRACE GAS MONITORING. During this grant year we concentrated our efforts on three projects that involve QCL based sensor systems suitable for high precision atmospheric trace gas monitoring. Simultaneous atmospheric nitrous oxide, methane and water vapor detection using a continuous wave (CW), distributed feedback (DFB) quantum cascade laser (QCL) based absorption sensor system was demonstrated. A 7.73-µm CW, DFB QCL with its wavelength scanned over a spectral range of 1296.9-1297.6 cm-1 was used to simultaneously target three neighboring strong absorption lines, N2O at 1297.05 cm-1, CH4 at 1297.486 cm-1 , and H2O at 1297.184 cm-1 . Minimum detection limits of 1.7 ppb for N2O, 8.5 ppb for CH4, and 11 ppm for H2O were achieved with a 2-s integration time for individual gas detection. The recent development of long wavelength QCLs made it feasible to use the quartz enhanced photoacoustic spectroscopy (QEPAS) technique in the THz spectral range by employing a custom-made quartz tuning forks (QTF) with a sufficiently large space separation between the two QTF prongs to allow optimized THz radiation beam focusing, thereby reaching a detection sensitivity level comparable with the best results reported in the mid-IR. Moreover, an innovative spectroscopic technique, called I-QEPAS was recently demonstrated and potentially may lead to the realization of sensors with ppq detection limit. The I-QEPAS method has been used to detect CO2, reaching a sensitivity of 230 ppt with 10 s averaging time and a corresponding normalized noise equivalent absorption of 2.5 × 10-10 Wcm-1/Hz1/2. Furthermore, a single-QCL based absorption sensor for the simultaneous detection of atmospheric CH4 and N2

O at ~7.8 µm using a novel compact multi-pass gas cell was demonstrated.

ZACHARY J. TONZETICH, AX-1772, The University of Texas at San Antonio. FUNDAMENTAL COORDINATION CHEMISTRY OF BIOLOGICALLY RELEVANT SMALL MOLECULES. We have made significant progress over the last year in understanding the reactivity and structure of transition metal compounds containing small sulfur-based ligands. In work with synthetic iron(II) hemes, we have quantified the binding affinity of the hydrosulfide ion (HSˉ) to several different meso-substituted porphyrinates. For the prototypical tetraphenylporphyrin (TPP), the binding constant of HSˉ to iron(II) in THF was measured at logKa = 5.3. We have also structurally characterized the [FeII(SH)(TPP)]ˉ complex as its tetrabutyl ammonium salt and recorded the first ever electrochemical data on such a compound. Our findings demonstrate that the binding affinity of hydrosulfide to iron(II) hemes varies in response to the electronic characteristics of the porphyrinate ligand. More electron-withdrawing porphyrinates were found to lead to stronger binding, so much so that an unprecedented hydrosulfide-bridged species, [Fe2(µ-SH)(F8TPP)2]ˉ, was detected with the fluorinated TPP ligand. Correspondingly, use of more electron-donating porphyrinates such as tetramesitylporphyrin lead to weaker binding. In addition to the binding studies, we have also examined the reactivity of [Fe(SH)(TPP)]ˉ with the biologically relevant molecules NO, O2, and 1,2-dimethylimidazole. These studies demonstrated that HSˉ is readily displaced by NO but not by imidazole.

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One-electron oxidation of [Fe(SH)(TPP)]ˉ produces the unstable iron(III) hydrosulfide complex, which we have studied previously. In tandem to our work with iron(II), we have also investigated the chemistry of gallium(III) porphryinates with sulfur-based ligands. Gallium(III) has a very similar ionic radius to iron(III) and is therefore a good structural analog for its complexes. We have succeeded in synthesizing the first examples of Ga(III) porphyrinates containing hydrosulfide, ethane thiolate, and benzene thiolate ligands. We have also obtained the crystal structure of [Ga(SH)(TPP)], which is the first structural model for the putative [FeIII

(SH)(TPP)] species.

THOMAS M. TRUSKETT, F-1696, The University of Texas at Austin. LIQUIDS NEAR INTERFACES: SINGLE-MOLECULE AND COLLECTIVE DYNAMICS.

We completed research this year that provides insights into the structure and dynamics of molecular liquid and complex fluid systems (e.g., nanoparticle and colloidal suspensions) where interfaces play an important role. In two related studies, we used novel computational "inverse" methods to design simple, interacting particle systems to assemble into targeted structures (e.g., diamond or simple cubic lattices in 3d; square and honeycomb lattices in 2d). A third investigation introduced a new statistical mechanical approach for detecting and quantifying real-space clustering in colloidal or molecular fluids based on Fourier-space data from the experimental static structure factor (i.e., pair correlations). Two more studies used a Fokker-Planck equation-based approach to characterize and understand the relationship between position-dependent dynamics and inhomogeneous structure in complex fluids: one focusing on dynamics in the solvation shell of a tagged, diffusing particle and the other examining dynamics in solvation shells adjacent to rigid confining boundaries.

The differences in the behaviors of equilibrium and supercooled fluid states were also studied. Other investigations explored how to design novel dispersants for stabilization of oil-in-water dispersions and foams, e.g., using "grafted through" polymer-functionalized iron-oxide nanoparticle clusters. To understand how the various dispersants perform under conditions relevant for deep-sea oil release, the mechanism of droplet formation was experimentally characterized as a function of dispersant type, concentration, and jet velocity. Finally, new web-based statistical mechanical tools–which use novel liquid-state theories that our group recently developed–were introduced for designing colloidal interactions to achieve targeted properties.

FRANCIS T.F. TSAI, Q-1530, Baylor College of Medicine. STRUCTURAL AND MECHANISTIC STUDIES OF ATP-DRIVEN PROTEIN MACHINES. The heat-shock protein of 90-kDa (Hsp90) is an evolutionary conserved, ATP-dependent molecular chaperone essential for the folding of a vast majority of signaling and tumor promoting proteins. It is known that Hsp90 is a homo-dimer adopting different three-dimensional structures: a wide-open, V-shaped conformation in the apo state, and a closed dimer when ATP is bound. Despite the wealth of structural and biochemical data, it remains unclear how Hsp90 senses the bound nucleotide and facilitates dimer closure. To address this issue, we determined the atomic structures of the N-domain of mitochondrial Hsp90 (mtHsp90N) required for nucleotide binding in the nucleotide-free and ADPNP-bound state at 1.85 Å and 1.82 Å resolution, respectively. Unexpectedly, nucleotide-free mtHsp90N

forms a previously unobserved coiled-coil dimer in the crystal, as does intact mtHsp90 in solution, revealing a novel intermediate conformation that could precede dimer closure. Strikingly, in the absence of nucleotide, mtHsp90 exists in an autoinhibited state that is relieved by ATP. We find that ATP binding results in a dramatic change in local structure leading to the formation of a closed-state dimer essential for protein folding. Our results challenge the prevailing view of the Hsp90 conformational cycle, and suggest a mechanism how ATP binding-induced changes in local structure effect globally Hsp90 conformation critical to its chaperone function.

BENJAMIN P. TU, I-1797, The University of Texas Southwestern Medical Center. SELECTIVE REGULATION OF AUTOPHAGY BY METABOLIC STATE.

Using prototrophic strains of yeast, we discovered when cells are switched from a rich to minimal culture media that is still fully capable of supporting growth, they induce autophagy as a means of cellular homeostasis. Autophagy induced under these conditions is specifically dependent on a conserved complex of three proteins, Iml1p, Npr2p, and Npr3p. The human ortholog of Npr2p lies in a genomic region that is frequently deleted in cancers, and has been described as a tumor suppressor. Notably, yeast npr2∆ mutants exhibit dysregulated growth reminiscent of cancer and recent studies place the Npr2-containing complex (also known as GATOR1) as an upstream negative regulator of TORC1. In the past year, we have investigated the metabolic properties of npr2∆ mutants to learn what TORC1 is doing to cellular metabolism. We determined that Npr2-deficient cells exhibit a metabolic state that is very distinct from WT cells. Instead of accumulating glutamine, npr2∆ cells consumed substantial amounts of glutamine to satisfy their demands for nitrogen, and maintained high S-adenosylmethionine (SAM) concentrations to fuel growth. Moreover, in normal cells, methionine addition stimulated glutamine consumption for biosynthesis of nitrogenous metabolites, showing how a sulfur amino acid cue is integrated with nitrogen utilization. These data reveal the metabolic basis by which the Npr2-complex regulates homeostasis and demonstrate a key function for TORC1 in regulating the synthesis and utilization of glutamine as a nitrogen source. Collectively, over the funding period we have shown that methionine and SAM constitute a key gauge of cellular metabolic state and amino acid sufficiency. This discovery has significant implications for our understanding of the regulation of cell growth and lifespan by amino acids. We will continue to investigate the role of Npr2 in the regulation of cell growth, metabolism, and signaling under different nutritional contexts.

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ADAM R. URBACH, W-1640, Trinity University. PROTEIN RECOGNITION AND LABELING VIA SUPRAMOLECULAR PROTEASE INHIBITION.

(1) The discovery of the highest affinity synthetic receptor-peptide complex (cucurbit[8]uril•Tyr-Leu-Ala, 7nM) was published in JACS and highlighted as a JACS Spotlight article and as a Science Concentrate in C&E News. (2) The development of a resin coated with cucurbit[7]uril (Q7) groups and used for isolating native proteins from serum was completed and submitted. (3) We found that conjugating tetramethyl rhodamine to Q7 improves solubility and decreases nonspecific adsorption. Guest binding to the conjugate (Q7R) induces an increase in visible absorbance and a decrease in fluorescence intensity and fluorescence lifetime, and thus Q7R can be a turn-on or turn-off sensor and a probe for fluorescence lifetime imaging. Binding affinities to Q7R and to Q7 are identical across the nM to uM range of dissociation constants, and guest binding can be sensed at low nM concentrations. (4) We found that Q7-binding enhances the mass spectrometry signal of peptides in general and can increase the coverage of peptide sequencing obtained via collision-induced dissociation (tandem MS-MS).

KOSAKU UYEDA, I-1720, The University of Texas Southwestern Medical Center. BIOCHEMICAL MECHANISM OF THE GLUCOSE SENSING AND REGULATION OF ChREBP ACTIVITY.

ChREBP-dependent gene transcription is regulated by ChREBP trafficking between nucleus and cytoplasm by altered efficiency of ChREBP binding to carbohydrate responsive elements in target genes. The N terminal region of ChREBP (amino acids 1-250) of ChREBP is responsible for the glucose sensing and nuclear/cytosol localization of ChREBP. 14-3-3 proteins form a heterodimer with ChREBP and play important roles in the nuclear/cytosol trafficking of ChREBP. Recently we discovered certain metabolites in liver play critical roles in the trafficking, and we demonstrated that ketones in the liver play dual roles in activation of ChREBP export and inhibition of import. More recently we found that AMP also serves the similar role in the regulation but the biochemical mechanisms are different from the usual mechanism of AMP activation of AMPK. In contrast, AMP stimulates -14-3-3 heterodimer formation by binding directly to ChREBP and inhibits the nuclear localization of ChREBP in rat liver fed with a high fat diet. We will continue to investigate the mechanisms of glucose sensing at the molecular level using X-ray crystallography.

AMBRO VAN HOOF, AU-1773, The University of Texas Health Science Center at Houston. EXOSOME ACTIVATION BY THE ATPASE AND POLY(A) POLYMERASE ACTIVITY OF THE TRAMP COMPLEX. We proposed to characterized how these two subunits interact to form the TRAMP complex, disrupt the interaction and finally characterize the functional consequences of this interaction. We have completed large parts of this project. Specifically, using in vivo and in vitro approaches we have shown that a 20 amino acid peptide of the poly(A) polymerase is required and sufficient for interaction with the ATPase both in vitro and in vivo. Furthermore, we have shown that disrupting this interaction has no effect on growth and only modest effects on TRAMP function. During year three we studied the effect of disrupting this interaction on specific RNA processing and degradation events, by Northern blotting and qrt-PCR.

During the no-cost extension period of this project we have completed the confirmation that specific snoRNA processing events are affected when the assembly of TRAMP is disrupted. To more globally analyze the effect on TRAMP and exosome dependent RNA processing events, we analyzed RNA from our mutant and wild-type strains by transcriptome sequencing. We just received the data and are still in the process of analyzing it, but preliminary analyses indicate that the most strongly upregulated transcripts in the TRAMP assembly mutant are dominated by the known TRAMP substrates, rRNA and snoRNA.

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YIHONG WAN, I-1751, The University of Texas Southwestern Medical Center. BIOCHEMICAL CHARACTERIZATION OF PAFAH REGULATION BY MACROPHAGE VLDLR.

During the second year of our studies supported by the Welch Foundation, my laboratory has further investigated the cellular and biochemical mechanisms for how maternal VLDLR regulates milk PAFAH levels and prevents neonatal inflammation. In addition to characterizing how Reelin and Dab2 mediate VLDLR regulation of PAFAH expression, we have found that the expression of HMG CoA reductase is elevated in the VLDLR-/- lactating mammary gland compared to WT control gland. In accordance to this observation, LC-MS analyses show that the levels of cholesterol precursors in the mevalonate pathway are increased in the milk from VLDLR-/- moms. These findings suggest that novel cholesterol-related factors may contribute to VLDLR regulation of macrophage function and milk immunity. We have also found that VLDLR functions crosstalk with mTOR signaling. Moreover, our investigations of VLDLR- and PPARγ-deficient mice have inspired us to identify additional factors, both maternal and neonatal, that serve as key regulators of the milk-neonate axis to prevent neonatal inflammation.

Using neonatal alopecia as visual readout, we have identified maternal factors such as the adipokine adiponectin as an important regulator of milk quality (Endocrinology, 2015), as well as offspring factors such as the critical mitochondrial complex I subunit NADH: ubiquinone oxidoreductase iron-sulfur protein 4 (Ndufs4) as an important regulator of the postnatal metabolic adaptation to the normal milk from WT mothers (Cell Metabolism, 2014). By combining in vivo mouse genetic and pharmacological models, in vitro cell-based assays, and biochemical analyses such as metabolomics profiling, our future investigations supported by the Welch foundation will further enhance our understanding of the metabolic control of lactation and biochemical regulation of inflammation.

JIN WANG, Q-1798, Baylor College of Medicine. PLASMON ASSISTED PHOTONANOMEDICINES FOR CANCER THERAPIES. The ultimate goal is to advance current drug delivery technology and improve cancer therapies. With the Welch support, we are developing new drug delivery strategies based on new chemistry and plasmon effect. We reported a fabrication strategy for monodisperse nanoparticles with 15, 23, or 30 nm in diameter. This part of work has been published in J. Am. Chem. Soc., 2014, 136, 234-240. We now discovered that poly-ethylene-glycol brush polymers with a high molecular weight (over 70 kDa) can achieve very long circulation up to a week without significant clearance. This discovery is very important for drug and gene delivery because short circulation time hinders the tumor accumulation of nanoparticles. Currently, we are varying the molecular weight of the brush polymers and measure the pharmacokinetics of the polymers in vivo. We will report our discovery in the next a few months.

Following our previous work on thioesters based "reductive" responsive chemistry for drug delivery (J. Am. Chem, Soc., 2013, 135, 10938-10941), we also developed a series of retro-Michael addition based chemistry for controlled drug release. In addition, based on this retro-Michael addition chemistry, we developed the first quantitative fluorescent probe for glutathione (GSH) imaging in living cells (ACS Chemical Biology, 2015, 10, 864-874). In our ongoing work, we significantly improved the reaction kinetics of the GSH probe. We have developed the first probe that can quantitatively monitor GSH dynamics in real-time. With this novel GSH probe, we observed how the growth factor stimulation changes the intracellular distribution of GSH. We believe this novel GSH probe will significantly advance our understanding of GSH related biology. This part of work will be submitted for publication in a few weeks.

QINGHUA WANG, Q-1829, Baylor College of Medicine. CHEMICAL MECHANISMS OF COORDINATED EPIGENETIC REGULATIONS IN CELLS. PcG and TrxG are master epigenetic regulators that catalyze trimethylation of histone 3 lysine 27 and lysine 4, respectively, to mark the corresponding genes for transcriptional repression or activation. Without DNA-binding proteins within them, these large protein complexes are believed to utilize DNA-binding transcription factors for their recruitment to thousands of target genes in mammalian genomes. However, the mechanisms by which DNA-binding transcription factors coordinate the binding of PcG and TrxG remained very poorly understood. Therefore, structural and functional studies of ZH, a novel DNA-binding transcription factor newly discovered and characterized in our group, with its DNA recognition motifs, or its binding partners within the PcG and TrxG complexes will reveal new insights into the coordinated epigenetic regulations that is critical to so many fundamental biological processes.

In the past year, in order to obtain phase information for the ZH-F1-DNA complex for which we have previously collected X-ray diffraction data to 2.85 Å, we focused on growing heavy-atom derivatives. We have succeeded in collecting X-ray diffraction data for selenium-derived ZH-F1-DNA crystals. We are currently working on solving the phase problem for the ZH-F1 -DNA complex. Furthermore, we have obtained good-size crystals of ZH with EED in PcG or WDR5 in TrxG and X-ray diffraction data will be collected soon.

YUHONG WANG, E-1721, University of Houston. THE KINETICS AND CONFORMATIONAL CHANGES DURING THE PEPTIDYL

1. We reported a new concept and method to analyze the single molecule FRET data of a ribosome system. The main results are: 1. based on a hierarchic concept, multiple ribosome subpopulations are identified. 2. The subpopulations are self-identified via the cross-correlation analysis of the FRET histogram profiles. 3. The major ribosome subpopulations exchange to each other with a certain pattern, indicating some correlations among the motions of the tRNAs and the ribosomal components.

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2. We have developed an assay based on force-induced remnant magnetization spectroscopy (FIRMS) that unambiguously resolves the ribosome's positions on nine consecutive nucleotides during three cycles of translocation. We reveal that both -1" and "-2" frameshiftings occur with high efficiencies on a slippery sequence without a secondary structure. Our results suggest that ribosomal frameshifting may occur more frequently than it had been studied to, more complicated than the current one-step mechanism, and may be biased by both the downstream tRNA and possibly the mechanical force by EF-G.

3. We have measured the dissociation forces of biotin-streptavidin multivalent bonds of different orders, and subsequently reveal the well-controlled formation of double-, triple-, and higher-order multivalent bonds. These experiments demonstrated that the force spectra provided by FIRMS can be a general method for studying noncovalent bonds of different orders and types, analogous to the IR spectra for covalent bonds.

ZHIGAO WANG, I-1827 The University of Texas Southwestern Medical Center. BIOCHEMICAL IDENTIFICATION OF PROTEASES INVOLVED IN NECROTIC CELL DEATH. There are a total of 13 serpin proteins identified in humans. Among them, serpin B8 and serpin B13 have significant cell death blocking activity after overexpression. Toward the first aim, previously we used tandem immunoprecipitation to identify Kallikrein-Related Peptidase 15 (KLK15) that specifically conjugated to serpin B13 after necrosis induction. We did siRNA knockdown of endogenous KLK15 and found that necrosis was not significantly affected. It suggests that KLK15 might not play important role in necrosis execution or other proteases perform redundant function such as KLK15. Currently we are continuing to study the effect of tandem immunoprecipitation using serpin B8 as bait. It is possible that blocking proteases conjugated by both serpin B8 and B13 will be able to protect cells from necrotic cell death.

Toward the second aim, we tried different protocols to separate intact mitochondria to be used as substrate for protease activity assay. However, we were unable to eliminate lysosome contamination, which produced a significant amount of background activity that prevented further development. Currently we have transferred our effort to assay the leakage of lysosomes during necrotic cell death. Basically cells were loaded with FITC labelled 10KDa dextran beads. During necrosis, the green beads were observed to leak out the lysosome and dispersed into cytosol. For in vitro assay, lysosomes loaded with FITC-labelled beads were isolated from the cells and were used as substrate to incubate with cell lysates. The activity in the lysates that causes lysosome leakage will be further pursued. The leaked beads would be detected by a sandwich ELISA assay where anti-dextran antibody is coated on the plate and anti-FITC antibody will be used to detect FITC-beads bound to the plate. Currently the assay is sensitive enough to detect 0.5ng free FITC-beads. We are testing the cell lysates now to determine if necrotic lysates produces significantly higher activity than the control lysate.

CORAN WATANABE, A-1828, Texas A&M University. STREPTOMYCES SAHACHIROI: A RICH TREASURE TROVE OF UNIQUE BIOSYNTHETIC REACTIONS. A DTNB (5,5'-dithio-2-nitrobenzoic acid, Ellman's reagent) assay was developed to quantitatively examine the hydrolytic ability of AziG and its respective mutants (E57A, S58A, S61A) with the PKS, AziB and its mutant (S1702A). DTNB allows for the detection of released free thiol by monitoring the progress of the reaction spectrophotometrically at 412 nm. The kinetics were measured for each. A manuscript is in preparation to detail the unusual chemistry displayed by this PKS and AziG. Autoradiographic analysis and protein mass spec experiments are currently underway to evaluate the mechanism of the ring expansion and cyclization reaction as mediated by AziB/AziG.

The biosynthesis of the azabicyclic ring system is a complex process involving at least 14 enzymatic steps. We have used labeling studies, biochemical analysis, and gene disruption experiments that identify glutamic acid as the key precursor to the azabicycle. AziC2, a glutamate N-acetyltransferase initiates the biosynthetic process serving as a protection step (submitted). We have also demonstrated the first reconstitution of N-acetylglutamine semialdehyde by AziC3/C4 (accepted).

LAUREN J. WEBB, F-1722, The University of Texas at Austin. THE PHYSICAL CHEMISTRY OF BIOLOGICAL INTERFACES. Over the past year, we have made significant progress towards our research objectives. I highlight three achievements. 1) We combined a new data set of VSE spectroscopy of nitrile probes placed on the downstream effector Raf docked with WT Ras with previously published data of the downstream effector Ral to generate and publish a comprehensive experimental map of the Ras-effector interface. We were able to demonstrate that a 35º tilt angle in the docking geometry of Ras-Raf versus Ras-Ral is the result of interfacial conservation of electrostatic fields, not structural factors such as salt bridges. This docking tilt was first observed nearly twenty years ago and its cause has been the subject of significant speculation; our work has significantly clarified an important issue in GTPase binding, and allows us to predict the geometry of additional GTPase-effector complexes (Walker, Phys. Chem. Chem. Phys. 2014). 2) We have initiated a highly productive collaboration studying lipid membrane structure and dynamics with Dr. Ron Elber (supported by the Welch Foundation). We have shown that molecular dynamics simulations of membrane-intercalated helices carrying artificial vibrational probes qualitatively replicates electrostatics measurements (Shrestha, J. Phys. Chem. B 2015). We are now adding important molecules such as cholesterol and other sterols to our membrane system to measure the effect on noncovalent membrane organization.

3) In further efforts with the Elber laboratory, we have used fluorescence spectroscopy to study rates of membrane permeation by small peptides. We have discovered that positively-charged peptides permeate the membrane at significantly higher rates than neutral or negative species (Cardenas, J. Phys. Chem. B 2015). The mechanism for this discrimination is now the subject of a significant experimental/computational joint effort between our two laboratories.

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R. BRUCE WEISMAN, C-0807, Rice University. PHOTOSTUDIES OF CARBON NANOSTRUCTURES.

Our most significant progress during this period has been in the development of Variance Spectroscopy, a new type of fluorescence fluctuation spectroscopy that is intended for use with structurally polydisperse nanoparticle samples. Methods of bulk spectroscopy normally probe such large numbers of particles that they cannot detect spatial or temporal signal variations reflecting the granularity of matter. However, one can interrogate very small volumes of dilute samples in order to capture fluctuations in the number of particles and deduce particle concentrations and diffusional mobilities. To date, these fluctuation methods have measured changes in total fluorescence intensity but obtain little or no information in the wavelength regime. However, samples of single-walled carbon nanotubes and other artificial nanomaterials often display complex optical spectra reflecting their variety of particle sizes and structures. Spectral analysis of statistical intensity fluctuations is therefore valuable for studying such samples. We have built special instrumentation that efficiently captures full short-wave IR emission spectra from thousands of small spatial regions in dilute bulk liquid samples. The set of spectra is then statistically analyzed at each wavelength to obtain mean and variance spectra. These give valuable information for sample characterization: the abundances and emissive efficiencies of different structural species in the sample. From the dataset we also calculate the correlations in intensity variations at different wavelengths to generate two-dimensional covariance maps. Profiles in these maps show the emission spectra of individual subpopulations, allowing complex spectral superpositions to be cleanly disentangled into homogeneous components. Finally, the covariance data reveal subtle nanotube aggregation processes that have not previously been observed. We are optimistic that variance spectroscopy will soon become a broadly useful new tool for nanoparticle research.

KENNETH D. WESTOVER, I-1829, The University of Texas Southwestern Medical Center. CHARACTERIZATION OF COVALENT K-RAS INHIBITORS. 1. We characterized a panel of the most common KRAS mutant isoforms. We did this because the distribution of specific mutations across cancers and the differential responses of patients with specific KRAS mutations in therapeutic clinical trials suggest that different KRAS mutations have unique biochemical behaviors. To further explain these high-level clinical differences and to explore potential therapeutic strategies for specific KRAS isoforms, we characterized the most common KRAS mutants biochemically for substrate binding kinetics, intrinsic and GTPase-activating protein (GAP) stimulated GTPase activities and interactions with the RAS effector, RAF kinase. Of note, KRAS G13D shows rapid nucleotide exchange kinetics compared to other mutants analyzed. This property can be explained by changes in the electrostatic charge distribution of the active site induced by the G13D mutation as shown by x-ray crystallography. High resolution x-ray structures are also provided for the GDP bound forms of KRAS G12V, G12R and Q61L and reveal additional insight. Overall, the structural data and measurements, obtained herein, indicate that measurable biochemical properties provide clues for identifying KRAS-driven tumors that preferentially signal through RAF. Implications: Biochemical profiling and subclassification of KRAS-driven cancers will enable the rational selection of therapies targeting specific KRAS isoforms or specific RAS effectors.

2. We developed an AlphaScreen (Perkin Elmer)-based assay that enables high-throughput screening for new GTP-competitive inhibitors of KRAS G12C that are more chemically accessible and pharmacologically favorable than our current lead KRAS G12C inhibitor, SML-8-73-1.

STEVEN E. WHEELER, A-1775, Texas A&M Unviersity. HARNESSING THE POWER OF NON-COVALENT INTERACTIONS FOR ORGANOCATALYSIS.

We have made progress quantifying the role of non-covalent interactions in organocatalysis and using this knowledge to design more effective organocatalysts. In particular, we have continued to make advances in understanding stereoselectivity in transition-metal free asymmetric alkylation of aromatic aldehydes. We have shown that the stereoselectivity of these reactions arises from non-covalent electrostatic interactions within the chiral environment of a hexacoordinate silicon intermediate. Furthermore, we have shown that these interactions can be harnessed to design more effective catalysts for these transformations. This depends on our recently developed computer code (AARON), which enables the automated computational prediction of the stereoselectivities of bidentate Lewis-base catalyzed alkylation reactions. AARON has allowed us to examine the origin of stereoselectivity in an unprecedented number of asymmetric reactions and to rationally design new organocatalysts for these reactions. Upon experimental verification (pending), this will be the first clear demonstration of the de novo computational design of asymmetric organocatalysts. Perhaps the most exciting aspect of this work is that it has been largely driven by the work of extremely talented undergraduate co-workers (Rooks, Haas, Porterfield, and Doney). We have also made progress unraveling the origin of stereoselectivity in chiral Brønsted-acid catalyzed reactions. In particular, we recently studied the first enantioselective catalytic Fischer indole reaction, showing that the stereoselectivity of these reactions hinges on the competition among hydrogen bonding, CH/п interactions, and п-stacking interactions in the stereocontrolling transition state. These results are informing our efforts to design more effective Brønsted-acid catalysts for asymmetric reactions in collaboration with Benjamin List.

ROBERT L. WHETTEN, AX-1857, The University of Texas at San Antonio. CLUSTERS AS MOLECULAR SURFACES: MODIFICATION OF SELECTED NOBLE-METAL THIOLATES. During this initial year of the project, we have achieved progress on several parallel fronts: (a) Analysis of complex mixtures of protected noble-metal clusters by in-line HPLC-ESI-MS. This is a major advance or accomplishment, as one is able to span the entire (m/z)-range of relevance (mass 5 – 40 kDa), with extraordinary high sensitivity and resolution, employing just a few micrograms of clusters, per chromatogram. This is a key enabling method, which will facilitate all the surface-modification work to follow. The proof-of-principle manuscript, documenting the rapid separation and detection of seven (7) major species ranging from Au25 to Au144 clusters, will be submitted shortly, and list the Welch Foundation as a major supporter of this key work.

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(b) Monitoring of thiolate-exchange reactions of the Au144(SR)60 clusters, using methods including electrospray mass-spectrometry (ESI-MS). Native phenyl-ethane thiolate protected gold clusters, including those of (majority) Au144 and minority species Au137 and Au130, were subjected to reaction conditions with a second thiol(ate), namely captamine, allowing for exchange reactions to proceed. The exchange products were detected with excellent sensitivity and resolution by the advanced ESI-MS methods developed at UTSA by Dr. David Black and the PI.

(c) New and improved varieties of protected noble-metal clusters have been generated and characterized at an advanced level, including copper-doped gold-thiolate clusters (cf. the publication list) and aqueous-phase clusters. Also proceeding are analyses of remarkable new clusters from other laboratories (to be reported).

MICHAEL A. WHITE, I-1414, The University of Texas Southwestern Medical Center. ANALYSIS OF THE FUNCTIONAL SIGNIFICANCE OF COMPLEX/PROTEIN INTERACTIONS.

The major advance I would like to select to describe this year is mechanistic work with important translational implications that was developed from our FuSiOn resource: Modern cancer treatment employs many effective chemotherapeutic agents originally discovered from natural sources. However, a significant challenge currently confronting clinical application is balancing systemic toxicity risk with therapeutic benefit. The cyclic depsipeptide didemnin B, originally isolated from marine tunicates, has demonstrated impressive anti-cancer activity in preclinical models. Clinical use has been approved but is limited by sparse patient responses combined with toxicity risk and an unclear mechanism of action. From a broad-scale effort to match natural products to their cellular activities, we discovered that didemnin B is a potent activator of mTORC1. Mechanistic follow-up demonstrated that translational inhibition is sufficient to explain activation of mTORC1 by didemnin B, but insufficient to explain the rapid and wholesale apoptotic cell death elicited by didemnin B in sensitive cancer cell lines. Importantly, we find that the mechanism through which didemnin B kills cancer cells is through dual inhibition of PPT1 and the translational elongation complex. Furthermore, empirical discovery of a small panel of exceptional responders to didemnin B allowed generation of a regularized regression model to extract a sparse-feature genetic biomarker capable of predicting sensitivity to didemnin B. This may facilitate patient selection that could enhance and expand therapeutic application of didemnin B against neoplastic disease.

CHRISTIAN P. WHITMAN, F-1334, The University of Texas at Austin. STRUCTURE FUNCTION RELATIONSHIPS IN ENZYMES.

The bacterial pathways for the degradation of mono and polycyclic aromatic hydrocarbons (PAHs) are rich in chemical, mechanistic, structural, and evolutionary questions. There is a significant body of literature on PAH degradation, but the actual substrates and products for many enzymes have never been identified and many proposed activities have never been confirmed because the substrates are not available and the enzymes have not been isolated. This is particularly true for high molecular weight PAHs (e.g., fluoranthene and pyrene). In one major pathway for the microbial degradation of PAHs, ring fission produces a ring-opened species that undergoes a non-enzymatic cyclization event. An isomerase opens the ring and catalyzes a cis to trans double bond isomerization. The resulting product is the substrate for a hydratase/aldolase, which catalyzes the addition of water to the double bond of an α,β-unsaturated ketone, followed by a retro-aldol cleavage. The hydratase/aldolase in the naphthalene pathway (designated NahE) and two putative hydratase/aldolases in the phenanthrene pathway (PhdG and PhdJ) have been cloned, expressed, and purified. The three reactions proceed through a Schiff base mechanism using a conserved lysine residue (e.g., Lys-183 in NahE). Apo and liganded structures identified other potential catalytic residues as well as residues that might contribute to the individual specificities of these hydratase/aldolases. The roles of these residues are under investigation by mutagenesis. Finally, kinetic and NMR studies following the NahE-catalyzed reaction show that it is more complex than previously thought and that the ortho substituent is a key player in the complexity. The complexity is due to the presence of multiple species.

KENTON H. WHITMIRE, C-0976, Rice University. THE CHEMISTRY OF NANOMOLECULES. A paper reporting thirteen new PhBi(O2CR)2 from the reaction of BiPh3 with aromatic RCO2H in a variety of solvents has been published online. Despite the simple formulation, a wide variety of structural types was observed including solvated monomers, dimers and polymers. The dimeric structures were formed either via linkages between Bi and substituents on the aromatic rings of adjacent molecules or via sharing of the carboxylate oxygen atoms. In the latter cases, both solvated and unsolvated cis and trans forms were discovered. This reaction carried out in xylene yielded Bi(O2CC6H4-2-OH)3(H2O), which was surprising given the well-known tendency for bismuth salicylate to undergo hydrolysis to give bismuth oxo clusters. In new directions, we have discovered that the reaction of BiPh3 with CF3CO2H and Co(acac)3 results in the formation of [Co(H2O)6]3[Bi6(µ3-O)6(η2,µ-O2CCF3)12], while treatment of bismuth oxide with CF3CO2H has produced the anionic oxo cluster [Co(H2O)4(NCMe)2] [Bi4(µ3-O)2(O2CF3)10] which is structurally similar to our previously reported Bi4(µ3-O)2(O2CC6H4-2-OH)8

. A collaboration with the group of Professor Naomi Halas has resulted in the publication in Nano Letters concerning the synthesis and shape control of metallic Al nanocrystals. A review article with former postdoctoral coworker Vitalie Stavila on titanium fluoride compounds has also been published.

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KATHERINE A. WILLETS, F-1699, The University of Texas at Austin. CHARACTERIZING SITE-SPECIFIC LIGAND BINDING ON METAL NANOPARTICLE CONJUGATES BY HIGH RESOLUTION FAR-FIELD OPTICAL MICROSCOPY.

Super-resolution fluorescence imaging was used to identify the location of fluorescently-labeled DNA bound to the surface of gold nanorods. In super-resolution imaging, each fluorescent tag on the surface is activated individually and its position determined using a 2-dimensional Gaussian fit. By probing all of the fluorophores on the surface one at a time, the shape and orientation of single gold nanorods is reconstructed, simply by mapping the positions of the labeled ligands bound to the nanorod surface. In previous work, we found that while the shape and orientation of the underlying nanorod substrate was reproduced, the size was always under-estimated. To understand this result, several hypotheses were tested including a new choice of fitting model, a new fluorophore tag, fluorophore concentration, and longer DNA linkers to space the fluorescent molecules further from the nanorod surface. In all cases, the same result was obtained: the shape and orientation of the underlying nanorod was reproduced with high fidelity, but the size was still underestimated. A second system in which aptamers were attached to the DNA and captured dye molecules diffusing in solution was also tested to determine if the photophysics of the attached dye were responsible for the size under-estimation. In these experiments, even the shape of the nanorod was rarely reconstructed. Current experiments are focused on the possibility of long-range (>10 nm) plasmon coupling effects, which impact the reconstructed images based on the super-position of free-space emission from the dye and plasmon-coupled emission centroids.

C. GRANT WILSON, F-1830, The University of Texas at Austin. PORGRAMMED SELF-ASSEMBLY OF NANOSTRUCTURES. A process was demonstrated that produces lithographically-printable microscale polymer particles with dimensions in the sub-10 µm regime. These parallelepipeds were designed to self-assemble into preprogrammed 3D shapes using single strand DNA (ss-DNA) hybridization as the associative force. Each of the unit processes required to achieve this approach to self-assembly was independently demonstrated and characterized by optical microscopy and imaging flow cytometry. Unfortunately a major challenge was identified when the unit processes were linked. In order to achieve programmed self-assembly, each face of the particle (a cube for instance) must be uniquely functionalized with a single DNA sequence. We could successfully functionalize one face, with sequence such as polyA but when we tried functionalized the second face with polyB, some polyB was attached to the polyA face as well. In spite of every effort, we were not able to solve this problem by using selective chemical reactions, so we turned to photolithographic techniques of the sort used in semiconductor manufacturing in which a layer of photoresist physically protects (covers) side A while side B is functionalized. This approach required a new set of polymer materials and a new process sequence, but it has very recently been demonstrated. Parts of the new process were published as an Undergraduate Honors Thesis. We continue to explore improvements including use of block copolymer patterning to produce ever smaller particles and new substrate materials to improve the yield of the functionalization chemistry.

So, it is now possible to pattern the materials and to uniquely functionalize one surface with ss-DNA. Understanding and controlling that chemistry, documenting, the assembly process and scaling to ever smaller particle sizes will be the focus the program going forward.

LON J. WILSON, C-0627, Rice University. CARBON NANOCAPSULES FOR ADVANCED IMAGING APPLICATIONS. There is an ever increasing interest in developing new stem cell therapies. However, imaging and tracking stem cells in vivo after transplantation remain a serious challenge. Here, we report new, functionalized and high-performance Gd3+ - ion-containing ultra-short carbon nanotube (US-tube) MRI contrast agent (CA) materials which are highly-water-dispersible (ca. 35 mg/ml) without the need of a surfactant. The new materials have extremely high T1-weighted relaxivities of 90 (mM•s)-1 per Gd3+ ion at 1.5 T at room temperature and have been used to safely label porcine bone marrow-derived mesenchymal stem cells for MR imaging. The labeled cells display excellent image contrast in phantom MRI experiments, and TEM images of the labeled cells, in general, reveal small clusters of the CA material located within the cytoplasm with 109 Gd3+

ions/cell. These Gd@(carbon nanotube) materials, covalently derivatized with water-solubilizing carboxyphenylated substituents, thus provide a powerful new technology for labeling and tracking stem cells in vivo in real time.

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SEBASTIAN E. WINTER, I-1858, The University of Texas Southwestern Medical Center. METABOLISM OF SALMONELLA TYPHIMURIUM IN THE INFLAMED GUT. Our approach relies on a combination of bacterial genetics, metabolite analyses, and animal modeling. In the current (first) grant year, most effort was devoted to establish critical tools and model systems to test our hypotheses. We have now set up two murine models of Salmonella-induced intestinal inflammation (all animal experiments were approved by the IACUC). These systems now allow us to monitor colonization with S. Typhimurium (culture-dependent and –independent methods), severity of intestinal inflammation (measurement of inflammatory markers such as TNFα and IFNγ mRNA in the cecal and colonic mucosa by RT-qPCR), and the composition of the intestinal microbiota (culture-independent methods). We have also generated all isogenic S. Typhimurium mutants deemed of importance for this project. Moreover, we are in the process of developing and validating a GO/MS/MS platform to detect succinate and other relevant dicarboxylic acids in biological samples (bacterial whole cells extracts and intestinal content).

Prior to testing our hypotheses in the animal model, we performed initial experiments in a more controlled setting in vitro: We studied the growth of various metabolic mutants in mucin broth under anaerobic conditions in the absence and presence of alternative electron acceptors. Consistent with our hypothesis, succinate utilization was observed only in the presence of electron acceptors. Moreover, administration of sodium tungstate, an inhibitor of anaerobic respiration blunted anaerobic respiration in vitro, although the effect on nitrate respiration was more pronounced than on tetrathionate reduction.

BLERTA XHEMALCE, F-1859, The University of Texas at Austin. REGULATION OF GENE EXPRESSION THROUGH CHEMICAL MODIFICATIONS OF RNA. In order to identify the dimethyl 5'-monophosphate demethylase(s), we have employed affinity-based proteomics using modified microRNAs to pull-down proteins from "heavy" and "light" cellular extracts generated by SILAC (Stable Isotope Labeling with Amino Acids in Cell Culture). We chemically synthesized a microRNA that contains a dimethyl monophosphate at its 5' end, i.e. the demethylase substrate, and a biotin group at its 3' end to allow the coupling of the RNA to streptavidin beads, i.e. the solid phase. As a control, we synthesized the same RNA but with a 5'-monophosphate end. We are happy to report that the project has made excellent progress because: We have performed the pull-downs with three conditions (beads, beads bound to miR-145-P and beads bound to miR-145Pme2) under three different stringency conditions (three concentration of salt), and have repeated every experiment three times, for a total of 27 samples. We have performed the quantitative MS/MS on 9 of the samples, corresponding to the pull-downs performed under medium stringency. We have analyzed the quantitative MS/MS data by MaxQuant.

Our analysis has identified several high confidence positive hits, i.e. proteins that bind significantly more to the dimethylated RNA as compared to the unmethylated RNA. We are now in the process of verifying the candidates generated by this screen.

MIGUEL JOSE YACAMAN, AX-1615, The University of Texas at San Antonio. TRI AND MULTI METALLIC NANOPARTICLES, A NOVEL APPROACH TO CONTROL SHAPE, SIZE STRUCTURE AND PROPERTIES OF NANOPARTICLES.

The last year our research yielded very important results. We took the approach of synthesizing clusters with a controlled number of atoms. That was achieved by separating fractions of the solutions using electrophoresis methods and the analyzing the sample with an ESI-MS. This approach was to produce samples with 99% of clusters with the same number of atoms. We were also able to develop new techniques to study those clusters by electron diffraction. A CMOS camera capable of detecting single electrons was used to obtain diffraction patterns of clusters without producing radiation damage. We were able to study the following clusters: Au144, Au333, Au130 and Au500 and determine the crystal structure. We are also developing crystallography codes to analyze the intensities of diffraction patterns of nanoparticles. This will allow more structures to be determined. In addition we developed methods to understand the faceting of nanoparticles with sizes >100nm.

BORIS I. YAKOBSON, C-1590, Rice University. SCIENCE OF NEARLY-1D MATERIALS: FROM NANOTUBES TO NANOWIRES. During the previous/second year of this grant our 2D and 1D-materials studies focused on carbyne [...–C ≡C–...]n wires, where we discovered/predicted metal-insulator transition by mechanical tension (now corroborated by experiments), as well as on electronics of imbedded 1D-structures as interfaces and grain boundaries (GB) in transition metal dicalcogenides (MX2). We have determined a class of metallic GB imbedded in semiconductor MX2 matrix, of interest for nano-electronics and catalysis. While assessing the GB stability, we discovered remarkable chemically-induced super-plasticity in MoS2 and WS2

, caused by the reduction of transition-state barriers for dislocation glide. We have extended our study to one more material of emergent interest, 2D P (phosphorene), where we found highly anisotropic properties and novel reconstructions of the 1D-edges. Intentionally broad scope of selected nanostructures is aimed to identifying the common physico-chemical features, as we described in a review account.

NAN YAN, I-1831, The University of Texas Southwestern Medical Center. TAIL-ANCHOR OF A CRITICAL INNATE IMMUNITY REGULATOR TREX1 ON THE ER.

During the second project year, we continued to make progress on all aims. We discovered the surprising molecular function of TREX1 C-terminus, which is frequently deleted in several TREX1 diseases such as RVCL and SLEs. Below is the abstract of a manuscript currently under review at Immunity. It was favorably reviewed, and we expect to publish this soon.

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TREX1/DNase III is an endoplasmic reticulum (ER)-associated negative regulator of innate immunity. Human TREX1 mutations are associated with autoimmune and autoinflammatory diseases. Biallelic (recessive) mutations abrogating DNase activity cause autoimmunity by allowing immunogenic self-DNA to accumulate, but it is unknown how dominant frame-shift (fs) mutations that encode DNase-active but mislocalized proteins cause disease. Here we show that the TREX1 C-terminus suppresses immune activation by a previously unknown function, interacting with the ER oligosaccharyltransferase (OST) complex and stabilizing its catalytic integrity. C-teminal truncation of TREX1 by disease-like fs mutations dysregulates the OST complex, leading to free glycan release from dolichol carriers, as well as immune activation and autoantibody production A connection between OST dysregulation and immune disorders was demonstrated in Trex1-/-

mice, TREX1- V235fs patient lymphoblasts, and a new TREX1- V235fs knock-in mouse model. Inhibiting the OST by aclacinomycin corrects the glycan and immune defects associated with Trex1-deficiency or ft mutation. This novel function of the TREX 1 C-terminus suggests a potential therapeutic option for TREX1-fs mutant-associated diseases such as retinal vasculopathy with cerebral leukodystrophy (RVCL).

DING-SHYUE YANG, E-1860, University of Houston. ULTRAFAST STRUCTURAL DYNAMICS OF MOLECULAR ASSEMBLIES AT INTERFACES. Using reflection high-energy electron diffraction, we monitored the structural changes of vapor-deposited interfacial assemblies of water and toluene molecules during annealing processes when they went through the glass and crystallization phase transitions. Water was found to consistently form a vertically ordered assembly (without an apparent horizontal order) on the surface of highly oriented pyrolytic graphite (HOPG), which results from the template effect of the surface terrace even though the water-carbon interaction is weak. We also discovered that water can form a vertically ordered thin film on CdTe, which we attribute to the highly similar lattice structures and parameters between cubic ice and CdTe. However, toluene does not form a well-ordered assembly structure readily. On the surfaces of HOPG, crystalline silicon, and CdTe, the intermolecular order in the toluene thin film was seen barely enhanced even after the crystallization temperature previously reported for micrometer-thick films using Raman spectroscopy. We plan to investigate the effect of film thickness on the phase transitions.

To understand the energy transfer and charge transfer dynamics across the interface, we first examined the dynamics of substrates following photoexcitation. We studied ultrafast carrier dynamics of crystalline CdTe specimens with different surface conditions using transient reflectivity measurements. Distinct differences in the thermalization and relaxation time constants were observed for oxidized and stoichiometrically restored specimens, which indicate the important role of surface tellurium oxide on the relaxation of photoinduced carriers. The different recovery time for the oxidized surfaces signifies a transfer of electrons to the tellurium atoms with a high oxidation state, i.e., a transient charge separation near the surface. Publications of these findings are currently in preparation.

FELIX YAROVINKSY, I-1799, The University of Texas Southwestern Medical Center. THE STRUCTURAL BASIS OF PARASITE RECOGNITION BY TRL11 AND TRL12 RECEPTORS. During the last year we have solved the structures for the extracellular portions of TLR11 and TLR12. These experiments complemented the last year progress when the structures of Toxoplasma gondii, Plasmodium falciparum, and Cryptosporidium parvum profilins were solved. We are in the process to co-crystalize TLR11 with Toxoplasma gondii profilin.

We have additionally performed collaborative studies on the structural aspects of TLR11 required for its activation in vivo and in vitro. The results of the additional studies are under review in Cell.

JIN YE, I-1832, The University of Texas Southwestern Medical Center. SATURATED FATTY ACID-INDUCED LIPOTOXICITY We have previously identified FAF1 as another protein that specifically interacts with unsaturated fatty acids. During this grant year, we have determined that FAR is required for degradation of β-catenin, the aberrant accumulation of which triggers development of various cancers. We demonstrate that unsaturated fatty acids stabilize β-catenin by inactivating FAF1 through their direct interaction with the protein. We further demonstrate the physiological relevance of the findings by showing that excess accumulation of unsaturated fatty acids is required for accumulation of β-catenin in kidney cancers. Our finding reveals the oncogenic mechanism of unsaturated fatty acids, and suggests that compounds disrupting the interaction between FAF1 and fatty acids may be useful to treat cancers with excess accumulation of unsaturated fatty acids

Following last year's progress, we have also determined that saturated fatty acid-induced accumulation of LPC is responsible for dilation of the ER in kidney epithelial cells. This finding demonstrates the pathological consequence of saturated fatty acid-induced accumulation of LPC.

DANNY L. YEAGER, A-0770, Texas A&M University. DEVELOPMENTS AND STUDIES USING SEVERAL COMPLEX SCALED MULTICONFIGURATIONAL METHODS FOR ELECTRON ATOM/MOLECULE RESONANCES.

We propose and develop the complex scaled multicontfigurational spin-tensor electron propagator (CMCSTEP) technique for theoretical determination of resonance parameters with electron-atom/molecule systems including open-shell and highly correlated atoms and molecules. The multicongurational spin-tensor electron propagator method (MCSTEP) developed and implemented by Yeager and his coworkers in real space gives very accurate and reliable ionization potentials and attachment energies. The CMCSTEP method uses a complex scaled multicongurational self-consistent field (CMCSCF) state as an initial state along with a dilated Hamiltonian where all of the electronic coordinates are scaled by a complex factor. CMCSCF was developed and applied successfully to resonance problems earlier.

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We apply the CMCSTEP method to get 2

P Beˉ shape resonance parameters using 14s11p5d, 14s14p2d, and 14s14p5d basis sets with a 2s2p3d CAS. The obtained value of the resonance parameters are compared to previous results. This is the first time CMCSTEP has been developed and used for a resonance problem. It will be among the most accurate and reliable techniques. Vertical ionization potentials and attachment energies in real space are typically within 0.2 eV or better of excellent experiments and full configuration interaction calculations with a good basis set. We expect the same sort of agreement in complex space.

HSIN-CHIH YEH, F-1833, The University of Texas at Austin. NANOCLUSTER BEACONS FOR HIGH SPECIFIC DNA METHYLATION DETECTION. With the Welch support, we have published two research articles within this cycle, one in ACS Nano and the other in Nanoscale. In the ACS Nano article (a joint publication with Dr. Jeff Petty at Furman University); a systematic approach was carried out to search for more activation colors of NanoCluster Beacons. The rules to "reprogram" the activation colors of NOB with ultrahigh enhancement ratio were elucidated, leading to the creation of a complementary palette of NanoCluster Beacons. In the Nanoscale article (a joint publication with Dr. Kam Leong at Columbia University), NOB was combined with an isothermal amplification method to create a new platform for detecting enzymatic activity of topoisomerase I (Topol), an important indicator for contagious disease detection (such as malaria) and cancer chemotherapeutic prediction. Other than the published work, we have successfully designed and demonstrated NCBs for N6-methyladenine detection. The detection result is highly reliable and a manuscript entitled "NanoCluster Beacons Enable Enzyme-Free N6

-Methyladenine Detection" is currently under review at JACS. The Office of Technology Commercialization at UT Austin will file a provisional patent based on the invention of the new methylation sensor (termed methyladenine-specific NOB). With the Welch support, I have gone to the BMES 2014 conference and visited University of Texas at San Antonio to give talks about the NanoCluster Beacon research.

SHERRY J. YENNELLO, A-1266, Texas A&M University. THE EQUATION OF STATE FOR A TWO-COMPONENT NUCLEAR SYSTEM. A nucleus is a Fermi liquid composed of two components, neutron and protons. When two nuclei collide there can be an exchange of nucleons (neutrons and/or protons) due to the difference in chemical potential. When the initial nuclei have different neutron fractions the exchange will drive the reaction partners toward a common value of neutron fraction. The composition of fragments resulting from the nuclear collision can be used to measure the amount of equilibrium attained during the reaction. Fragments produced from 35 MeV/nucleon collisions were measured with NIMROD-ISiS to study equilibration via a nucleon transport analysis. The reactions studied were both constant mass (64Ni,64Zn + 64Ni,64Zn) and constant charge (64Zn,70Zn +64Zn,70

Zn) systems. The NIMROD-ISiS array is a 4π charged particle array that consists of 228 detector telescopes covering between 3.6° and 167° in θ located inside of a neutron calorimeter. This complete coverage with NIMROD allows for the reconstruction of the fragmenting quasiprojectile so that the amount of equilibration can be measured. Partial, but not complete, equilibration is observed in these reactions. Globally about 80% equilibration is attained. Comparison of this measurement with theoretical models can help to constrain the parameters of the nuclear equation-of-state.

HYE-JEONG YEO, E-1616, University of Houston. STRUCTURAL STUDIES OF NOVEL SURFACE POLYPEPTIDES. In bacteria, lipoproteins are important components of the bacterial membranes and play crucial roles in virulence mechanisms of pathogens including the adaptation to various chemical conditions. Our efforts have focused on identifying novel lipoproteins and attempting to gain functional information from their crystal structures. We have made progress on the crystal structure of Cj1090c (Specific Aim 1), a lipoprotein anchored to the outer membrane and exposed to the periplasmic side. To solve the phase problem, we produced selenomethionine labeled Cj1090c proteins. Crystals were grown at 18°C by vapor diffusion in hanging drops against a reservoir solution containing 18% PEG8000, 0.3 M Ca-acetate, 20% glycerol, and 100 mM MES (pH 6.5). Selenomethionine-derivatized crystals of Cj1090c were cryoprotected and data were collected at the 19ID beamline of the Structural Biology Center at APS. Similar to the native crystals, these crystals belonged to the space group P6222 (cell dimension a=b=89.5 Å and c=120.3 Å) and the diffraction data had a dmin spacing of 2.4 Å. The structure was solved by SAD phasing and three 'Se' sites were located using the program AutoSol from PHENIX. Initial structure model was generated by combining automatic building and manual corrections with COOT and was refined using the PHENIX package. Currently, we are in a final stage of structure refinement (R-value of 0.229 and R free

-value of 0.258).

GUIHUA YU, F-1861, The University of Texas at Austin. PROBING THE CHARGE STORAGE MECHANISMS OF MOLECULARLY-ASSEMBLED TWO-DIMENSIONAL NANOCHALCOGENIDES. We are very grateful to the support from the Welch Foundation, which leads to the following exciting progress and results in total seven refereed journal articles in the past grant year. 1. 2D Material synthesis and self-assembly. As the first step of this project, we have obtained several novel 2D nanomaterials including chalcogenides (Cu2S, Cu2Se, MoSe2), oxides (mixed transitional metal oxides such as ZnMn2O4), and phosphates (olive type LiFePO4

) by microwave-assisted solvothermal and/or hydrothermal synthesis via rational selection of solvents. These studies lead to better understanding of how solvent molecules interact with precursor molecules and in-situ self-assembled synthetic control for confined growth of chalcogenides/oxides based ultrathin 2D nanosheets. We have also systematically characterized their chemical/crystal structures and physical properties. Three papers on this direction have been published (ACS Nano, Chem. Comm., and Nano Energy).

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2. Charge transport and storage properties in energy storage devices. We have developed the device fabrication and measurement capabilities for understanding charge transport and storage properties of as-synthesized novel 2D nanomaterials and ferrocene-based small organic molecules for potential hybrid organic-inorganic self-assemblies. Detailed measurements on electrochemical characteristics (Li+/Na+

storage) of these nanomaterials have been performed and investigated, resulting in four high-impact journal papers published in Science, Nano Lett., Angewandte, and Adv. Funct. Mater.

HONGTAO YU, I-1441, The University of Texas Southwestern Medical Center. BIOCHEMICAL AND STRUCTURAL ANALYSIS OF SISTER-CHROMATID COHESION.

Timely establishment and removal of sister-chromatid cohesion are critical for the fidelity of chromosome segregation. Dysregulation of these processes causes aneuploidy, a driver of tumorigenesis and other human diseases. Sister-chromatid cohesion requires the cohesin complex, which consists of Smc1, Smc3, Scc1, and SA2 in humans and forms a ring-like structure. Cohesin binding to chromatin is dynamically controlled by both positive and negative regulators. Wapl is an anti-establishment factor for cohesin and catalyzes the removal of cohesin from chromatin. During S phase, Smc3 acetylation enables the binding of sororin to the cohesin cofactor Pds5, which protects cohesin from Wapl, thus establishing functional cohesion. In the past year, we have determined the crystal structure of human Pds5B bound to an N-terminal fragment of Wapl. We further show that Sororin and Wapl compete for binding to a conserved site on Pds5. Unexpectedly, Pds5B binds to inositol hexakisphosphate (lP6). lP6 stabilizes the Pds5B protein and contributes to the binding of Pds5B to cohesin. Our results thus establish the structural basis of sororin-dependent cohesion establishment and reveal an unexpected role of lP6 in cohesion regulation.

YONGHAO YU, I-1800 The University of Texas Southwestern Medical Center. LARGE-SCALE ISOLATION AND IDENTIFICATION OF POLY-ADP-RIBOSYLATED PROTEINS. We have established a state-of-the-art mass spectrometry platform that allows us to perform large-scale analyses of the ADP-ribosylated proteome (protein ADP-ribosylation is a posttranslational modification that is catalyzed by a family of enzymes termed PARP). Using high resolution mass spectrometry. we characterized the human Asp- and Glu-ADP-ribosylated proteome and identified 1,048 ADP-ribosylation sites on 340 proteins that were involved in a wide array of nuclear functions.

In addition, we have, within the last year, adapted this pipeline for quantitative analysis of protein ADP-ribosylation. Specifically. using this technology, we identified hundreds of novel PARP downstream effector proteins. In addition, we analyzed the ADP-ribosylated proteome that is sensitive to clinically relevant PARP inhibitors. PARP inhibitors are a class of compounds that have shown great promise in the clinic. In particular, late stage clinical trials have indicated that a subpopulation of (specifically. BRCA-deficient) breast cancer and ovarian cancer patients show dramatic responses to PARP inhibitors. We envision that the identification of these novel PARP substrates will greatly facilitate the understanding of not only the biology of protein ADP-ribosylation, but also how to better utilize PARP1 inhibitors to treat human cancer. In particular, given the preliminary success of PARP1 inhibitors as single agents in small cell lung cancer (SCLC), we hypothesize that: defining their mechanisms of action will yield critical insight to develop improved therapeutic strategies for this deadly disease. Toward this end, we will use a combination of proteomic and biochemical approaches to explore the role of PARP in SCLC.

ANVAR A. ZAKHIDOV, AT-1617, The University of Texas at Dallas. ELECTROCHEMICALLY TUNED SOLAR CELL FIBERS BASED ON ORGANIC-INORGANIC PEROVSKITES. We studied the photocurrent (PC) and magneto-PC (MPC(B)) responses in lead halide perovskite CH3NH3PbI3-xCLx photovoltaic cells with different efficiencies. In devices with large fill-factor (FF) we found that the PC depends linearly on the excitation intensity, IL and their FF substantially increases with below gap excitation. The MPC(B) response in these devices is relatively small (<0.5%) in the form of a broad Lorentzian (MPCB) up to B=1 Tesla, which completely diminishes with below-gap excitation. We attribute MPCB to magnetic field induced spin-mixing of loosely-bound photogenerated spin 1/2 electron-hole pairs having different g-factor (dubbed '∆g mechanism'). In contrast, PC in devices with small FF saturates at relatively small IL, and the MPC(B) response is significantly larger (~2.2%) and composed of a narrow, MPCN and broad MPCB components. Whereas MPCB diminishes with below-gap excitation, MPCN does not change much with the excitation wavelength; in fact its response is similar to the magneto-current response measured in the dark. We interpret MPCN(B) as due to tightly-bound photogenerated spin 1/2 e-h pairs of which the spin-mixing is governed by the '∆g mechanism'. This study deepens our understanding of carrier photogeneration and recombination processes in the novel perovskite photovoltaic cells, and shows that the photocarriers may be sufficiently localized to support the formation of spin pairs. The hybrid organic-inorganic lead halide perovskites have emerged as excellent active materials for solution-processable thin-film photovoltaic solar cells with record efficiencies reaching ~20%. However critical questions remain unclear about mechanisms of photoexcitation processes, such as the branching ratio of photogenerated excitons to free carriers, their diffusion kinetics, and recombination dynamics. In this work we studied the ultrafast transient response of photoexcitations in two perovskites, namely MAPbI3 and MAPbI3-xBrx (where MA is CH3NH3

+) using a broadband pump-probe spectroscopy in the broad range of 0.3-2.7 eV with 150 fs time resolution. By providing spectral signature of the various photoexcitations, we demonstrate the exciton-free carrier duality nature of the primary photoexcitations in these materials. Surprisingly, we also discovered the existence of the photoinduced polarization memory for both excitons and photocarriers. From the polarization memory dynamics in MAPbI3 we are able to obtain the excitons diffusion constant, D ≈ 0.01 cm2 sec- 1

which corresponds to large Ex diffusion length of > 100 nm.

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Additionally, the uses of carbon nanotubes (CNTs) as a flexible, transparent, lightweight and robust electrode material have been demonstrated in both DSSC as well as OPV devices. The application of CNTs as a charge collector with perovskite sensitized solid state planar PV and DSSCs is studied by us and reported at MRS Spring meeting.. Performance characteristics of CNTs within perovskite based hybrid OPVs are investigated and the role of CNTs as an efficient charge collector is extended to the inverted geometry.

For understanding the performance of multi-walled carbon nanotube (MWNT) sheets the microwave regime is essential for their potential use in high-speed, high-frequency applications. To expand current knowledge, complex AC conductance measurements from 0.01 to 50 GHz and across temperatures of 4.2 to 300K and magnetic fields up to 2 T were made on sheets of highly aligned MWNTs with strands oriented both parallel and perpendicular to the microwave electric field polarization. Sheets were drawn from 329 and 520 µm-high MWNT forests. Under all conditions, AC conductance is modeled approximately by a shunt capacitance in parallel with a frequency-independent conductance, but with no inductive contribution. This is consistent with diffusive Drude conduction as the primary AC transport mechanism up to 50 GHz. Further, it is found that the AC conductance is essentially independent of temperature and magnetic field.

CHENGCHENG ZHANG, I-1834, The University of Texas Southwestern Medical Center. SMALL MOLECULE MODULATORS OF ANGPTL RECEPTOR FOR STEM CELL EXPANSION AND LEUKEMIA TREATMENT. In Aim 1, while we already identified a number of small molecule chemicals that block a downstream signaling pathway of LILRBs, we did not identify small molecule chemicals that bind to LILRBs that can serve agonists or antagonists. To identify potential ligands of the receptors, we modified the original research plan and started to screen protein ligands and blocking antibodies of LILRBs. We successfully identified a series of blocking antibodies against LILRB2,3,4, as determined by the receptor reporter systems we developed. In parallel, we identified a binding protein of LILRB4, and we are testing whether this is an agonist or antagonist of the receptor. In Aim 2a, we showed that immobilized anti-LILRB2 efficiently supported ex vivo expansion of human cord blood HSCs, and published the results in Blood (Deng et al 2014, Blood, 124(6):924-35).

In Aim 2b, we showed that two of these identified small molecule compounds that inhibit LILRB downstream signaling delayed leukemia development in the mouse model of acute myeloid leukemia. In addition, we demonstrated that our newly developed anti-LILRB4 blocking antibody successfully blocks homing and induces mobilization of human leukemia cells in xenografted mouse models. This attested that an antagonist of LILRB4 may inhibit the development of LILRB4-expressing leukemia.

CHUN-LI ZHANG, I-1724, The University of Texas Southwestern Medical Center. BIOCHEMICAL REGULATION OF THE ORPHAN NUCLEAR RECEPTOR TLX.

The orphan nuclear receptor TLX is a master regulator of postnatal neural stem cell (NSC) self-renewal and neurogenesis; however, it remains unclear how TLX expression is precisely regulated in these tissue-specific stem cells. Through the support of Welch Foundation, we conducted systematic analysis of the sequences and factors that control TLX expression in neural stem cells. We demonstrated that a highly conserved cis-element within the Tlx locus functions to drive gene expression in stem cells. We further showed that the transcription factors SOX2 and MYT1 specifically interact with this genomic element to directly control Tlx enhancer activity during embryogenesis and in postnatal central nervous system, Knockdown experiments further reveal that SOX2 dominantly controls endogenous expression of TLX, whereas MYT1 only plays a modulatory role. Importantly, TLX is essential for SOX2-mediated in vivo reprogramming of astrocytes and itself also sufficient to induce neurogenesis in the adult striatum. Together, our findings unveil functional genetic interactions among transcription factors that are critical to neural stem cells and in vivo lineage reprogramming in the adult mammalian brain.

DAVID YU ZHANG, C-1862, Rice University. NATIVE CHARACTERIZATION OF DNA AND RNA STRUCTURE THERMODYNAMICS. The research team has finished developing fluorescent gel assays to characterize the native thermodynamics of fluorophore-DNA interactions, single nucleotide DNA dangle motifs, and multinucleotide DNA dangle motifs. These parameters sets have never before been reported. Multinucleotide dangles are discovered to have an asymptotically destabilizing thermodynamic effect on nearby DNA duplexing, contradicting the current standard model for DNA thermodynamics. A manuscript reporting on these findings has been submitted to Nature Communications for publication on April 6, 2015 and is currently in external peer review. Subsequently, the research team has developed a second generation method for native thermodynamic characterization which allows higher throughput and continuous characterization across a wide range of temperatures, allowing more accurate inference of ∆H0 and ∆S0

values. The team has initially applied these techniques to the characterization of DNA nucleotide modifications such as methylation on CpG motifs, as well as chemical groups such as C3 spacers and 5'-nitroindoles. Moving forward, the team will systematically characterize the thermodynamics of single nucleotide bulges, backbone modifications such as phosphorothioates, and additional nucleotide modifications such as hydromethylation, iso-C/iso-G, locked nucleic acids, and DNA-RNA chimera sequences.

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JUNJIE ZHANG, A-1863, Texas A&M University. THE STRUCTURAL BASIS OF RIBOSOMAL SILENCING IN TUBERCULOSIS. (1) We have characterized an Mtb Ribosomal silencing factor S (RsfS), which represses the ribosomal activity. Our cryo-EM structure of RsfS in complex with the Mtb 50S ribosome (paper accepted in Structure) shows the RsfS binds to the L14 protein on the Mtb 50S subunit, which displaces the 30S subunit to inhibit the protein synthesis. (2) We have determined the cryo-EM structure of the Mtb 70S ribosome at 5.6Å resolution (manuscript in preparation). This allows us to build a model for the entire Mtb 70S ribosome, including the unique rRNA and protein expansion segments. Compared with our structure of the Mtb 50S ribosome, we saw a 40º outward bending of a 107 nucleotide-long rRN4A expansion segments (termed "handle") upon 30S binding. This suggests the handle may have a role in regulating the 70S formation.

(3) We have determined a preliminary cryo-EM density map of the Mtb ribosome bound with the drug capreomycin at 4.5Å resolution. At this resolution, we can clearly see the density of the capreomycin and start to see some bulky protein sidechains from the ribosome. We would further improve the resolution of our density map by collecting more cryo-EM images at higher magnification to more clearly define the ribosomal residues that are interacting with capreomycin. We will then compare the drug-binding pocket of the Mtb ribosome with the ones in other bacterial ribosomes.

RENYI ZHANG, A-1417, Texas A&M University. CHEMICAL KINETICS AND MECHANISM OF HYDROCARBON OXIDATION REACTIONS. Experimental and theoretical studies have been carried out to investigate the hydrocarbon oxidation reactions initiated by the hydroxyl radical (OH) and ozone (O3) and to assess their contributions to formation of tropospheric ozone and secondary organic aerosol (SOA). Progress has been made in experimental studies of the oxidation of biogenic (isoprene and α-pinene) and anthropogenic (toluene and xylene) hydrocarbons. Using an environmental chamber, we have simulated the OH-initiated oxidation of isoprene, α-pinene, toluene, and m-xylene and elucidated their roles in aerosol nucleation and aging of primary particles, such as soot particles. Formation of nanoparticles from nucleation of the hydrocarbon oxidation has been examined and attributed to their distinct oxidation mechanisms and product yields, using a particle size magnifier (PSM) and thermal decomposition - ion drift - mass spectrometry (TD-ID-CIMS) capable of measuring the particle size and chemical compositions down to 1 nm. In addition, size-classified soot aerosols are introduced into the environmental chamber in the presence of hydrocarbons, photolytically generated OH, O3

, and nitrogen oxides. The evolution in the properties of soot particles is simultaneously monitored, including the particle size, mass, particle effective density, dynamic shape factor, mass fractal dimension, and coating thickness. In addition, quantum chemical calculations have been conducted to investigate the cluster formation from the interaction of organic acids, sulfuric acid, and amines. Geometry optimization and frequency calculations are further performed using high-level theories. Our experimental measurements and theoretical calculations provide evidence on the critical roles of organic species in atmospheric aerosol nucleation and growth.

XIUREN ZHANG, A-1777, Texas A&M University. BIOCHEMICAL BASIS OF ARABIDOPSIS ARGONAUTE 10 AS A DECOY FOR microRNAs. We have previously successfully Aims 1 and 2 stated in the proposal. To further extend our research the unique function of AGO10-miRl66, we have recently applied mosaic silencing technology to knockdown miR166 in particular tissues and developmental stages. We found that AGO10 represses miR165/166 activity in a range of regions emanating from embryo propers in the early embryogenesis, to the apical and central regions of the mature embryos, and eventually to the entire adaxial domains and vasculature tissues in the cotyledons and leaf primordia. These locations are essentially identical to the accumulation domains of PHABULOSA and REVOLUTA transcripts that are targeted by miR165/166. The Arabidopsis genome contains nine MIR165/166 genes. Sequestration of miRl65/166 through the promoters of MIR165b, MIR166a, MIR166b and MIR166g, but not other members, efficiently rescued the SAM defect in ago10 mutants. Comparison of the expression patterns of AGO10 and the four M1R165/166 members suggested the AGO10 quenches the non-cell-autonomous activity of miR165/166 that are produced outside and diffused into AGO10-confined niches. Thus, this study provides new insight into how the spatiotemporal regulation of the AGO10-miRl65/166 activity affects the SAM development.

We have further studied the mechanism of AGO10-miRl66 assembly, and identified a novel factor called RISC-implanted cleaning exo-ribonuclease (RICE1). We have found that RICE1 promotes RISC assembly through degrading miRNA star. We have submitted a manuscript to Cell for publication.

XUEWU ZHANG, I-1702, The University of Texas Southwestern Medical Center. STRUCTURAL BASIS FOR THE INTERACTION BETWEEN CLASS B PLEXINS AND PDZ-RhoGEF/LARG. To understand the high degree of specificity between class B plexin and PDZ-RhoGEF/LARG, we crystallized the full-length cytoplasmic region of PlexinB2 in complex with the PDZ domain of PDZ-RhoGEF. We determined the crystal structure of the complex at 3.2 Å resolution. The structure reveals that, in addition to the motif/PDZ domain interaction, plexin uses its three dimensional domain to form a secondary interface with the PDZ domain. Residues involved in the secondary interface are highly conserved, suggesting functional importance. We then conducted affinity measurements by using isothermal titration calorimetry. The results showed that the full-length cytoplasmic region of PlexinB2 binds the PDZ domain with a Kd

value of ~2 µM, approximately 10-fold tighter than the interaction between the isolated C-terminal motif and the PDZ domain.

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We tested the effects on the affinity of a panel of mutations in the secondary interface. Many mutations significantly decreased the binding, with some of them reducing the affinity to similar levels as the motif/PDZ interaction. These results support the notion that the secondary interface contributes to the specific and tighter interaction between plexin and PDZ-RhoGEF/LARG, ensuring faithful signaling. We plan to perform in vitro activity assays and cell-based functional assays to confirm that the secondary interface is important for activation of PDZ-RhoGEF/LARG and signaling inside the cell.

YAN JESSIE ZHANG, F-1778, The University of Texas at Austin. CHEMICAL SENSORS TO DETERMINE PROLINE ISOMERIC SPECIFICITY OF RNA POLYMERASE II.

The post-translational modification (PTM) states of the unique structure of RNA Pol II at the C-terminal domain have been found to be correlated to different stages of transcription. The interpretation of the biological implication of such PTM states are further complicated since there seems to be cross-talk between different sites. Rtrl, as well as its human homologue RPAP2, was initially identified by several labs as a eukaryotic phosphatase that targets the C-terminal domain of RNA polymerase II (CTD). However, in the only relevant crystal structure previously known (K. lactis Rtrl), neither an active site pocket nor phosphoryl-transfer activity was detected in K. lactis Rtrl, casting doubt on the function and enzymatic activity of this family of proteins. Recently, we determined the crystal structure of a new eukaryotic phosphatase, S. cerevisiae Rtrl. Our structural analysis of Rtrl revealed additional features that were disordered in the previously solved K lactis structure. For example, we detected within the continuous polypeptide of Rtrl a deep groove between the zinc finger core motif and a movable helical pair, potentially suitable for a substrate binding pocket. Consistent with this model, a solvent-derived sulfate ion was trapped in the groove, mimicking the phosphate binding mode. Through bioinformatics analysis and mutagenesis, we identified residues that are essential for the phosphoryl-transfer reaction which are conserved from yeast to human in both identity and function. Yeast strains with such mutations were defective in dephosphorylation of RNA polymerase II CTD and showed a phenotype of slowed growth. Our results resolve the conflicts of the previous structure as well as provide extended biochemical and biological mechanistic insight. Perhaps most importantly, our structure revealed that the protein folding of Rtrl differed dramatically from that of all previously solved phosphatases, suggesting a unique reaction mechanism for phosphoryl-transfer.

JOHN C.-G. ZHAO, AX-1593, The University of Texas at San Antonio. EXPEDITIOUS MODIFICATION OF ORGANOCATALYST STRUCTURES FOR IMPROVED STEREOSELECTIVITIES.

In the past grant year, we continued our investigation on applying the self-assembled modularly designed organocatalysts (MDOs) in asymmetric catalysis and synthesis, as proposed in our proposal. Last year we reported that we have achieved a highly diastereodivergent tandem Michael/Michael reaction for the synthesis of 8 of the 16 possible stereomers from the same substrates in excellent stereoselectivities (up to >99:1 dr and >99% ee). This year accomplished a highly diastereodivergent tandem hetero-Diels-Alder/oxa-Michael reaction, which can used for the synthesis of both cis- and trans-fused pyranopyrans in high enantioselectivities and diastereoselectivities (manuscript submitted). Also a tandem Mannich-Michael reaction was found to be useful for synthesizing different diastereomers of piperidines in high enantioselectivities and diastereoselectivities (research under progress). On a different research topic, we developed two different methods for the enantioselective synthesis of polysubstituted spirooxindoles using tandem Michael-Michael reactions (one paper now in press, the other one submitted); In the past grant year we also realized the first organocatalytic asymmetric Mannich reaction of esters, which are very tough substrates for catalytic reactions (manuscript submitted). We also discovered a novel amine-catalyzed C-C bond scission reaction, and we found it may be utilized for the highly enantioselective β-alkylation of saturated aldehydes (manuscript submitted). We published one paper on the enolate-mediated asymmetric aldol reaction and one paper on the enolate-mediated Mannich reaction. The latter paper was chosen as a "very important publication" by the journal editors. In addition, we continued our collaborations with Dr. Chen on MOE-catalyzed reactions and two papers were published.

ALEKSEI M. ZHELTIKOV, A-1801, Texas A&M University. OPITCAL DETECTION OF ULTRAFAST ELECTRON DYNAMICS AND ELECTRON-INITIATED CHEMICAL PROCESSES.

Experiments performed during the reporting period have shown that a combination of ultrashort pulses in the mid-infrared and nonlinear-optical methods of pulse characterization are ideally suited for the analysis of fundamental molecular motions, helping confront the long-standing challenges of chemically specific spectroscopy and recognition of molecular modes. We demonstrate that the spectral modulation of an ultrashort mid-infrared pulse induced by molecular rovibrational modes can give rise to high-visibility interference patterns and well-resolved echo revivals in the time domain, which can be read out by means of cross-correlation frequency-resolved optical gating based on broadband four-wave mixing in a gas phase, suggesting a powerful tool for the detection, recognition, and remote sensing of molecular vibrations and rotations. We have also experimentally demonstrated that time-domain modulation of stimulated emission depletion (STED), combined with properly designed lock-in detection, can radically enhance the contrast of fluorescent images of strongly autofluorescent biotissues and chemical systems. In our experiments, the temporally modulated STED technique, implemented with low-intensity continuous-wave laser sources, is shown to provide an efficient all-optical suppression of a broadband fluorescent background, allowing the contrast of fluorescent images of mammal brain tissues tagged with nitrogen-vacancy diamond to be increased by five orders of magnitude. As a part of the program toward developing efficient tools for chemically specific spectroscopy in the mid-infrared, a physical scenario whereby freely propagating mid-infrared pulses can be compressed to pulse widths close to the field cycle has been identified, enabling the generation of sub-two-cycle pulses with a peak power up to 60 MW are generated in the range of central wavelengths tunable from 5.9 to 6.3 µm.

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JUNRONG ZHENG, C-1752, Rice University. MULTIPLE-DIMENSIONAL OPTICAL SPECTROSCOPY. In the last year, we made three major breakthroughs and one important measurement: (1) We built the first multiple-dimensional Visible/Far-IR-THz Spectroscope in the world that allows the electron/vibrational couplings in molecules and materials to be directly monitored in real time. (J. Chem. Phys., 142, 212447, 2015) (2) We demonstrated that the long-held doctrine that nonresonant molecular energy transfers in liquids are governed by phonon compensation is incorrect. It should be dominated by the dephasing mechanism we proposed. (JPCA, 119, 669-680, 2015) (3) We systematically finalized our angstrom molecular ruler method based on vibrational energy transfer measurements, which allows transient short range molecular distances (<1 nm) that were previously very challenging to determine to be directly measured. It was featured in JPCB. (JPCB, 119, 4333-4349, 2015)

(4) We demonstrated that molecular clustering in liquids that cannot be determined by the currently most popular method - neutron scattering - can be determined by our vibrational energy transfer method. (JPCB, DOI: 10.1021/acs.jpcb.5b04530, 2015)

QING ZHONG, I-1684, The University of Texas Southwestern Medical Center. REGULATION OF THE CLASS III P13K BY NUTRIENT-SENSING KINASES IN AUTOPHAGY. We have generated two critical reagents for this proposed study. 1), NRBF2 knockout mouse embryonic fibroblasts complemented with wild type NRBF2 and NRBF2 AA and DD phosphorylation mutants. These stable cell lines will be crucial to study the function of NRBF2 phosphorylation in the regulation of PI3KC3 activity and autophagy. 2), NRBF2 phospho-antibodies that specifically recognize the phosphorylated form of NRBF2. This reagent will be used to evaluate the endogenous NRBF2 phosphorylation upon autophagy stresses in a mTORC1 dependent manner.

We have also made significant progress in understanding the function of NRBF2-ATG14 in autophagy. We have discovered that, ATG14 has an unexpected function in mediating autophagosome-lysosome fusion, in addition to its known function in autophagy activation. This work is recently published in Nature. In our preliminary results, we found that NRBF2 might regulate this ATG14 mediated function in autophagosome fusion. We will further explore its precise function and mechanism in this process.

HONGCAI JOE ZHOU, A-1725, Texas A&M University. EFFICIENT CARBON CAPTURE WITH FUNCTIONALIZED POROUS POLYMER NETWORKS (PPNs). We report a facile one-pot synthetic method to produce large scale metalloporphyrin containing porous polymer networks, named PPN-23 and PPN-24, of which PPN-24 is the firstly reported 3D porphyrin based PPNs obtained by using this bottom-up synthetic strategy. This unique methodology is based on the extended condensation reaction between pyrrole and aromatic aldehydes including benzene-1,3,5-tricaialdehyde (PPN-23) and tetrakis(4-formylphenyl)silane (PPN-24). Porphyrin based PPNs are very exciting due to the presence of basic pyrrole containing macrocyclic cavity, which facilitates strong interaction with Lewis acid CO2. These materials possess high surface areas and demonstrated outstanding adsorption capacity for CO2. This simple and affordable synthetic approach described here may contribute significantly in wide-scale applications in environmental research. We also report the fabrication of two amine functionalized PPNs, namely PPN-80 and PPN-81, based on the nucleophilic substitution reaction between chloromethyl benzene and ethylene diamine. For PPN-81, a surfactant template is also employed to direct the assembly, and leads to enhanced porosity and subsequent superior adsorption performance. The abundant secondary amine groups incorporated in the structure enable these PPNs with selective CO2

adsorption ability.

CHAIR GRANTS

ZHIQIANG AN, CHAIR AU-0042, The University of Texas Health Science Center at Houston.

Dr. An's laboratory is well published and funded during the 2014-2015 academic year. The group currently consists of more than 15 students, postdoctoral fellows, and scientists. Dr. An authored/co-authored multiple peer reviewed scientific journal articles and presented scientific lectures in universities, industries, and at conferences both nationally and internationally during the 2014/2015 academic year. Dr. An lab is well funded by grants from Johnson & Johnson, Merck, UT system Star awards, PanaMab, CPRIT and the NIH. Dr. An was also active in both graduate student and postdoctoral fellow training and in participation of committees and other professional activities, including journal editorial boards. Most notably, Dr. An was awarded more than $7 million dollars of research funding from different sources during the 2014-15 academic year. Dr. An was elected Fellow, Society for Industrial Microbiology and Biotechnology (SIMB) in 2015.

ERIC V. ANSLYN, CHAIR F-0046, The University of Texas at Austin.

This is the first Welch Progress Report for Eric Anslyn as the holder of the Welch Regents Chair. However, because the papers published over the previous year were primarily supported from a prior Welch Grant, this report discusses the work described in those papers. Thus, there is a one-year lag in reporting work supported by the Chair endowment. Next year's Progress Report will pick-up the research performed under the Chair Endowment. Yet, in the last paragraph a discussion of the current supported work is discussed.

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Our group is generally involved in the creation of optical sensors for a variety of applications. In many cases, multi-component assemblies are generated that involve cascades of reactions triggered by the addition of chemical analytes. Specifically, we have used this strategy to create methods for the rapid analysis of enantiomeric excess for parallel-synthesis routines. There were two advances in this regard over the last funding period. One was a detailed mechanistic study of a 4-component assembly that creates hemi-aminal ethers that report the ee values of chiral alcohols. A second study exploited the Majority Rules Effect (MRE) to significantly lower the error in determining ee values. Both advances have made the determination of ee in pharmaceutical firms a significantly more facile task. Another area of major focus for our group is the creation of differential sensing arrays for the analysis of complex mixtures in a manner that mimics the mechanisms of the mammalian senses of taste and smell. In this regard we created an array of SOX-peptides that can pattern the chemical identity of kinase enzymes, their concentrations, and inhibitors thereof. In addition, in a continuation of our long association with the analysis of wine, we reported the first cross-reactive analysis using chemical receptors with human taste panels.

The work involving the Welch Regents Chair continues the analysis of ee values, but also takes the differential sensing routines to the analysis of one of the hardest classes of analytes mother nature presents: glycerides. In a paper that is under review, we show how a suite of serum albumins with fluorescence indicators can pattern this analysis with excellent reproducibility and predictive properties.

DANIEL W. ARMSTRONG, CHAIR Y-0026, The University of Texas at Arlington. In a series of five papers we examined the ability of derivatized cyclofructan 6 (CF6) to form stereoselective and enantioselective complexes with biaryl atropisomers, aziridines, ruthenium (II) polypyridyl complexes and therapeutic peptides. The metal ion binding properties of CF6 also were examined. Insights into the mechanism of retention and chiral discrimination were presented. The importance of п-п interactions, hydrogen bonding and steric repulsive effects were evident. Gas phase vs. liquid phase interactions of aziridines were compared. In an evaluation of the metal binding properties, it was found that CF6 and derivatized CF6 differed considerably. Metal ion binding was stronger in organic solvents than in water and stronger in methanol than acetronitrile. Superfically porous particle (SPP) supports permit high efficiency separations at lower back pressure than analogous fully porous particles (FPPs). This was demonstrated conclusively and for the first time for enantiomeric separations and for HILIC (hydrophilic interaction chromatography) separations. At the highest flow rate, up to 7x higher efficiencies were obtained, often at half the anlaysis times. Despite the lower selector loadings on SPPs, the selectivities (a) were not compromised.

A highly sensitive paired ion electrospray ionization mass spectrometry (PIESI – MS) approach was developed for the trace determination of sphingolipids. Apart from their structure role, specific sphingolipids can play a role in cell signaling and as disease markers. With the optimal pairing reagents, detection limits ranged from low femtomole to picomole levels for 14 selected sphingolipids. This improved the detection sensitivity of ESI-MS for many of these analytes up to ~4000 times.

M. ZOUHAIR ATASSI, CHAIR Q-0007, Baylor College of Medicine. Lymph node cells (LNC) from SJL (H-2(s) and BALB/c (H-2(d) mice primed once with inactivated botulinum neurotoxin type A (BoNT/A) were examined for their responses to each of 32 (L1-L32) synthetic overlapping peptides (19 residues each) that encompass the entire L chain (residues 1-448) of BoNT/A. LNC of SJL responded strongly to six regions on, L2 (residues 15-23), L10/11/12 (127-173), L19 (253-271) and L21 (281-299), and moderately to weakly to L9 (113-131), L14/15 (183-215) and L27 (365-383). BALB/c gave a substantial T-cell response only to peptide L12 (residues 155-173). The T cell recognition profiles to the L-chain peptides in these two strains after multiple BoNT/A injections weakened in SJL and stayed essentially the same in BALB/c, although responses to BoNT/A increased. In SJL, response to L10 (127-145) remained highest in the later profile. Strong responses against L12 (155-173) observed in both strains at early stage were reduced to an insignificant level. Cross-reactivity to tetanus neurotoxin by BoNT/A-specific T cells was observed in SJL but not in BALB/c. Design of an effective synthetic peptide vaccine will require incorporation of both T cell- and Ab-recognition elements of the BoNT molecule. The results have been published. Botulinum neurotoxins (BoNTs) possess unique specificity for nerve terminals. Binding, an obligate event for cell intoxication, is believed to occur through the heavy-chain C-terminal (HC) domain. It is followed by toxin translocation and entry into the cell cytoplasm, which is thought to be mediated by the heavy-chain N-terminal (HN) domain. Submolecular mapping analysis by using synthetic peptides spanning BoNT/A and mouse brain synaptosomes (SNPs) and protective antibodies against toxin from mice and cervical dystonia patients undergoing BoNT/A treatment revealed that not only regions of the HC domain but also regions of the HN domain are involved in the toxin binding process. Based on these findings, we expressed the BoNT/A region comprising HN domain residues 729 to 845 (HN729-845). HN729-845 bound directly to mouse brain SNPs and substantially inhibited BoNT/A binding to SNPs. The binding involved gangliosides GT1b and GD1a and a few membrane lipids. The peptide bound to human or mouse neuroblastoma cells within 1 mm. Peptide HN729-845 protected mice completely against a lethal BoNT/A dose (1.05 times the 100% lethal dose). This protective activity was obtained at a dose comparable to that of peptide 967-1296 in the HC domain. These findings strongly indicate that HN729-845 and, by extension, the HN

domain are fully programmed and equipped to bind to neuronal cells and in the free state can even inhibit the binding of the toxin. The results have been published.

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Intensive research in this laboratory over the last nineteen years has aimed at understanding the molecular bases for immune recognition of botulinum neurotoxin, types A and B and the role of anti-toxin immune responses in defense against the toxin. Using 92 synthetic 19-residue peptides that overlapped by 5 residues and comprised an entire toxin (A or B) we determined the peptides' ability to bind anti-toxin Abs of human, mouse, horse and chicken. We also localized the epitopes recognized by Abs of cervical dystonia patients who developed immunoresistance to correlate toxin during treatment with BoNT/A or BoNT/B. For BoNT/A, patients' blocking Abs bound to 13 regions (5 on L and 8 on H subunit) on the surface and the response to each region was under separate MHC control. The responses were defined by the structure of the antigen and by the MHC of the host. The antigenic regions coincided or overlapped with synaptosomes (SNPS) binding regions. Antibody binding blocked the toxin's ability to bind to neuronal cells. In fact selected synthetic peptides were able to inhibit the toxin's action in vivo. A combination of three synthetic strong antigenic peptides detected blocking Abs in 88% of immunoresistant patients' sera. Administration of selected epitopes, pre-linked at their Nα group to monomethoxypolyethylene glycol, into mice with ongoing blocking anti-toxin Abs, reduced blocking Ab levels in the recipients. This may be suitable for clinical applications. Defined epitopes should also be valuable in synthetic vaccines design. Letter to Editor (J of Clinical and Cellular Immunology)

A review article "Autoimmune Disorders: An Overview of Molecular and Cellular Basis in Today's Perspective by Sayantan Ray, Nikhil Sonthalia, Supratip Kundu and Satyabrata Ganguly" was published [J. Clin Cell Immunology 2012, S10]. We were astounded by the extent of similarity of this publication to a previous paper we published four years earlier in Autoimmunity [Atassi MZ, Casali P (2008) Molecular mechanisms of autoimmunity. Autoimmunity 41: 123-132.]. Large sections and whole paragraphs were copied and pasted without any change or reference of the source. So we subjected the article to analysis by iThenticate software and found that the extent of plagiarism in the article of Ray et al., is 69%. The source was not acknowledged as none of the source publications from which they copied and pasted copiously is cited. The article by Ray et al. [J. Olin and Cell Immunology 2012, S10] is an example of extreme plagiarism. It undermines scientific pursuit and vitiates the investigational spirit of hard work and creativity. The authors of this plagiarized material displayed gross disregard to basic scientific integrity and lack of respect to the prominent scholarly repute of the J of Clinical and Cellular Immunology.

VYTAS A. BANKAITIS, CHAIR BE-0017, Texas A&M University Health Science Center. We have made progress in seven major areas this year. Area 1 – Sec14-like phosphatidylinositol transfer proteins (PITP5) integrate diverse territories of intracellular lipid metabolism with stimulated phosphatidylinositol-4-phosphate production, and are discriminating portals for interrogating phosphoinositide signaling. Last year we validated the first small molecule inhibitors (SMIs) of the yeast PITP Sec14. These SMIs are nitrophenyl(4-(2-methoxyphenyl)piperazin-1-yl)methanones (NPPMs), and are effective inhibitors in vitro and in vivo. This past year we capitalized on that advance by undertaking an unbiased genetic approach to address these issues. We have now identified a structural 'bar-code' that predicts drug sensitivity vs resistance among highly homologous Sec14-like proteins – some of which are drug sensitive and some which are not. That MS is nearing completion and is slated for submission by September. Moreover, using variomics technologies we are identifying what other genes play a role in resistance to NPPMs. Area 2 – Lipid droplet (LD) utilization is an important cellular activity that regulates energy balance and lipolytic release of lipid second messengers. As fatty acids exhibit both beneficial and toxic properties, their release from LDs must be controlled. We capitalized on our discovery that yeast Sfh3, an unusual Sec14-like phosphatidylinositol transfer protein (PITP), is an LD-associated protein that inhibits lipid mobilization from these particles, to characterize a new and unusual activity required for targeting of Sfh3 to LIDS. This activity is not a classical 'receptor'. Rather it regulates the surface properties of the LD, we have evidence that it has intrinsic and novel acyltransferase activity, and that its production is subject to very unusual mRNA splicing program. We are presently characterizing this activity. Area 3 – Root hairs are elongated extensions of plasma membrane designed for efficient nutrient absorption. Their development involves a polarized membrane growth program which initiates at a precise position on the root hair epidermal cell plasma membrane. The Arabidopsis AtSfh1 protein is critical for root hair biogenesis, and it is comprised of an N-terminal Sec14-domain and a C-terminal nodulin domain of the Nlj16 family. We discovered the unique modular domain organization ofAtSfh1 regulates phosphatidylinositol-4,5-bisphosphate [PtdIns(4,5)P2] signaling in polarized root hair growth. The Sec14-domain supports PtdIns(4,5)P2 synthesis, and PtdIns(4,5)P2 subsequently directs multiple aspects of the root hair tip-growth program. We further demonstrated that the AtSfh1 nodulin domain is a high-affinity PtdIns(4,5)P2 binding module, and that AtSfh1 PtdIns(4,5)P2- binding activity is required for polarized PtdIns(4,5)P2 distribution during root hair development. Those findings describe a mechanism for how signaling machines can be organized to produce highly diverse, yet coherent and high resolution membrane signaling systems. One half of this story was published in a major paper in Molecular Biology of the Cell. The second half is almost completed and slated for submission as a major paper by September 2015.

Area 4 – To understand how PITPs work as molecules to stimulate and organize phosphoinositide signaling, it is essential to understand how these proteins bind and release their lipid ligands. We have now made substantial progress on Sec14 using Cys-directed probe mapping, and are now using hydrogen/deuterium exchange technology to map protein dynamics during the lipid exchange reaction at atomic resolution. We have employed computational simulation methods to model how both Sec14-like and mammalian PITPs bind membranes and the conformational dynamics of these proteins associated with lipid exchange. Genetic and biochemical methods are being used to test the predictions of these simulations and, satisfyingly, supporting data are being collected.

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Area 5 – This year we generated PITPa conditional knockout mice. We previously showed the constitutive knockout of this gene results in a very rapid onset spinal neurodegenerative disease. Moreover, we generated loss-of-function mice for its close homologs PITPb and PITPnc1. These colonies are now being expanded for analysis of mutant phenotypes. Interestingly, we have some data that PITPa and PITPb double deficiencies compromise embryonic neural stem cell self-renewal and this area is now being actively investigated. Area 6 – Inborn errors of metabolism (IEMs) occur with high incidence in human populations. Especially prevalent among these are inborn deficiencies in fatty acid beta-oxidation (FAO) that are clinically associated with developmental neuropsychiatric disorders, including autism. In the last year we discovered that neural stem cell (NSC)-autonomous defects in the activities of TMLHE (an autism-risk factor that supports long-chain FAO by catalyzing carnitine biosynthesis), of CPT1A (enzyme required for long-chain FAO transport into mitochondria), or with fatty acid mobilization from lipid droplets depleted NSC pools from mouse embryonic neocortex. The NSC depletion resulted from increased incidence of symmetric differentiating divisions. Our documentation for a direct role for FAQ in controlling NSC self-renewal vs differentiation in mammalian embryonic brain identifies stem cell homeostasis as a significant mechanism for linking IEMs with human cognitive disorders such as autism. This MS is under review at Cell Reports.

Area 7 - We described a new set of protein:protein interactions involving the cystic fibrosis transmembrane regulator (CFTR) protein that govern its trafficking itinerary through the mammalian endomembrane system. The insights gained suggest new ideas for manipulating the system to reduce the severity of cystic fibrosis. This McDermott et al manuscript is in revision at PlosOne after a round of positive reviews.

ALLEN J. BARD, CHAIR F-0021, The University of Texas at Austin. Over the reporting period (June 1, 2014 through May 31, 2015), we have extended the use of the scanning electrochemical microscope (SECM) by developing a means of using the SECM for in vitro studies of biological systems using micro-3D printing techniques. We have also been able to use the SECM to detect the short lived radical cation intermediate in the oxidation of N,N-Dimethylaniline. We continue our interest in the surface interrogation mode of SECM, where we have investigated water oxidation on CoPi and IrOx electrocatalysts, yielding insight into the possible intermediates involved during the catalytic reaction. We also continue using SECM-based combinatorial methods to screen photocatalysts and investigate their photoelectrochemical (PEC) properties. We have extended our understanding of collisions on ultramicroelectrodes, particularly collisions of emulsion droplets, observing attoliter nitrobenzene droplet collisions by means of complete reduction of nitrobenzene to the nitrobenzene anion. In general, we have also explored fundamental studies of collision events to attempt to develop an analytical technique for the detection of ultra-low concentrations of analyte (fM to aM) by using the time of first arrival of an adsorbate.

Finally, we have developed a spectroelectrochemical method for studying electroactive defects on electrode surfaces, allowing insight into the number and size dimensions of pinholes in electrodeposited layers and/or self assembled monolayers.

ANDREW R. BARRON, CHAIR C-0002, Rice University. Silicon solar cells with nanopore-type black silicon (b-Si) anti-reflection (AR) layers and self-aligned selective emitter (SE) are reported in which the b-Si structure is prepared without the traditional addition of a nanoparticle (NP) catalyst. The contact-assisted chemical etching (CACE) method here is the first time reported, in which the metal top contacts on silicon solar cell surfaces function as the catalysts for b-Si fabrication and the whole etching process can be done in minutes at room temperature. The CACE method is based on the metal-assisted chemical etching (MACE) solution but without or metal precursor in the Si etchant (HF:H2O2:H2O), and the Au top contacts, or catalysts, are not removed from the solar cell surface after the etching. The effects of etching time, HF and H2O2 concentration and the HF:H2O2 ratio on the b-Si morphology, surface reflectivity, and solar cell efficiency have been investigated. Higher [HF] and [H2O2] with longer etching time cause collapse of the b-Si nanoporous structure and penetration of the p-n junctions, which are detrimental to the solar cell efficiency. The b-Si solar cell fabricated with the HF:H2O2:H2

O volume ratio of 3:3:20 and a 3 min-etch time shows the highest efficiency 8.99% along with a decrease of reflectivity from 36.1% to 12.6% compared to the non-etched Si solar cell.

RAY H. BAUGHMAN, CHAIR AT-0029, The University of Texas at Dallas.

Welch Chair support helped enable eleven refereed publications during the report period, including one publication in Science. In the Science publication we report fabrication of highly stretchable (up to 1320%) sheath-core conducting fibers by wrapping fiber-direction-oriented carbon nanotube sheets on stretched rubber fiber cores. The resulting structure exhibited unique short-period and long-period sheath buckling that reversibly occurred out-of-phase in axial and belt directions, which enabled the resistance change for 1000% stretch to be below 5%. By including other rubber and carbon nanotube sheath layers, we demonstrate strain sensors generating 860% capacitance change, and electrically powered torsional muscles that operate reversibly by a coupled tension-to-torsion actuation mechanism. Also, Welch Chair support helped enable the issuance of two patents in the US and publication of three patent applications. Additionally, this funding helped enable our licensing two patents to Lintec Corporation, which started their new commercialization facility five miles from UTD, in order exploit NanoTech Institute capabilities. The Welch Chair supported NanoExplorer high school students (about 45 strong in the program year), our undergraduate students, and several outreach events at the Perot Museum of Nature and Science. Welch Chair seed funding was leveraged to obtain NanoTech Institute funding from the United States Air Force, the United States Navy, NASA, the US Korea NBIT III program, and numerous companies.

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TADHG P. BEGLEY, CHAIR A-0034, Texas A&M University. Molybdopterin biosynthesis: The enzyme MoaA catalyzes the first step in molybdopterin biosynthesis. This reaction involves the insertion of C8 of the purine into the C2'-C3' bond of the ribose. We have now completed a mechanistic characterization of this reaction. Our strategy involved trapping of the radical at C3', trapping of the addition product of this radical to C8 of the purine and exploration of the later steps in the reaction using 2'-deoxyGTP. We have now published a total of five papers outlining the mechanism of this complex enzyme - all supported by the Welch Foundation. Riboflavin catabolism: We have now identified a riboflavin catabolic operon in a bacterial strain that we isolated from the DSM riboflavin production plant in Switzerland, We have overexpressed each of the proteins and identified a riboflavin lyase as the first step in the pathway. Mechanistic studies on this enzyme are in progress. At this point, we believe that we have a new flavoenzyme mechanism. Two manuscripts are in preparation. Menaquinone biosynthesis by the futalosine pathway: Our studies have focused on characterizing the mechanism of MqnE. This enzyme catalyzes the addition of the adenosyl radical to dehydrated chorismate followed by rearrangement. We have successfully reconstituted the reaction and characterized the mechanism using substrate analogs. Welch Foundation support has now enabled us to obtain an NSF grant to support this project. Heme catabolism: While heme is ubiquitous in the environment, we had a difficult time isolating heme catabolic bacteria. In the end, screening of a soil sample obtained from a temple in Nepal, where animals have been regularly sacrificed over several hundred years, yielded the needed catabolic strains. We are currently developing a screen for use in the cloning of the catabolic genes. NAD Biosynthesis: We have elucidated the mechanism of the NadA-catalyzed formation of the pyridine ring of NAD. This mechanism was an unsolved problem in cofactor biosynthesis since Gholson first detected the quinolinate synthase activity in Escherichia coli cell-free extract almost 50 years ago. The identification of the DHAP ligation to the [4Fe-4S] cluster in the NadA/DHAP structure demonstrates that NadA shows remarkable versatility in its use of a [4Fe-4S] cluster as a Lewis acid in catalyzing reactions of α-ketols. This cluster facilitates two enolization reactions, two dehydrations, and one carbonyl addition reaction, thus enabling a simple active site to use just two residues (His21 and Glu198) to catalyze the complex assembly of quinolinic acid. B12

Biosynthesis: Our studies are focused on the enzymology of the formation of the dimethylbenzimidazole ligand. We have identified the gene involved in the anaerobic formation of hydroxybenzimidazole and are making good progress on the mechanism of the aerobic assembly from riboflavin.

WESTON T. BORDEN, CHAIR B-0027, University of North Texas During the past year, one subject of my group's research has continued to be the use of negative ion photoelectron spectroscopy (NIPES) to measure singlet-triplet energy differences. In an ongoing collaboration with Dr. Xue-Bin Wang at PNNL, we analyzed the the NIPE spectrum of (CO)3 and showed it indicated that (a) neutral (CO)3 has a singlet ground state; (b) this singlet rapidly fragments to three molecules of CO; and (c) the lowest triplet state rapidly fragments to CO + C2O2

in its triplet ground state. NIPES also confirmed our prediction that the diradical, 1,2,4,5-tetraoxatetramethylenebenzene, has a singlet ground state, thus violating Hund's rule. We collaborated with an international group of researchers, led by Professor Jonathan Sessler on understanding why triprotonation changes the ground state of an annelated rosarin from a singlet to a triplet. In response to an invitation to contribute a chapter to a book about the fifty-year history of the James Flack Norris Award in Physical-Organic Chemistry, I wrote about my fifty-year fascination with diradicals. I was also invited to contribute two journal papers - one to the Israel Journal of Chemistry on my perspective on physical-organic chemistry, and the other to a memorial issue of the Journal of Computational Chemistry, in honor of the late Professor Paul von Ragué Schleyer. Another area of research in which my group has been active is tunneling, especially by carbon, in organic reactions. We published a paper, predicting very rapid ring opening of two heterocycles by tunneling. Derivatives of these compounds had previously been claimed to be the products of two rearrangement reactions; and our computational finding, that these molecules would not have survived the conditions of these reactions, led to revisions of the previously assigned structures.

ALAN H. COWLEY, CHAIR F-0003, The University of Texas at Austin. New sterically shielded carbenes with branched aromatic substituents have been prepared and their crystal structures determined by means of X-ray crystallography. Particularly large catalytic efficiencies were evident for the sterically shielded palladium carbine complexes. The most active catalysts were found to be the monocarbene complexes of palladium chloride and iodide, both of which feature highly branched substituents.

Organic based emissive materials continue to attract significant attention due to their applications in a variety of solid state optoelectronic devises. Unfortunately, however, the emission intensities are typically reduced in the solid state. In the present work, bis(imino)acenaphthene zinc complexes with methylated aryl substituents were synthesized and examined from the standpoint of their photoluminescent properties. Two of the complexes were found to emit via an aggregation induced pathway while the other two complexes were found to be mon-emissive. Detailed X-Ray crystallographic studies provided valuable insights into the structural differences between emissive and non-emissive complexes.

RICHARD M. CROOKS, CHAIR F-0032, The University of Texas at Austin. With regard to catalysis, we work very closely with the Henkelman group at UT-Austin to correlate theory and experiment. Specifically, the Henkelman group uses density functional theory to predict the structure of 1-2 nm metallic and bimetallic metal nanoparticle catalysts that will be efficient for certain important electrochemical reactions. The Crooks group then uses a dendrimer templating method to synthesize experimental models that correlate nearly exactly to the theoretical constructs. Following detailed characterization of these materials, electrocatalytic experiments are carried out and the results compared to the theoretical predictions. This results in adjustments to the theory, new predictions, and additional testing of improved experimental models. This iterative strategy has led to a number of important new insights that will, we hope, lead to a day when effective and efficient catalysts can be designed on computers rather than by trial and error in the lab.

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We also have a relatively new interest in desalting seawater. Our studies are at a very early stage, but we can say with certainty that the method is more energy efficient than reverse osmosis (the gold standard). We are now focused on developing a better understanding of how the fluid dynamic and electrochemical processes affect efficiency.

OLAFS DAUGULIS, CHAIR E-0044, University of Houston. A method for aminoquinoline-directed, cobalt-promoted dimerization of benzamides has been developed. Reactions proceed in ethanol solvent in the presence of Mn(OAc)2 cocatalyst and Na2CO3

base and use oxygen as a terminal oxidant. Bromo, iodo, nitro, ether, and ester moieties are compatible with the reaction conditions. Cross-coupling of electronically dissimilar aminoquinoline benzamides proceeds with modest yields and selectivities.

LUIS ECHEGOYEN, CHAIR AH-0033, The University of Texas at El Paso. This report covers the progress made since July, 2014. Welch Foundation support was acknowledged in 14 publications in last year's report and this year we acknowledge eighteen new articles, ranging in research topic from empty and endohedral fullerene functionalization to Solar Cells and Covalent Organic Frameworks (COFs) for efficient and selective CO2 binding and capture. Two of these articles were published in J. Am. Chem. Soc., four in Chem. Eur. J., one in Chem. Commun. and others in journals like J. Mat. Chem. (A & B). In the interest of brevity, this report will only highlight the results reported in a couple of the articles acknowledged and then describe some recent and as yet unpublished results concerning mutifunctionalization of endohedral fullerenes, which are currently being written up for publication. Functionalization of C60 and C70 with newly designed reagents has led to new structural architectures never reported before. The reaction of the tetrakis[di(ethoxycarbonyl) methano]-C60 (1) with Ru3(CO)12 afforded the first bis-parallel C60–metal cluster complex: parallel-[Ru3(CO)9]2{µ3

-η2,η2,η2-

C60[C(COOC2H5)2]4}. The two triruthenium groups are found in either a parallel or a tilted orientation relative to each other, as determined by NMR. Only the parallel form was characterized by X-ray crystallography. In addition to independent multiple additions to empty fullerenes we also designed and synthesized new tethered reagents for connected bis-additions to C60 and C70

, and some were found to lead to very sterically congested [6,6] bis-adducts as well as to [5,6] bis-adducts. The latter were observed to undergo spontaneous and efficient photooxygenation and to the eventual formation of a cage-opened structure. X-Ray crystal structures were obtained for the [6,6-[6,6] tethered bis-adduct and also for the photooxygenated product.

J. RUSSELL FALCK, CHAIR I-0011, The University of Texas Southwestern Medical Center. Contributions to synthetic methodology include: (1) the Ru(II)-catalyzed C-H/N-H bonds functionalization of 2-phenyl imidazole with alkynes; (2) a review of transition metal catalyzed element-cyano bond activation; (3) transition metal free ipso-functionalization of boronic acids was reviewed; (4) a series of stable 14,15-EET surrogates was prepared and evaluated for vasodilation; (5) conjugated dienes were regio- and stereo-selectively epoxidized by methyltrioxorhenium (MTO) whereas enantio-selective epoxidations could be achieved using a Ti(IV)-salan catalyst; (6) enantiomeric GC and HPLC separations of N-H/N-Me aziridines were developed. In a series of collaborative studies, we reported: (1) cytochrome (CYP) 2c44 epoxygenase regulates sodium channel activity in the distal nephron and blood pressure responses to increased dietary salt; (2) epoxyeicosatrienoic acids (EETs) improve amyloid b-induced mitochondrial dysfunction in hippocampal astrocytes; (3) Gs

-protein activation of endothelial cells by 11,12-EET is specific to the R,S-enantiomer; (4) a synthetic EET analog lowers blood pressure in animal models of hypertension; (5) mice expressing human CYP4F2 have increased 20-hydroxyeicosatetraenoic acid (20-HETE) levels and angiogenesis; (6) pharmacologic manipulation of CYP epoxygenase shows promise as a therapy to limit renal damage from hypertension; (7) lowered 20-HETE impairs myogenic and adenosine responses in Dahl salt sensitive rats; (8) obesity lowers EET levels; (9) CYP13Al2 is a PUFA-epoxygenase in C. elegans and involved in reoxygenation behavior; (10) 2-arachidonoylglycerol is a substrate for microsomal epoxide hydrolase; (11) a synthetic 20-HETE analog modulated septic shock; (12) PPARa is required for EET protective effects in cardiomyocytes; (13) hypertension is a major contributor to 20-HETE renal injury in diabetes; and (14) synthetic EETs reduce infarct size and cardiac dysfunction.

ANDREW FUTREAL, CHAIR G-0040, The University of Texas M. D. Anderson Cancer Center.

More recently, we have completed a study that, for the first time, elucidates the heterogeneity within individual patient's lung cancers. This is our first look at the spatial and temporal genomic architecture and complexity of the most common cancer. We focused our work on localized disease (no distant metastasis) and found that there is substantial regional difference in mutations from one part of the tumor to another. Strikingly, 21/22 mutations in known cancer genes are present throughout all parts of the tumor. This is in stark contrast to our prior work on kidney cancer. Further, and perhaps most interestingly, whilst we were working on this contemporary cohort of patient samples, three patients suffered relapses. We then analyzed the data and found that there is a statistically significant association of increased complexity of the tumor and risk of relapse. We are moving rapidly to a much larger confirmation study. If this result holds, it could be practice changing for early stage lung cancer –suggesting that some early stage lung cancers may benefit from adjuvant therapy in what is a heretofore-surgical setting.

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VADIVEL GANAPATHY, CHAIR BI-0028, Texas Tech University Health Sciences Center. I assumed Welch Chair effective October 1, 2014. Until then, Dr. Douglas Stocco held the Chair. From June through September 2014, Dr. Stocco was using the Welch Chair funds to support a part of his salary and also to support three of his research personnel. When I was recruited last year, the Welch Chair funds were included as a part of my start up package. Effective October 2014, a part of my salary came from these funds. I also used a little bit of these funds for research supplies.

Since I arrived here in Lubbock in October 2014, I wrote two manuscripts based on the data collected at my former institution (Georgia Regents University).

The first manuscript describes the conditional nature of the tumor-suppressive function of the short-chain fatty acid transporter Slc5a8. Even though the tumor-suppressive function of this transporter has been demonstrated in various cancer cells in vitro, there was not in vivo data to support such a role for the transporter. When experiments were done using Slc5a8-null mice to assess the tumor-suppressive function of the transporter in colon in vivo, the results came out negative. This was surprising because we have demonstrated the transporter's tumor suppressive role in mammary gland using the same Slc5a8-null mice. We then hypothesized that the tumor-suppressive function of this transporter in colon might be related to dietary fiber content because of the consequent changes in the production of short-chain fatty acids. We tested this hypothesis and found out that it was indeed true. These findings were published in Biochemical Journal (doi: 10.1042/BJ20150242).

The second manuscript described the tumor-promoting function of the amino acid transporter SLC6A14. To study the role of this transporter in cancer, we generated Slc6a14-null mice. When the transporter is deleted, the growth and progression of breast cancer is delayed markedly in two different mouse models of spontaneous breast cancer (MMTV-PyMT-Tg mouse and MMTV-Neu-Tg mouse). We bred these mice with Slc6a14-null mice to generate the transgenic mice on two different genetic backgrounds: S1c6a14-positive and Slc6a14-null. We then compared the incidence and progression of breast cancer between the two genetic backgrounds. Both models showed marked decreased in the incidence and growth of breast cancer on Slc6a14-null background. These findings were published in Biochemical Journal (doi: 10.1042/BJ201 50437).

JAN-ÅKE GUSTAFSSON, CHAIR E-0004, University of Houston. In the last decade of the twentieth century, two nuclear receptors were discovered in our laboratory and, very surprisingly, were found to have key roles in some of the most troublesome and widespread diseases of the present era. The two receptors are estrogen receptor beta and liver X receptor beta. They are involved in restraining neurodegeneration, lung, prostate and colon cancer, and in the metabolic syndrome. In addition, they are involved in the maintenance of bone and are both powerful anti-inflammatory mediators. A major therapeutic goal in the treatment of certain CNS diseases, including multiple sclerosis, amyotrophic lateral sclerosis, and Parkinson disease, is to down-regulate inflammatory pathways. Inflammatory molecules produced by microglia are responsible for removal of damaged neurons, but can cause collateral damage of normal neurons located close to defective neurons. Both ERbeta and LXRbeta ligands have been shown by us and other labs to be effective in controlling neurodegeneration. One very key misunderstanding about the roles of ERbeta and ERalpha has been resolved by our team this year. We now know that, unlike what has been written previously, ERbeta is not a weaker receptor than ERalpha but it works via a mechanism of tethering to other transcription factors rather than by binding directly to DNA as ERalpha does.

We are looking forward to the clinical use of ERbeta and LXRbeta ligands to treat some of today's most untreatable diseases. There are at present clinical studies ongoing with ERbeta ligands.

WILLIAM L. HASE, CHAIR D-0005, Texas Tech University. Progress was made in the development of models, algorithms, and computer programs for chemical dynamics simulations, and in the application of this software to research problems of significant chemical interest. The Hase research group continues to develop the VENUS computer program for performing chemical dynamics simulations and significant progress was made in maintaining a web-based portal for this software, which will make it very accessible and easy to use by other research groups and scientists. The portal includes a repository of all the models the Hase research group has used for their simulations. The Hase research group also develops, maintains, and distributes the VENUS/NWChem software package for direct dynamics simulations. The specific research problems reported here are: 1) effect of microsolvation on chemical reaction dynamics; 2) dynamics of gas-phase SN2 reactions; 3) properties of a zwitterionic organosodium compound; 4) development of algorithms and software for chemical dynamics simulations (including direct dynamics); 5) theory of unimolecular and intramolecular reaction dynamics; 6) intermolecular potentials and dynamics for collisions of peptide ions with organic surfaces; 7) intermolecular energy transfer in the liquid and gas phases; and 8) spin-orbit potential energy surfaces for the HBr+ + CO2 → Br + HOCO+

reaction.

ALLAN J. JACOBSON, CHAIR E-0024, University of Houston.

Synthesis and Characterization of Novel Organic Frameworks: Metal-organic and covalent organic frameworks are porous materials characterized by outstanding thermal stability, high porosities and modular synthesis. Their repeating structures offer a great degree of control over pore sizes, dimensions and surface properties. Similarly precise engineering at the nanoscale is difficult to achieve with discrete molecules, since they rarely crystallize as porous structures.

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We have synthesized and characterized a small organic molecule that organizes into a noncovalent organic framework with large empty pores. This structure is held together by a combination of [N–H ⋅⋅⋅N] hydrogen bonds between the terminal pyrazote rings and [π--π] stacking between the electron-rich pyrazoles and electron-poor tetrafluorobenzenes. Such a synergistic arrangement makes this structure stable to at least 250 °C and porous, with an accessible surface area of 1,159 m2 g-1. Crystals of this framework adsorb hydrocarbons, CFCs and fluorocarbons–the latter two being ozone-depleting substances and potent greenhouse species–with weight capacities of up to 75%. In other work, we have developed a method for the synthesis of non-proteinogenic amino acids as Cu complexes by the in situ Michael addition of amines to fumaric acid under hydrothermal conditions. Solid State Ionics: The structure and properties of mixed conducting oxides in thin film and bulk form are investigated. Non-stoichiometric oxides which rapidly and reversibly release and take-up oxygen molecules are of interest as oxygen storage materials for use in a variety of hydrocarbon and small molecule oxidation reactions. The A-site ordered double-perovskite oxide, YBaMn2O5+ δ, has been of recent interest as an oxygen storage material. In the present work, the oxygen non-stoichiometry of YBaMn2O5+ δ has been determined as a function of pO2 at 650, 700 and 750 °C by Coulometric titration at near-equilibrium conditions. The results confirm that this perovskite oxide has three distinct phases on oxidation/reduction with δ ≈ 0, 0.5 and 1. The stabilities of the YBaMn2O5+ δ phases span a wide range of oxygen partial pressures (~1020 ≤ pO2(atm) ≤ ~1 atm) depending on temperature. The phases interconvert at higher pO2 values at higher temperatures. At some T and pO2 conditions, YBaMn2O5+ δ is unstable with respect to decomposition to BaMnO3-δ and YMnO3. This instability is anticipated from the previous studies of the synthesis of YBaMn2O5+ δ

but is more apparent in the present experiments which are necessarily slow in order to achieve equilibrium with respect to the oxygen content.

WILLIAM H. KLEIN, CHAIR G-0010, The University of Texas M. D. Anderson Cancer Center.

We completed our analysis of the transcriptome of Atoh7-expressing cells in embryonic retinas. Atoh7 is a transcription factor necessary for the initial specification of RGCs. Using purified GFP-labeled Atoh7-expressing retinal progenitor cells (RPCs), we performed RNA-seq and generated a dataset containing genes that were enriched and de-enriched in Atoh7-expressing RPCs. From the analysis we chose to focus primarily on transcription factors enriched in Atoh7-RPCs and found that two in particular merited further attention. One was a homologue of the Drosophila eyes absent gene called Eya2 and the other a factor called Ebf3. We published a report describing these results and demonstrating that Eya2 and Ebf3 are target genes of Atoh7. Eya2 is positioned downstream of Atoh7 and upstream of Pou4f2, a transcription factor required for the normal differentiation. In contrast, Ebf3 is downstream of Pou4f2. Our findings led to a new regulatory pathway for RGC development: Atoh7 ⇒ Eya2 ⇒ Pou4f2 ⇒ Ebf3. We hypothesized that Eya2 is involved in the early specification event and that Atoh7 and Eya2 work together to activate the genes required for RGC specification. Notably, Eya2 is a duel function protein that is a protein phosphatase and a transcription factor. We constructed Eya2 vectors and have generated mice containing a Eya2-null allele and a Rosa26-Stop-lacZ-Eya2 allele to overexpress Eya2. We also plan to make an Eya2-Delta phosphatase domain allele to determine EYa2's role as a protein phosphatase in the developing retina. We are in the process of analyzing these genetically engineered mice.

MICHAEL J. KRISCHE, CHAIR F-0038, The University of Texas at Austin. C-C Bond formation lies at the heart of chemical synthesis. The Krische group has pioneered a broad, new class of C-C bond formations that merge the characteristics of catalytic hydrogenation and carbonyl addition. These processes may be viewed as an outgrowth of hydroformylation - the largest volume application of homogenous metal catalysis. Two reaction types have been developed: (a) "C-C Bond Forming Hydrogenations" wherein п-unsaturated reactants are exposed to carbonyl and imine partners in the presence of gaseous hydrogen to form products of reductive coupling, and (b) "C-C Bond Forming Transfer Hydrogenations" wherein hydrogen exchange between alcohols and ᴨ-unsaturated reactants delivers aldehyde-organometal pairs that engage in carbonyl addition, thereby converting lower alcohols directly to higher alcohols. Both reactions types merge redox and C-C bond construction events and bypass the use of intrinsically hazardous stoichiometric organometallic reagents.

Numerous advances were made in the 2014-2015 funding period. Most notably, we have found that our signature iridium catalyst displays a marked kinetic preference for primary alcohol dehydrogenation, enabling site-selective C-C coupling of unprotected diols and higher polyols. This capability dramatically simplifies the synthesis of polyketide natural products, providing the most concise routes reported, to date, to diverse members of this bioactive class of secondary metabolites. Indeed, by exploiting the direct, protecting-group-free direct modification of alcohols, a total synthesis of (+)-zincophorin methyl ester was achieved in roughly half the steps previously required. As highlighted in a recent review in Angewandte Chemie (vido infra), our catalytic methods also have impacted commodity chemical synthesis in the context of hydrohydroxymethylation and hydroaminomethylation. Overall, in the 2014-2015 funding period, we have published fourteen papers, including two review articles, and have five papers accepted for publication. Additionally, during the 2014-2015 funding period, we were honored to receive the Royal Society of Chemistry Pedler Award for our contributions to the broad area of Organic Chemistry. We thank the Welch Foundation for their continued support, which has allowed us to compete favorably on an international level.

JAMES C. LEE, CHAIR H-0013, The University of Texas Medical Branch.

There are nearly 1000 PDZ domains in mouse genome as part of >300 proteins. They are involved in protein-protein interactions for various signaling functions. PDZ domains also exit in virus to assist viral survival in host. Although PDZ domains all assume a very similar structural fold, they are coded by different sequences. These domains exhibit a wide spectrum of peptide recognition. Some domains exhibit specificity in recognizing peptides of defined sequences but some are quite promiscuous in binding a large set of peptides with different sequences.

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Results from structural studies are consistent in their conclusions that the peptide binding sites lie in the same motif between a helix and a beta sheet. Furthermore, protein dynamics are intimately linked to their mode of action. Issues that remain without an understanding: 1. The network that connects the residues in the binding site with the rest of the residues in the domain i.e. the identities of residues in PDZ domain that might modulate the binding of peptides; 2. The mechanism that defines specificity in peptide recognition.

We have employed the computational algorithm COREX/BEST to identify the networks of connectivity among the amino acid residues in the Protein Tyrosine Phosphatase PDZ domain two from human and mouse, which exhibit high and low specificity in substrate recognition, respectively. However, only six out of 96 residues are different. Furthermore, those six residues are not within the binding sites. We showed that single substitutions of four of these residues would perturb the protein dynamics of the binding sites. The change in dynamics of residues in the binding site is dependent on the ligand bound. However, the pattern of changes in dynamics of the residues outside of the binding site is very different, namely, significant or no changes in the PDZ domain which shows high or low specificity, respectively. Furthermore, the nature of six residues is selected by either allowing or disallowing a specific structural perturbation. Hence, this study begins to elucidate the mechanism(s) of modulating specificity in macromolecular recognition.

BETTIE SUE MASTERS, CHAIR AQ-0012, The University of Texas Health Science Center at San Antonio.

Mutations in human cytochrome P450 oxidoreductase gene (POR) are associated with severe skeletal deformities, disordered steroidogenesis, and ambiguous genitalia. To understand the molecular basis of POR deficiencies (PORD), various biochemical/biophysical techniques using both in vitro and in vivo systems have been employed. The POR mutation A287P in humans presents with both sexual dimorphisms and skeletal malformations and is more prevalent in Caucasians. Recombinant expression and purification of this particular POR mutant necessitated modification of our existing E. coli expression conditions and purification protocol, previously used by our lab to purify more than twelve other variants of POR, and was applied to both A287P and WT protein for comparison. This necessity suggested a difference in conformation leading to the instability of the A287P protein. However, our crystal structure of the soluble domain of A287P did not reveal obvious differences, and the activities with different CYPs (CYP17, 19 and 21, critical in steroidogenesis), measured with A287P and WT were not compromised. Limited trypsinolysis experiments revealed a relatively unstable A287P compared to WT protein, leading to a paradigm-shifting hypothesis for other phenotypes of PORD, possibly attributable to altered protein stability in vivo. Other mutations do not always lead to a dysfunctional protein in vitro, as many previously characterized human POR mutations have demonstrated, but may be a consequence of susceptibility to cellular disposal mechanisms. To probe further, both WT and A287P were stably expressed in an osteoblast cell line, MC3T3 E1 C4, and their stabilities determined. Immunoblots probed for POR, using cells treated with the proteasome inhibitors, ALLN and MG132, exhibited more dense bands for A287P compared to WT reductase, suggesting that ubiquitinylated A287P destined for degradation accumulates. Furthermore, treatment of WT and A287P overexpressing cells with cycloheximide, a protein synthesis inhibitor, demonstrated lower levels of A287P 24-hour post-protein synthesis than WT protein, supporting the hypothesis that A287P is degrading at a higher rate than WT.

DAVID D. MOORE, CHAIR Q-0022, Baylor College of Medicine. We have continued to focus on the roles of nuclear receptors in cell stress pathways. We reported that mice lacking LRH-1 in the liver show increased sensitivity to endoplasmic reticulum (ER) stress. They are fully able to activate the survival pathway termed the unfolded protein response (UPR), but are unable to complete the response and restore normal cell function. In continuing studies, we asked whether this is evolutionarily conserved. NHR-25 is the homolog of LRH-1 in the nematode C. elegans, and we found that NHR-25 is indeed required for resistance to ER stress. Surprisingly, the NHR-25 dependent pathway for ER stress resolution is quite different from the LRH-1 pathway that we initially uncovered in mice. However, further studies revealed that this pathway is also present in mice, and we are preparing a manuscript that describes this new, evolutionarily conserved pathway for cell stress response. When a cell is starved, autophagy "recycles" nutrients. Autophagy is induced in the fasted liver and repressed in the fed liver, and we studied the role of nuclear receptors in this process. As we reported in Nature this year, the bile acid receptor FXR and the fatty acid receptor PPARalpha are activated in the fed and fasted states, respectively. We showed that an FXR synthetic agonist can shut off autophagy in the fasted liver, while a synthetic PPARalpha agonist can induce it in the fed state. This provides a novel chemotherapeutic approach to modulate this key cellular process. We have also recently studied the impact of a very different chemical stress on nuclear receptor function. In Wilson's disease, copper transport is defective and Cu++ accumulates to high levels in hepatocytes. The structure of the DNA binding domains of the nuclear receptors depends on the presence of two bound Zn++ atoms. Previous biochemical studies have shown that Cu++ can readily replace Zn++

, but the resulting complex cannot bind to DNA. We have confirmed these results in vitro and in cultured cells, and have shown in a recently accepted manuscript that hepatic nuclear receptor function is impaired in a mouse model of Wilson's Disease.

ERIC N. OLSON, CHAIR I-0025, The University of Texas Southwestern Medical Center. Maintenance of skeletal muscle structure and function requires a precise stoichiometry of sarcomeric proteins for proper assembly of the contractile apparatus. Absence of components of the sarcomere causes nemaline myopathy (NM), a lethal congenital muscle disorder associated with aberrant myofiber structure and contractility. During the past year, we discovered that loss of a muscle-specific protein, kelch-like family member 40 (KLHL40), causes NM in mice that closely resembles the human disease. We showed that KLHL40 localizes to the sarcomere and stabilizes a novel muscle-specific protein called LMOD3, which belongs to a family of proteins that promote actin nucleation. We created LMOD3 null mice and discovered that deficiency of LMOD3 also causes NM. We then unveiled a novel gene regulatory circuit whereby LMOD3 and KLHL40 regulate the activity of transcription factors that control the expression of other components of the contractile apparatus. These findings provide insight into the molecular basis of NM.

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Regeneration of injured adult skeletal muscle involves fusion of activated satellite cells to form new myofibers. We discovered a novel membrane protein called Myomaker that is induced in satellite cells during muscle regeneration. Genetic deletion of myomaker in adult satellite cells completely abolishes muscle regeneration, resulting in severe muscle destruction after injury. Myomaker is the only muscle-specific protein known to be absolutely essential for fusion of embryonic and adult myoblasts. Duchenne muscular dystrophy (DMD) is an inherited X-linked disease caused by mutations in the gene encoding dystrophin, a protein required for muscle fiber integrity. DMD is characterized by progressive muscle weakness and a shortened life span, and there is no effective treatment. We used a genome editing method to correct the dystrophin gene (Dmd) mutation in the germ line of mdx mice, a model for DMD, and then monitored muscle structure and function. The degree of muscle phenotypic rescue in mosaic mice exceeded the efficiency of gene correction, likely reflecting an advantage of the corrected cells and their contribution to regenerating muscle. With the anticipated technological advances that will facilitate genome editing of postnatal somatic cells, this strategy may one day allow correction of disease-causing mutations in the muscle tissue of patients with DMD.

Finally, we discovered a conserved micropeptide, which we named myoregulin (MLN), encoded by a skeletal muscle-specific RNA annotated as a putative long noncoding RNA. MLN shares structural and functional similarity with phospholamban (PLN) and sarcolipin (SLN), which inhibit SERCA, the membrane pump that controls muscle relaxation by regulating Ca(2+) uptake into the sarcoplasmic reticulum (SR). MLN interacts directly with SERCA and impedes Ca(2+) uptake into the SR. In contrast to PLN and SLN, which are expressed in cardiac and slow skeletal muscle in mice, MLN is robustly expressed in all skeletal muscle. Genetic deletion of MLN in mice enhances Ca(2+) handling in skeletal muscle and improves exercise performance. These findings identify MLN as an important regulator of skeletal muscle physiology and highlight the possibility that additional micropeptides are encoded in the many RNAs currently annotated as noncoding.

B. MONTGOMERY PETTITT, CHAIR H-0037, The Univesity of Texas Medical Branch.

The molecular recognition problem underlies a large segment of aqueous protein solution chemistry. Protein side chains and backbone play distinct roles in selecting and packing into a particular structure or interface as well as displaying differential solvation free energies. Both aspects of interface formation or molecular recognition, binding and folding, are free energy and solubility driven events where local concentration plays a central role. We have computed mechanisms of solubility and used them as an organizing principle to characterize protein aggregation and recognition. This supplants less well defined concepts such as hydrophobicity. Solubility is a chemically well-defined thermodynamic quantity for any multicomponent solution. We have made the first quantitative theoretical estimate for a peptide and have completed solubility studies with our new theoretical methods on up to four component liquids. We have made quantitative comparisons with NMR experiments on the equilibrium and dynamics of molecular recognition. We found remarkable agreement leading to a consistent interpretation of the data. However we find there are underlying model dependencies. While the theoretical basis is apparently sound the underlying force fields were not parameterized to yield accurate phase transitions or all combinations of recognition, especially where a conformational manifold of states is coupled to the solution thermodynamics. Our most recent work shows that the ratio or equilibrium between ordered and disordered states can be strongly dependent.

LASZLO PROKAI, CHAIR BK-0031, University of North Texas Health Science Center.

In the grant year of 2014/2015, I fully described the NAD(P)H–dependent reductive aromatization of steroidal para-quinols to estrogen through computational chemistry as part of my Research Objective A. I revealed for the first time that the enzyme-catalyzed hydride-transfer step involving a β-addition is endergonic, but it is followed by a hugely exergonic water elimination; hence, it proceeds spontaneously making the overall process also exergonic. Moreover, I published a comprehensive paper focusing on translational medicine to utilize the most relevant representative of steroidal para-quinols (10β,17β-dihydroxyestra-1,4-dien-3-one, which we call DHED) as a brain-selective bioprecursor prodrug of 17β-estradiol. As part of my Research Objective B, I have developed a liquid chromatography-tandem mass spectrometry bioassay to measure acetylcholine (ACh, an important small-molecule neurotransmitter) even in mouse brain microdialysates. This allowed me to contribute to the development of an 'opto-dialysis probe' that is the first to couple selective optical stimulation (optogenetics) with simultaneous in vivo microdialysis, permitting the measurement of local neurotransmitter concentrations and application of pharmacological agents. In pursuit of Research Objective C, I have successfully evaluated zebrafish (Danio rerio) embryos as model organisms and moved from in vitro to an in vivo paradigm to survey protein targets of reactive carbonyl damage.

JAMES C. SACCHETTINI, CHAIR A-0015, Texas A&M University. Our lab continues to increase its capabilities and efforts in drug discovery, lead-optimization and hit-2-lead programs especially regarding the M tuberculosis (Mtb) drug targets AccD6 and Pks13. AccD6 is vital for cell envelope and lipid biosynthesis. The disruption of this pathway leads to rapid cell death. We have discovered that AccD6 is inhibited by several herbicide-based compounds and have synthesized and tested over 200 compounds in this series to remove potential liabilities and improve potency by greater than 10-fold. New compounds are highly effective against Mtb and parasites such as cryptosporidium. We are currently carrying out mouse efficacy studies of Mtb infection, and have begun testing these inhibitors against a panel of parasites in order to fully evaluate their potential. Pks13 is a critical enzyme in the mycolic acid biosynthetic pathway which is required for the virulence and survival of mycobacteria, thus making it an ideal target for inhibitor discovery. Through chemical synthesis, we have developed a SAR, and the most potent inhibitor has a ~10-fold increased potency (IC50

: 0.3 µM). The efficacy data from the mouse models show that treatment led to significant reduction in the bacterial burden in both lungs and spleen in TB infected mice when compare to untreated controls. Moreover, the anti-Mtb activity of the compound was similar to that of INH.

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In addition, we collaborated with Dr. Junjie Zhang (A-1863) and elucidated the role of the Mtb ribosomal silencing factor (RsfS). RsfS slows cell growth by inhibiting protein synthesis during periods of diminished nutrient availability. The crystal structure of Mtb RsfS, together with the cryo-electron microscopy (EM) structure of the large subunit of the ribosome, reveals how inhibition of protein synthesis by RsfS occurs. RsfS binds to the large subunit of the ribosome at L14 which when occupied blocks the association of the small 30S subunit. Although Mtb RsfS is a dimer in solution, only a single subunit binds to the 50S ribosome. The overlap between the dimer interface and the L14 binding interface confirms that the RsfS dimer must first dissociate to a monomer in order to bind to L14. RsfS interacts primarily through electrostatic and hydrogen bonding to L14. The EM structure shows extended rRNA density that it is not found in the E. coli ribosome, the most striking of these being the extended RNA helix of H54a.

GUSTAVO E. SCUSERIA, CHAIR C-0036, Rice University. During the past year, we have continued to develop novel quantum chemistry methods. Our focus remains on methodology for both molecules and systems with periodic boundary conditions (surfaces and bulk materials), and it involves both density functional and wavefunction methods. Our main efforts have focused on symmetry breaking and restoration techniques, novel forms of coupled cluster theory, and a quantum embedding theory based on the one-particle density matrix. ERIC E. SIMANEK, CHAIR P-0008, Texas Christian University. This report covers the fifth year of activities at Texas Christian University. Research highlights over the last period include: 1. Dendrimer Synthesis. Efforts in dendrimer synthesis have focused on strategies for accelerating reactions with microwaves and the influence the interior groups have on the solubility of the construct. 2. Therapy and Diagnostics. Anticancer efforts are now being supported by other funding agencies. These efforts include the evaluation of theranostics wherein therapeutic peptides and imaging agents are attached to a single dendrimer. The use of these materials as antimicrobials has commenced during this period. Exploratory work for the use of these polymers as antimicrobials has been submitted for publication. The biolabile linkers comprising triazines has also been advanced.

3. Education Efforts. Efforts focused on the introduction of "Anchovy Jenga" to teach food webs in elementary schools. In collaboration with the College of Education, a research report has been submitted for publication and a conference talk will be given. The Pangea Mat & Cutter, a tool for teaching plate tectonics in middle school, continues to reach >100,000 students each year. Carolina Scientific and Amazon distribute the product. The Dance of the Continents continues with two to four shows annually.

JOHN L. SPUDICH, CHAIR AU-0009, The University of Texas Health Science Center at Houston. This year we made a notable discovery of a family of rhodopsins that carry out a function previously unknown to occur in nature: light-gated channel conduction of anions (Govorunova et al., Science 2015). Light-gated rhodopsin cation channels, which we had originally reported as membrane-depolarizing phototaxis receptors in chlorophyte algae, have transformed neuroscience research through their use as membrane-depolarizing optogenetic tools for targeted photoactivation of neuron firing. However, photosuppression of neuronal action potentials has been limited by the lack of efficient tools for membrane hyperpolarization. The new family we found, Anion Channel Rhodopsins (ACRs) from cryptophyte algae, provide highly sensitive and efficient membrane hyperpolarization and neuronal silencing through light-gated chloride conduction. ACRs strictly conduct anions, completely excluding protons and larger cations, and hyperpolarize the membrane of cultured animal cells with ~100-fold faster kinetics at less than one-thousandth of the light intensity than required by the most efficient currently available optogenetic proteins. The natural ACRs provide a system for study of chemical mechanisms of anion conduction with the temporal resolution provided by light, and also enables optogenetic inhibition with unprecedented light sensitivity and temporal precision. In other projects we made progress as follows: (i) We applied laser flash photolysis to resolve the complete photochemical reaction cycle of a cation channelrhodopsin with nanosecond resolution. (ii) We applied FTIR and resonance Raman spectroscopy to characterize light-induced proton transfers, key chemical events occurring in rhodopsin photochemical reaction cycles. (iii) We applied spin labeling and EPR difference spectroscopy to characterize Na+

-specific transmembrane helix conformations in a dual-function cation-pumping microbial rhodopsin.

CHERYL LYN WALKER, CHAIR BE-0023, Texas A&M University Health Science Center.

Tumor Suppressor Function at the Peroxisome: Peroxisomes are highly metabolic, autonomously replicating organelles. They are required for many cellular functions, such as β-oxidation of fatty acids, but carry a tremendous liability for the cell, as they generate large amounts of reactive oxygen species (ROS). Until now, how cells regulate peroxisome number, or remove dysfunctional peroxisomes to maintain peroxisome homeostasis was unknown, making this a critical question in cell biology. My group was the first to Identify tumor suppressors and cell signaling pathways that function at the peroxisome to regulate homeostasis. We found that the tumor suppressor and DNA repair protein, ATM, "moonlights" in the cytoplasm, where it activates the TSC tumor suppressor in response to ROS, followed by our discovery that the TSC tumor suppressor itself localized to peroxisomes, making this the first signaling node shown to reside at this organelle. Most recently, in our paper accepted in Nature Cell Biology this month, we showed that ATM phosphorylates peroxisomes producing excessive ROS to target them for autophagy (pexophagy). This finding is significant, as it identifies the first kinase (ATM) resident at the peroxisome, and provides for a model, where ROS serves as a "rheostat" that allows the cell to regulate peroxisome number and target dysfunctional peroxisomes for destruction by activating ATM and TSC2 to induce pexophagy.

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Developmental Reprogramming of the Epigenome by Environmental Exposures. Environmental exposures during critical periods of development can permanently reprogram normal physiological responses to increase susceptibility to disease later in life, a process termed developmental reprogramming. My group is one of the leaders in identifying epigenetic changes induced by environmental exposures that cause developmental reprogramming. We have now identified a pathway by which environmental exposure to endocrine disrupting compounds (EDCs) disrupt the cell's epigenetic machinery to reprogram the epigenome and increase prostate cancer risk. We found that EDCs activate PI3K/AKT signaling to increase mixed lineage leukemia (MLL1) cleavage and activation. MLL1 is a methyltransferase responsible for histone the H3K4me3 epigenetic mark on chromatin of actively transcribed genes. In the developing prostate, EDCs-induced MLL1 activation increased H3K4me3 methylation of genes such as prostastateins and kallikreins, and genes in the prostate cancer KEGG pathway, with increased H3K4me3 and elevated basal and androgen-responsive gene expression of reprogrammed genes persisting into adulthood. These data identify PI3K/AKT signaling as a mechanism for MLL1 activation that is vulnerable to disruption by environmental exposures during development, and link MLL1 activation by EDCs to increased H3K4me3 and developmental reprogramming of genes that participate in the development of prostate cancer.

STEVEN WEINBERG, CHAIR F-0014, The University of Texas at Austin.

During this grant year Steven Weinberg continued his research on the fundamentals of quantum mechanics. His previous work on a new approach to quantum mechanics was published in Phys. Rev. A 90, 042102 (2014), and described by him in a talk at the Arnowitt Memorial Symposium at Texas A&M University in September 2014. He has done new work showing how the usual "Copenhagen" rules for the results of measurements in quantum mechanics can arise from interaction with the environment that will be published in a new section of his book "Lectures on Quantum Mechanics," in the second edition of this book. Much of his work in this period was devoted to the completion of this new edition, to be published in 2015 by Cambridge University Press, and of a new book on the history of physics and astronomy, "To Explain the World," published in the US by HarperCollins in February 2015.

THEODORE G. WENSEL, CHAIR Q-0035, Baylor College of Medicine. We have combined computational predictions with mutagenesis and fluorescence-based high-throughput assays to uncover the structural features underlying the differences in endogenous ligand specificity in the ligand-binding domain of metabotropic glutamate receptors. We have identified co-evolved residues within the dopamine D2 receptor that work in concert to fine-tune the response to dopamine. We have discovered a novel cyclic-AMP-independent mechanism by which catecholamine activation of beta-adrenergic receptors induces intracellular Ca2+

release. We have determined the structure of the visual effector enzyme, the cGMP-specific phosphodiesterase PDE6 to 11 Å resolution using cryo-electron microscopy and single particle analysis. We have developed an efficient expression and purification protocol for ion channels of the TRPV family, and have successfully reconstituted TRPV2 and TRPV4, as well as modified versions of them, into synthetic lipid vesicles. We have used fluorescence-based assays to compare the ion channel activities of the wildtype and modified forms. We have determined the structure of TRPV2 to 8 Å resolution by single particle analysis, and are collecting additional data to extend the resolution. We have determined the structure at low resolution of the homodimeric form of the retinal ion channel protein, TRPM1. We have determined that the Class III phosphoinositide-3-kinase, Vps34 catalyzes the light-regulated synthesis of phosphatidylinositol-3-phosphate in rod photoreceptor cells, and is essential for their survival.

PETER G. WOLYNES, CHAIR C-0016, Rice University. The Bullard-Welch Chair supported trips of groups members working on Welch funded projects as well as participation in meetings by Peter Wolynes. A visit by David Logan from Oxford was funded by the Chair. The aim of this interaction was to develop new ideas about quantizing the energy landscape to understand many-body localization and its parallels in single molecules. JOHN L. WOOD, CHAIR AA-0006, Baylor University.

The Wood group is currently comprised of four graduate students and three postdoctoral fellows. Efforts during the current funding period have been directed toward the synthesis of four natural product, including: A) Phomoidride D, a naturally occurring inhibitor of RAS farnesyl transferase and squalene synthase; B) Caseabalansin A, a natural product with activity against PC3 tumor cells; C) Hippolachnin A, a natural product with activity against fungal meningitis, and; D) Tetrapetalone A, a naturally occurring lipoxygenase inhibitor. The structures of these compounds are illustrated below. All projects are proceeding and in fact the synthesis of hippolachnin A was completed within the past month and a manuscript describing these efforts has been submitted to the Journal of the American Chemical Society.

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KAREN L. WOOLEY, CHAIR A-0001, Texas A&M University.

A productive research, education and training program involving the design, preparation and study of unique polymer materials is supported by the Welch Foundation grant. The W. T. Doherty-Welch Chair in Chemistry at Texas A&M University supports significant portions of the infrastructure that is directed toward an innovative mission to educate and train a diverse community of scholars (five undergraduate students, twenty-two Ph.D. students, three postdoctoral associates, and four senior scientists), each conducting research to advance the fundamental knowledge and societal application of functional polymer materials. The primary motivation is to extend the synthetic control of organic chemistry toward increasingly complex and functional materials over many dimensions, often by employing hierarchical approaches, and it relies on combinations of organic chemistry, physical chemistry, biology and engineering. Research advances have included well-defined molecular brush block copolymers having intricate compositions and structures toward ultra-high resolution photoresists for microelectronics patterning, hybrid organic polymer-inorganic magnetic nanoparticle assemblies designed for environmental clean-up that are capable of capturing crude oil with magnetic recovery, extension of shell crosslinked knedel-like nanoparticles as dual imaging and therapeutic delivery vessels for treatment of lung cancer and infectious diseases, anti-biofouling coatings that present surface complexities and exhibit modes of passive and active foulant deterrents for employment in the marine environment, and degradable polymers derived from renewable resources and that undergo breakdown to release biologically-beneficial and environmentally-resorbable natural product small molecules. The Welch Foundation chair has been critical to each of these advances, gratefully supporting research efforts that have led to fourteen peer-reviewed published articles, three articles in press, and eight manuscripts submitted for publication, currently undergoing peer review or revision.

CHAIR AQ-0039, The University of Texas Health Science Center at San Antonio.

As part of part of our efforts to enhance drug discovery capabilities at UTHSCSA, we had obtained permission from the Welch Foundation to utilize up to $110,000 of the Welch interest accumulation to support hiring of new personnel in the High Throughput Screening Facility (HTSF) of the CIDD. We utilized $50,250 this year, with the balance being proposed for utilization in the first part of the coming year. These funds were used to support a part of the salary of the HTSF Director, Dr. Matt Hart, and a new Research Associate, Dr Guming Li. Dr. Li has been a great addition to the HTSF in that he has the experience to operate independently, and has already mastered operations of all instruments within the facility. He has also significantly increased efficiency of throughput in the facility. These funds have bridged a period while we stabilize the income to the facility from user fees and institutional sources, but last year alone, the HTSF was involved in the writing of grants that have garnered $3.8 M in extramural funding.

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MISCELLANEOUS GRANTS

K-A-0002, GRADUATE RESEARCH ENDOWMENT GRANT PROGRAM, Texas A&M University. Fifty-seven fellowships were offered to superior students that applied to the chemistry graduate program. Of those offered, thirty-four accepted and joined the program. Thirty-two of these students have met all departmental expectations with respect to academic progress and performance. K-C-0003, ATTWELL-WELCH GRADUATE FELLOWS PROGRAM, Rice University. The funds generated from the Attwell-Welch Graduate Research endowed fund were successful in recruiting nine graduate students to the Department of Chemistry and thirteen graduate students to the Department of Biochemistry and Cell Biology. All students made substantial progress in their studies and provided significant support in the labs in which they work. K-F-0001, GRADUATE RESEARCH ENDOWMENT GRANT PROGRAM, The University of Texas at Austin. Graduate student recruiting expenses included hotel accommodations and airfare for prospective graduate student visits and other miscellaneous expenses. The assistance of the Welch Foundation was instrumental in our success at maintaining a first class program. We have continued our recruiting success with an incoming class of forty students. This success was due in part to the Welch Foundation fellowships we can offer. L-AU-0002, THE WELCH FOUNDATION ENDOWMENT IN CHEMISTRY AND RELATED SCIENCES, The University of Texas Health Science Center at Houston. PRIYATANSH GURHA:

VIHANG NARKAR:

One of the main objectives of my research is to identify and characterize the pathogenic role of (microRNA) miRNA-184 in arrhythmogenic cardiomyopathy (AC). Arrhythmogenic cardiomyopathy is a gradual replacement of cardiac myocytes by fibro-adipocytes, which leads to cardiac arrhythmias, dysfunction and sudden death. Previously, we identified MiR-184 as the most down-regulated miRNA (~10-fold) in an in vitro model of AC. Now we show that this miR is also down-regulated in the heart and in the neonatal cardiac myocytes of mouse models of AC. Furthermore, miR-184 is developmentally regulated in the mouse cardiac myocytes, as its levels were ~10-fold higher in cardiac myocytes isolated from the newborn mice, as compared to adult myocytes, and intermediate in myocytes isolated from three week old mice. Ingenuity pathway analysis of paired miR-184 and mRNA sequencing data identified cell proliferation, differentiation and death as the major affected functions. Knock down of miR-184 by shRNA reduced cellular proliferation/viability, increased apoptosis, and enhanced adipogenesis. Levels of over a dozen regulators of lipid synthesis were increased along with fat droplets. Bisulfite sequencing identified differential hypermethylation of the CpG sites at the upstream region of miR-184. Treatment with 5-aza-2'-deoxycytidine, a demethylation agent, partially rescued suppressed miR-184 levels. However, activation or suppression of the Hippo and the canonical Wnt signaling pathways, implicated in the pathogenesis of AC, did not affect miR-184 levels. Likewise, miR-184 over-expression or suppression did not affect the Hippo and Wnt signaling. In conclusions, miR-184 levels are suppressed in the AC models, partially because of hypermethylation of the CpG sites at its genomic regions. MiR-184 by regulating cellular proliferation and differentiation contributes to the pathogenesis of AC.

(1) PGC1beta is a nuclear receptor co-activator expressed in multiple tissues, and is primarily known for its role in metabolic regulation. We have discovered using gain and loss-of function mouse models that PGC1beta is a negative regulator of angiogenesis. When activated in muscle cells (in context of ischemic muscle disease), PGC1 beta activates a anti-angiogenic gene transcription program, which results in synthesis and release of anti-angiogenic factors that inhibit angiogenesis. PGC1beta has similar effect in endothelial cells, which are building blocks of blood vessels. Interestingly PGC1beta is induced under conditions such as type II diabetes, which lead to vascular angiopathy in the skeletal muscles. The results from this research were published in a Cell Reports paper. Interestingly, PGC1beta mediated anti-angiogenic program also results in muscle wasting, which we are further exploring.

QINGCHUN TONG:

(2) In another project, we have found that nuclear receptor ERRalpha is also a negative regulator of angiogenesis in endothelial cells. However, its mechanism differs from PGC1beta in that, ERRalpha transcriptionally blocks the expression of HIF2alpha, which is a master pro-angiogenic transcriptional factor in the endothelial cells. The ERRalpha driven negative angiogenesis seems to be important in the proper regulation of retinal angiogenesis, and seems to have implications in diabetic retinopathy, which is a disease of excessive angiogenesis and leaky vessels in the eye. This work is currently being prepared for publication. Another area where our work on ERRalpha and HIF2alpha interaction may have implication in is tumor metabolism and angiogenesis.

With this support, we have established a new optogenetic method in the lab. We have obtained essential equipment for the setup and recruited an electrophysiologist to perform optogenetic recording experiments. We have successfully set up the optogenetic paradigm in the lab for both brain slice recording and live animal behavior. Using this powerful approach, we have explored the role of novel groups of hypothalamic neurons in feeding regulation. Excitingly, we have identified a novel group of GABAergic neurons in the lateral hypothalamus in promoting feeding. Specifically, these neurons promote feeding through GABAergic projections to paraventricular hypothalamic (PVH) neurons. To explore the physiological significance of these findings, we have studied GABAergic neurons in the hypothalamus by disrupting GABA release from a novel group of GABAergic neurons (including LH GABAergic neurons). We found that GABA release from these neurons were required for nocturnal feeding and hyperphagia induced by neuropeptide Y (NPY), a well-known anorexic peptide with unclear underlying feeding-promoting mechanism.

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We also examined the function of GABAergic input to PVH neurons to explore whether PVH neurons are downstream neurons of GABA release. We found that disruption of GABAergic input to PVH neurons led to a reduction of nocturnal feeding and blunted NPY hyperphagic response. These findings collectively demonstrated a GABAergic projection of hypothalamic GABAergic neurons to PVH in nocturnal feeding and NPY hyperphagia. These results have been accepted for publication in the Journal of Neuroscience (Kim et al., 2015). DACHUN WANG:

Disease-specific iPSCs are useful tools for modeling disease and developing therapeutic strategy. However genetic abnormalities caused by vector integrations and low efficiency in generating iPSCs, as well as difficulty in obtaining a homogenous population of iPSC derived cell types, are still major obstacles. Recently, we have developed a site-specific targeting strategy to generate genetic mutation-free and reprogramming factor-free iPSCs (Yan et al., Stem Cells 2014). With this novel technique, we have generated "clinical grade" patient-derived iPSC types with SPB deficiency (121ins2) or SPC mutation (del91-93) for the proposed studies. To isolate the disease-specific ATII cells, we introduced a dual transgene (SPC promoter/neomycin + inducible mature SPB or inducible mature SPC gene) into iPSCs. Thus, derived ATII cell types can be purified and conditionally induced to express mature SPB or mature SPC in a dose-dependent manner to analyze the extent to which aberrantly processed proSPB and/or proSPC contribute to surfactant dysfunction. As expected, we have generated essentially pure populations of "clinical grade" human SPB deficient and SPC mutated iPSC derived ATII cell phenotypes, and demonstrated that the derived surfactant protein deficient ATII cell types can be reliable model for the proposed study. Currently, we are working on microRNA array study to define microRNA mediated surfactant protein processing pathways. We expect that the proposed study will provide significant insight into the mechanisms underlying the disease processes for developing novel therapeutic strategies for recovering surfactant metabolism and function of affected ATII cells. In addition, with the generated human iPSCs, we are the first lab that have identified a lung differentiation axis of LSC-BASC-ATIIC and revealed a novel role of SENP1 in directing lung lineage-specific differentiation, which will allow us to develop a novel strategy to target the endogenous repair pathways for repair of injured lung (our finding has recently been submitted to Cell Stem Cell).

L-C-0004, J. EVANS ATTWELL-WELCH POSTDOCTORAL FELLOWSHIP ENDOWMENT IN CHEMISTRY, Rice University. ALEJANDRO MANJAVACAS:

Since June 2014, I have been working in different projects within the group of Prof. Nordlander. First, in collaboration with the groups of Prof. Halas and Prof. Garcia de Abajo from ICFO (Spain), we have demonstrated both experimentally and theoretically that charged polycyclic aromatic hydrocarbons support intense, narrow-band absorption in the visible regime with extreme electrical tunability. Then, in collaboration with the group of Prof. Garcia de Abajo from ICFO (Spain) and Prof. Greffet from Institut d'Optique (France), we have shown that it is possible to engineer the thermal emission of arrays of graphene nanoantennas to design tunable optical-to-thermal converters that operate in the infrared part of the spectrum. In a different project, we have developed an algorithm for performing Electron Energy Loss Spectroscopy (EELS) calculations using a FDTD numerical solver, which we have used to interpret the EELS measurements closely-spaced plasmonic dimers obtained in the group of Prof. Wang from Sanford University, and to analyze the plasmonic response of silver nanosquares in collaboration with the group of Prof. Botton from McMaster University (Canada). On a different topic, we have studied the quantum effects associated to charge transfer plasmons supported by metallic dimers. Furthermore, in collaboration with the group of Prof. Halas, we have helped to understand the plasmonic response of high purity aluminum nanocrystals synthesized, as well as to interpret the origin of the photocurrent measured in metallic nanostructures. Finally my ongoing projects include, among others, the characterization of a new mechanism to narrow the plasmonic resonances of aluminum nanocrystals through the interaction with aluminum nanofilms.

L-E-0001, ENDOWMENT IN CHEMISTRY AND RELATED SCIENCES (TcSUH), University of Houston. Professor Yao's overall research objective is to understand the correlation between sodium ion intercalation and the interlayer distance of nanostructurally tailored two-dimensional layered metal chalcogenides. In addition to previous work on PEO–intercalated MoS2 composites, studies of the electrochemical performance of Li3VO4 nanoparticles embedded in graphene nanosheets and of carbon-coated rhombohedral Li3V2(PO4)3 in lithium cells have been completed. An effective solvent engineering process for controlled perovskite crystal growth with a wide window for processing uniform and dense methyl ammonium lead iodide perovskite films for use in planar solar cells has been developed. Professor Yang has completed the construction of his experimental apparatus for both time-resolved and time-integrated experiments for materials and interfacial studies. The results of ultrafast electronic and structural dynamics of CdTe and their dependence on the surface stoichiometry and interfacial interactions will be published soon. For materials studies, single crystals of V3O5 were synthesized and the photoinduced dynamics measured at different laser fluences. Below an estimated threshold of ≤:8 mJ/cm2, the transient reflectivity signals remain similar and can be normalized based on the laser fluence used. Above this threshold, a clearly different dynamical response was seen accompanied by ultrafast changes in the diffraction intensity. The evidence supports our model that the energy requirements for the dynamical and thermodynamic phase transitions are comparable. Professor Brgoch has established a research program for synthesizing and characterizing novel functional inorganic materials and is now investigating rare-earth substituted phosphors for application in solid state lighting. Using computation, potential alkaline-earth carbonitride materials containing Eu2+ or Ce3+

as the luminescent center have been identified. The research has also focused on developing new methods of using ab initio density functional theory to predict materials properties of inorganic materials. The work has led to the acceptance of one peer reviewed publication predicting the thermal conductivity in novel thermoelectric materials.

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Professor Chen research is concerned with searching for cheap, earth-abundant and efficient catalysts to replace platinum for hydrogen production via water splitting. Initial studies have focused on enhancing the performance of transition metal dichalcogenides particularly tungsten sulfide by improving the electrode structure. A drastic improvement in the kinetics of hydrogen evolution has been obtained by arranging WS2/WS3 catalysts into three-dimensional porous architectures of (WS2/WS3)/graphene/Ni foam. The catalysts show very good activity in an acidic electrolyte (0.5 M H2SO4), featured by a low Tafel slope, a high cathode current density of 10 mA/cm2

, and long-term durability.

L-C-0003, NORMAN HACKERMAN – WELCH FOUNDATION INVESTIGATORSHIP IN NANOSCIENCE AND TECHNOLOGY FOR JUNIOR FACULTY, Rice University.

We are very grateful for the funds provided by the Norman Hackerman - Welch Foundation Investigatorship in Nanoscience and Technology for Junior Faculty, which have allowed us in past years to recruit several outstanding junior faculty members. As you know, last May the foundation approved that funds from this endowment can be used for recruitment of a new junior hire in synthetic organic chemistry in the Department of Chemistry. While we were unable to utilize the Hackerman - Welch Investigatorship endowment for such a hire this fiscal year, we will be communicating with you separately regarding a request from Rice that the Foundation allow us to proceed with similar use of the endowment distribution to bring in a junior faculty member whose talent is in line with the prestige of the award and with Rice's Chemistry Department. We look forward to providing you further updates on this endeavor next year and remain sincerely appreciative of the foundation's support of the Department of Chemistry through this fund.

H-C-0034 EQUIPMENT GRANT, Rice University.

The generous funding made available to us by the Welch Foundation through the 2007 equipment grant was allocated to Professors K.C. Nicolaou, George Phillips, and Peter Wolynes in the Department of Chemistry for start-up equipment. You will see on the enclosed financial statement that there were no expenditures on the current-use grant over the course of the fiscal year. These faculty remain grateful to the Welch Foundation for the flexibility and support these funds provide for their labs and research.

H-E-0041, CENTER OF EXCELLENCE IN POLYMER CHEMISTRY, University of Houston. The most significant development is our successful hiring of Professor Maurice Brookhart from the University of North Carolina at Chapel Hill, who accepted our offer of a tenured professor position at UH effective September 1, 2015. Professor Brookhart is undoubtedly one of the most respected scientists in the world. Among his many accolades, he has four national ACS awards (the ACS Award in Organometallic Chemistry, Arthur C. Cope Award, ACS Award in Polymer Chemistry, and ACS Gabor A. Somorjai Award for Creative Research in Catalysis) and is a member of the National Academy of Sciences. He will occupy new synthetic laboratories currently under construction as part of UH's cost-sharing commitment for the Foundation's grant to support the Center. Because of Professor Brookhart's expertise and reputation in polymer catalysis, his hiring will help us tremendously in attracting other faculty and researchers to the Center. A national search is in progress to hire an established academic or industrial chemistry researcher at the Associate or Full Professor level to assume the scientific and administrative leadership role of Center Director. The University has committed substantial salary funds for the position and a majority of the Welch grant ($2.5M) will be used for his or her start-up costs and to purchase shared Center equipment. To attract the best possible pool of candidates for this leadership position, the Department of Chemistry is working closely with the UH Corporate Relations Office to secure external funding to elevate the offer to an endowed chair. The leading candidate for the Director position is a prominent chaired professor whose research is focused on the application of polymer chemistry to materials research. In a related effort to hire polymer faculty, the UH Department of Chemical and Biomolecular Engineering (ChBE) is pursuing a senior faculty member from one of the top engineering departments in the country. The candidate's expertise, the synthesis of novel functional organic/polymeric materials, would complement the expertise of faculty members in ChBE and UH Chemistry, as well as researchers in the Texas Medical Center. The ChBE hire would occupy new research laboratories in the $51 million Multi-Disciplinary Research and Engineering Building currently under construction on the UH campus. Efforts to bring a second faculty member to ChBE with expertise in polymer chemistry/engineering are expected to commence during the Fall 2015 semester. To fulfill UH's cost-sharing commitment to provide the Center with state-of-the-art laboratories, the University has undertaken the construction of synthetic chemistry laboratories with 21 chemical fume hoods, instrumentation laboratories, and faculty and student offices for Center faculty totaling approximately 4800 ft2 on the 4th floor of the Science Teaching Laboratory Building at a cost of $3.3M. Construction began April 1 of this year with a tentative completion date of October 1. The research groups of Professor Brookhart, the Center Director, and a future junior or senior polymer chemistry hire will occupy the new STL laboratories.

In summary, we are making good progress toward our goal of establishing a nationally recognized Center of Excellence in Polymer Chemistry. The generous financial support of the Welch Foundation has served as a critically important catalyst for our efforts. My colleagues and I greatly appreciate the support of the Welch Foundation.

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PUBLICATIONS BY PRINCIPAL INVESTIGATORS REPORTED DURING 2014 – 2015

Research Grants ................................................................................................................................................ 129

Endowed Chairs ............................................................................................................................................... 203

Departmental Grants ......................................................................................................................................... 217

Other Grants ..................................................................................................................................................... 222

129

RESEARCH GRANTS

46121. Shayan Hemmatiyan, Marco Polini, ARTEM B. ABANOV, Grant A-1678, (Texas A&M University), Allan H. MacDonald and Jairo Sinova,

“Stable Path to Ferromagnetic Hydrogenated Graphene Growth”, Physical Review B

46122. Omar N. Akram, David J. DeGraff, Jonathan H. Sheehan, Wayne D. Tilley, Robert J. Matusik, JUNG-MO AHN, Grant AT-1595, (The University

of Texas at Dallas) and Ganesh V. Raj, “Tailoring Peptidomimetics for Targeting Protein-Protein Interactions”,

, 90, 035433(1-7), (2014).

Molecular Cancer Research

46123. Bikash Manandhar and JUNG-MO AHN, Grant AT-1595, (The University of Texas at Dallas), “Glucagon-Like Peptide-1 (GLP-1) Analogs:

Recent Advances, New Possibilities and Therapeutic Implications”,

, 12,

967-978, (2014).

Journal of Medicinal Chemistry

46124. Jie Sun and HAL S. ALPER, Grant F-1753, (The University of Texas at Austin), “Metabolic Engineering of Strains: from Industrial-Scale to

Lab-Scale Chemical Production”,

, 58, 1020-1037, (2015).

Journal of Industrial Microbiology and Biotechnology

46125. Leqian Liu, Peter Otoupal, Anny Pan and HAL S. ALPER, Grant F-1753, (The University of Texas at Austin), “Increasing Expression Level and

Copy Number of a Yarrowia lipolytica Plasmid Through Regulated Centromere Function”,

, 42, 423-436, (2015).

FEMS Yeast Research

46126. Leqian Liu, Anny Pan, Caitlin Spofford, Nijia Zhou and HAL S. ALPER, Grant F-1753, (The University of Texas at Austin), “An Evolutionary

Metabolic Engineering Approach for Enhancing Lipogenesis in Yarrowia lipolytica”,

, 14, 1124-1127, (2014).

Metabolic Engineering

46127. Nikolay Burnaevskiy, Tao Peng, L. Evan Reddick, Howard C. Hang and NEAL M. ALTO, Grant I-1704, (The University of Texas Southwestern

Medical Center), “Myristoylome Profiling Reveals a Concerted Mechanism of ARF GTPase Deacylation by the Bacterial Protease IpaJ”,

, 29, 36-45, (2015).

Molecular

Cell

46128. Pai-Yen Chen, Haiyu Huang, Deji Akinwande and ANDREA ALÙ, Grant F-1802, (The University of Texas at Austin), “Graphene-Based

Plasmonic Platform for Reconfigurable Terahertz Nanodevices”,

, 58, 110-122, (2015).

ACS Photonics

46129. Amir Nader Askarpour, Yang Zhao and ANDREA ALÙ, Grant F-1802, (The University of Texas at Austin), “Wave Propagation in Twisted

Metamaterials”,

, 1, 647-654, (2014).

Physical Review B

46130. P.-Y. Chen, M. Farhat, A. N. Askarpour, M. Tymchenko and ANDREA ALÙ, Grant F-1802, (The University of Texas at Austin), “Infrared

Beam-Steering Using Acoustically Modulated Surface Plasmons Over a Graphene Monolayer”,

, 90, 054305(1-9), (2014).

Journal of Optics

46131. Yanwen Wu, Chengdong Zhang, N. Mohammadi Estakhri, Yang Zhao, Jisun Kim, Matt Zhang, Xing-Xiang Liu, Greg K. Pribil, ANDREA ALÙ,

Grant F-1802, (The University of Texas at Austin), Chih-Kang Shih and Xiaoqin Li, “Intrinsic Optical Properties and Enhanced Plasmonic

Responses of Epitaxial Silver”,

, 16, 094008(1-9), (2014).

Advanced Materials

46132. Francesco Monticone and ANDREA ALÙ, Grant F-1802, (The University of Texas at Austin), “The Quest for Optical Magnetism: from Split-

Ring Resonators to Plasmonic Nanoparticles and Nanoclusters”,

, 26, 6106-6110, (2014).

Journal of Materials Chemistry C

46133. Yang Zhao, Xing-Xiang Liu and ANDREA ALÙ, Grant F-1802, (The University of Texas at Austin), “Recent Advances on Optical

Metasurfaces”,

, 2, 9059-9072, (2014).

Journal of Optics

46134. Xumin Ding, Francesco Monticone, Kuang Zhang, Lei Zhang, Dongliang Gao, Shah Nawaz Burokur, Andre de Lustrac, Qun Wu, Cheng-Wei Qiu

and ANDREA ALÙ, Grant F-1802, (The University of Texas at Austin), “Ultrathin Pancharatnam−Berry Metasurface with Maximal Cross-

Polarization Efficiency”,

, 16, 123001(1-14), (2014).

Advanced Materials

46135. Ya-Lan Wang, Nasim Mohammadi Estakhri, Amber Johnson, Hai-Yang Li, Li-Xiang Xu, Zhenyu Zhang, ANDREA ALÙ, Grant F-1802, (The

University of Texas at Austin), Qu-Quan Wang and Chih-Kang (Ken) Shih, “Tailoring Plasmonic Enhanced Upconversion in Single

NaYF4:Yb3+/Er3+ Nanocrystals”,

, 27, 1195-1200, (2015).

Scientific Reports

46136. Francesco Monticone and ANDREA ALÙ, Grant F-1802, (The University of Texas at Austin), “Leaky-Wave Theory, Techniques and

Applications: from Microwaves to Visible Frequencies”,

, 5, 10196(1-7), (2015).

Proceedings of the IEEE

46137. J. Sebastian Gomez-Diaz, Mykhailo Tymchenko and ANDREA ALÙ, Grant F-1802, (The University of Texas at Austin), “Hyperbolic Plasmons

and Topological Transitions Over Uniaxial Metasurfaces”,

, 103, 793-821, (2015).

Physical Review Letters

46138. Sanmitra Barman, Lei You, Ran Chen, Vlad Codrea, Grace Kago, Ramakrishna Edupuganti, Jon Robertus, Robert M. Krug and ERIC V.

ANSLYN, Grant F-1151, (The University of Texas at Austin), “Exploring Naphthyl-Carbohydrazides as Inhibitors of Influenza A Viruses”,

, 114, 233901(1-6), (2015).

European Journal of Medicinal Chemistry

46139. Sanmitra Barman and ERIC V. ANSLYN, Grant F-1151, (The University of Texas at Austin), “Rapid Determination of Enantiomeric Excess of

α-Chiral Aldehydes Using Circular Dichroism Spectroscopy”,

, 71, 81-90, (2014).

Tetrahedron, 70, 1357-1362, (2014).

130

46140. Sanmitra Barman, Katharine L. Diehl and ERIC V. ANSLYN, Grant F-1151, (The University of Texas at Austin), “The Effect of Alkylation,

Protonation and Hydroxyl Group Substitution on Reversible Alcohol and Water Addition to 2- and 4-Formyl Pyridine Derivatives”, RSC Advances

46141. Sara Stewart, Michelle Adams Ivy and ERIC V. ANSLYN, Grant F-1151, (The University of Texas at Austin), “The Use of Principal Component

Analysis and Discriminant Analysis in Differential Sensing Routines”,

,

4, 28893-28900, (2014).

Chemical Society Reviewss

46142. P. Metola, S. M. Nichols, B. Kahr and ERIC V. ANSLYN, Grant F-1151, (The University of Texas at Austin), “Well Plate Circular Dichroism

Reader for the Rapid Determination of Enantiomeric Excess”,

, 43, 70-84, (2014).

Chemical Science

46143. Jason Lee and AARON B. BAKER, Grant F-1836, (The University of Texas at Austin), “Computational Analysis of Fluid Flow Within a Device

for Applying Biaxial Strain to Cultured Cells”,

, 5, 4278-4282, (2014).

Journal of Biomechanical Engineering

46144. Victoria Le, Collin G. Johnson, Jonathan D. Lee and AARON B. BAKER, Grant F-1836, (The University of Texas at Austin), “Murine Model of

Femoral Artery Wire Injury with Implantation of a Perivascular Drug Delivery Patch”,

, 137, 051006(1-7), (2015).

Journal of Visualized Experiments

46145. Chengyi Tu, Subhamoy Das, AARON B. BAKER, Grant F-1836, (The University of Texas at Austin), Janeta Zoldan and Laura J. Suggs,

“Nanoscale Strategies: Treatment for Peripheral Vascular Disease and Critical Limb Ischemia”,

, 96, e52403(1-7), (2015).

ACS Nano

46146. Anne M. Marti, Mylinh Van and KENNETH J. BALKUS, JR., Grant AT-1153, (The University of Texas at Dallas), “Tuning the Crystal Size

and Morphology of the Substituted Imidazole Material, SIM-1”,

, 9, 3436-3452, (2015).

Journal of Porous Materials

46147. Imalka Munaweera, Bhuvaneswari Koneru, Yi Shi, Anthony J. Di Pasqua and KENNETH J. BALKUS, JR., Grant AT-1153, (The University of

Texas at Dallas), “Chemoradiotherapeutic Wrinkled Mesoporous Silica Nanoparticles for Use in Cancer Therapy”,

, 21, 889-902, (2014).

APL Materials

46148. Daniel N. Tran, Anne M. Marti and KENNETH J. BALKUS, JR., Grant AT-1153, (The University of Texas at Dallas), “Electrospun

Zeolite/Cellulose Acetate Fibers for Ion Exchange of Pb2+”,

, 2, 113315(1-13),

(2014).

Fibers

46149. Sajani A. Basnayake, Jie Su, Xiadong Zou and KENNETH J. BALKUS, JR., Grant AT-1153, (The University of Texas at Dallas), “Carbonate-

Based Zeolitic Imidazolate Framework for Highly Selective CO2 Capture”,

, 2, 308-317, (2014).

Inorganic Chemistry

46150. A. Lowe, J. Bills, R. Verma, L. Lavery, K. Davis and KENNETH J. BALKUS, JR., Grant AT-1153, (The University of Texas at Dallas),

“Electrospun Nitric Oxide Releasing Bandage with Enhanced Wound Healing”,

, 54, 1816-1821, (2015).

Acta Biomaterialia

46151. Imalka Munaweera, Jessica Hong, Alicia D’Souza and KENNETH J. BALKUS, JR., Grant AT-1153, (The University of Texas at Dallas),

“Novel Wrinkled Periodic Mesoporous Organosilica Nanoparticles for Hydrophobic Anticancer Drug Delivery”,

, 13, 121-130, (2015).

Journal of Porous Materials

46152. Farrukh Vohidov, Sarah E. Knudsen, Paul G. Leonard, Jun Ohata, Michael J. Wheadon, Brian V. Popp, John E. Ladbury and ZACHARY T.

BALL, Grant C-1680, (Rice University), “Potent and Selective Inhibition of SH3 Domains with Dirhodium Metalloinhibitors”,

, 22, 1-

10, (2015).

Chemical Science

46153. Farrukh Vohidov, Jane M. Coughlin and ZACHARY T. BALL, Grant C-1680, (Rice University), “Rhodium(II) Metallopeptide Catalyst Design

Enables Fine Control in Selective Functionalization of Natural SH3 Domains”,

,

6, 4778-4783, (2015).

Angewandte Chemie International Edition

46154. Brian V. Popp, Dillon H. Miles, Jake A. Smith, Irene M. Fong, Matteo Pasquali and ZACHARY T. BALL, Grant C-1680, (Rice University),

“Stabilization and Functionalization of Single-Walled Carbon Nanotubes with Polyvinylpyrrolidone Copolymers for Applications in Aqueous

Media”,

, 54, 4587-4591, (2015).

Journal of Polymer Science, Part A: Polymer Chemistry

46155. ZACHARY T. BALL, Grant C-1680, (Rice University), “Molecular Recognition in Protein Modification with Rhodium Metallopeptides”,

, 53, 337-343, (2015),

Current Opinion in Chemical Biology

46156. Jane M. Coughlin, Rituparna Kundu, Julian C. Cooper and ZACHARY T. BALL, Grant C-1680, (Rice University), “Inhibiting Prolyl Isomerase

Activity by Hybrid Organic−Inorganic Molecules Containing Rhodium(II) Fragments”,

, 25, 98-102, (2015).

Bioorganic and Medicinal Chemistry Letters

46157. Yucheng Lan, Feng Lin, Yang Li, Yasmin Dias, Hui Wang, Yuan Liu, Zhen Yang, Haiqing Zhou, Yalin Lu, JIMING BAO, Grant E-1728,

(University of Houston), Zhifeng Ren and Martin A. Crimp, “Gallium Nitride Porous Microtubules Self-Assembled from Wurtzite Nanorods”,

, 24, 5203-

5206, (2014).

Journal of Crystal Growth

46158. Liqun He, Jian Ye, Min Shuai, Zhuan Zhu, Xufeng Zhou, Yanan Wang, Yang Li, Zhihua Su, Haiyan Zhang, Ying Chen, Zhaoping Liu, Zhengdong

Cheng and JIMING BAO, Grant E-1728, (University of Houston), “Graphene Oxide Liquid Crystals for Reflective Displays Without Polarizing

Optics”,

, 415, 139-145, (2015).

Nanoscale, 7, 1616-1622, (2015).

131

46159. Yang Li, Zhihong Liu, Xiaoxiang Lu, Zhihua Su, Yanan Wang, Rui Liu, Dunwei Wang, Jie Jian, Joon Hwan Lee, Haiyan Wang, Qingkai Yu and

JIMING BAO, Grant E-1728, (University of Houston), “Broadband Infrared Photoluminescence in Silicon Nanowires with High Density

Stacking Faults”, Nanoscale

46160. Yanan Wang, Zhihua Su, Wei Wu, Shu Nie, Xinghua Lu, Haiyan Wang, Kevin McCarty, Shin-shem Pei, Francisco Robles-Hernandez, Viktor G.

Hadjiev and JIMING BAO, Grant E-1728, (University of Houston), “Four-Fold Raman Enhancement of 2D Band in Twisted Bilayer Graphene:

Evidence for a Doubly Degenerate Dirac Band and Quantum Interference”,

, 7, 1601-1605, (2015).

Nanotechnology

46161. James N. Vranish, William K. Russell, Lusa E. Yu, Rachael M. Cox, David H. Russell and DAVID P. BARONDEAU, Grant A-1647, (Texas

A&M University), “Fluorescent Probes for Tracking the Transfer of Iron–Sulfur Cluster and Other Metal Cofactors in Biosynthetic Reaction

Pathways”,

, 25, 335201(1-7), (2014).

Journal of the American Chemical Society

46162. Nicholas G. Fox, Mrinmoy Chakrabarti, Sean P. McCormick, Paul A. Lindahl and DAVID P. BARONDEAU, Grant A-1647, (Texas A&M

University), “The Human Iron–Sulfur Assembly Complex Catalyzes the Synthesis of [2Fe-2S] Clusters on ISCU2 That Can Be Transferred to

Acceptor Molecules”,

”, 137, 390-398, (2015).

Biochemistry

46163. Nicholas G. Fox, Deepika Das, Mrinmoy Chakrabarti, Paul A. Lindahl and DAVID P. BARONDEAU, Grant A-1647, (Texas A&M University),

“Frataxin Accelerates [2Fe-2S] Cluster Formation on the Human Fe–S Assembly Complex”,

, 54, 3871-3879, (2015).

Biochemistry

46164. Andrew W. Woodward, Wendell A. Fleming, Sarah E. Burkhart, Sarah E. Ratzel, Marta Bjornson and BONNIE BARTEL, Grant C-1309, (Rice

University), “A Viable Arabidopsis pex13 Missense Allele Confers Severe Peroxisomal Defects and Decreases PEX5 Association with

Peroxisomes”,

, 54, 3880-3889, (2015).

Plant Molecular Biology

46165. Sarah E. Burkhart, Yun-Ting Kao and BONNIE BARTEL, Grant C-1309, (Rice University), “Peroxisomal Ubiquitin-Protein Ligases Peroxin2

and Peroxin10 Have Distinct But Synergistic Roles in Matrix Protein Import and Peroxin5 Retrotranslocation in Arabidopsis1,

, 86, 201-214, (2014).

Plant Physiology

46166. NICOLE A. BENEDEK, Grant F-1803, (The University of Texas at Austin), James M. Rondinelli, Hania Djani, Philippe Ghosez and Philip

Lightfoot, “Understanding Ferroelectricity in Layered Perovskites: New Ideas and Insights from Theory and Experiments”,

,

166, 1329-1344, (2014).

Dalton Transactions

46167. Jae Kyoung Kim, Krešimir Josić and MATTHEW R. BENNETT, Grant C-1729, (Rice University), “The Validity of Quasi-Steady-State

Approximations in Discrete Stochastic Simulations”,

,

44, 10543-10558, (2015).

Biophysical Journal

46168. David L. Shis, Faiza Hussain, Sarah Meinhardt, Liskin Swint-Kruse and MATTHEW R. BENNETT, Grant C-1729, (Rice University), “Modular,

Multi-Input Transcriptional Logic Gating with Orthogonal Lacl/GalR Family Chimeras”,

, 107, 783-793, (2014).

ACS Synthetic Biology

46169. Yannan Liang, Mary L. Harrell and DAVID E. BERGBREITER, Grant A-0639, (Texas A&M University), “Using Soluble Polymers to Enforce

Catalyst-Phase-Selective Solubility and as Antileaching Agents to Facilitate Homogeneous Catalysis”,

, 3, 645-651, (2014).


46170. Tatyana V. Khamatnurova, Mitchel Johnson, David Santana, Hassan S. Bazzi and DAVID E. BERGBREITER, Grant A-0639, (Texas A&M

University), “Designing Phase Selectively Soluble Polymer-Supports for Dimethylaminopyridine and Phosphine-Ligated Pd(0) Catalysts”,

,

53, 8084-8087, (2014).

Topics

in Catalysis

46171. Tatyana V. Khamatnurova, Dongmei Zhang, Jakkrit Suriboot, Hassan S. Bazzi and DAVID E. BERGBREITER, Grant A-0639, (Texas A&M

University), “Soluble Polymer-Supported Hindered Phosphine Ligands for Palladium-Catalyzed Aryl Amination”,

, 57, 1438-1444, (2014).

Catalysis Science and

Technology

46172. Rana Yahya, Michael Craven, Elena F. Kozhevnikova, Alexander Steiner, Peerada Samunual, Ivan V. Kozhevnikov and DAVID E.

BERGBREITER, Grant A-0639, (Texas A&M University), “Polyisobutylene Oligomer-Bound Polyoxometalates as Efficient and Recyclable

Catalysts for Biphasic Oxidations with Hydrogen Peroxide”,

, 5, 2378-2383, (2015).

Catalysis Science and Technology

46173. Jay R. Walton, Luis A. Rivera-Rivera, Robert R. Lucchese and JOHN W. BEVAN, Grant A-0747, (Texas A&M University), “A General

Transformation to Canonical Form for Potentials in Pairwise Interatomic Interactions”,

, 5, 818-821, (2015).

Physical Chemistry Chemical Physics

46174. S. D. Springer, B. A. McElmurry, Z. Wang, I. I. Leonov, R. R. Lucchese, JOHN W. BEVAN, Grant A-0747, (Texas A&M University) and L. H.

Coudert, “Rovibrational Analysis of the Water Bending Vibration in the Mid-Infrared Spectrum of Atmospherically Significant N2−H2O Complex”,

, 17, 14805-14810,

(2015).

Chemical Physics Letters

46175. Kevin W. Scott, Blake A. McElmurry, Igor I. Leonov, Robert R. Lucchese and JOHN W. BEVAN, Grant A-0747, (Texas A&M University),

“Experimental Confirmation of Ground State Isotopic Isomerization from OC∙∙∙HI to OC∙∙∙ID”,

, 633, 229-233, (2015).

Chemical Physics Letters, 619, 174-179, (2015).

132

46176. Luis A. Rivera-Rivera, Robert R. Lucchese, Jay R. Walton and JOHN W. BEVAN, Grant A-0747, (Texas A&M University), “Canonical

Potentials and Spectra Within the Born −Oppenheimer Approximation”, The Journal of Physical Chemistry A

46177. Saunab Ghosh, Fang Wei, Sergei M. Bachilo, Robert H. Hauge, W. E. BILLUPS, Grant C-0490, (Rice University) and R. Bruce Weisman,

“Structure-Dependent Thermal Defunctionalization of Single-Walled Carbon Nanotubes”,

, 119, 6753-6758, (2015).

ACS Nano

46178. Sherilyn C. Fritz, Bruce E. Brinson, W. E. BILLUPS, Grant C-0490, (Rice University) and Lonnie G. Thompson, “Diatoms at >5000 Meters in

the Quelccaya Summit Dome Glacier, Peru”,

, 9, 6324-6332, (2015).

Arctic, Antarctic and Alpine Research

46179. Xunmo Yang and ERIC R. BITTNER, Grant E-1337, (University of Houston), “Computing Intramolecular Charge and Energy Transfer Rates

Using Optimal Modes”,

, 47, 369-374, (2015).

The Journal of Chemical Physics

46180. ERIC R. BITTNER, Grant E-1337, (University of Houston), Vladimir Lankevich, Simon Gélinas, Akshay Rao, David A. Ginger and Richard H.

Friend, “How Disorder Controls the Kinetics of Triplet Charge Recombination in Semiconducting Organic Polymer Photovoltaics”,

, 142, 244114(1-10), (2015).

Physical

Chemistry Chemical Physics

46181. Xunmo Yang and ERIC R. BITTNER, Grant E-1337, (University of Houston), “Intramolecular Charge- and Energy-Transfer Rates with

Reduced Modes: Compairson to Marcus Theory for Donor−Bridge−Acceptor Systems”,

, 16, 20321-20328, (2014).

The Journal of Physical Chemistry A

46182. Hannah R. Malcolm, PAUL BLOUNT, Grant I-1420, (The University of Texas Southwestern Medical Center) and Joshua A. Maurer, “The

Mechanosensitive Channel of Small Conductance (MscS) Functions as a Jack-In-The Box”,

, 118, 5196-5203,

(2014).

Biochimica et Biophysica Acta

46183. Dalian Zhong and PAUL BLOUNT, Grant I-1420, (The University of Texas Southwestern Medical Center), “Electrostatics at the Membrane

Define MscL Channel Mechanosensitivity and Kinetics”,

, 1848, 159-166, (2015).

The FASEB Journal

46184. Irene Iscla, Robin Wray, PAUL BLOUNT, Grant I-1420, (The University of Texas Southwestern Medical Center), Jonah Larkins-Ford, Annie L.

Conery, Fredrick M. Ausubel, Soumya Ramu, Angela Kavanagh, Johnny X. Huang, Mark A. Blaskovich, Matthew A. Cooper, Andres Obregon-

Henao, Ian Orme, Edwin S. Tjandra, Uwe H. Stroeher, Melissa H. Brown, Cindy Macardle, Nick van Holst, Chee Ling Tong, Ashley D. Slattery,

Christopher T. Gibson, Colin L. Raston and Ramiz A. Boulos, “A New Antibiotic with Potent Activity Targets MscL”,

, DOI: 10.1096/fj.14-259309, (2014).

The Journal of Antibiotics

46185. Irene Iscla, Robin Wray, Shuguang Wei, Bruce Posner and PAUL BLOUNT, Grant I-1420, (The University of Texas Southwestern Medical

Center), “Streptomycin Potency is Dependent on MscL Channel Expression”,

,

1-10, (2015).

Nature Communications

46186. Casie R. Hilliard, Sugam Kharel, Kyle J. Cluff, Nattamai Bhuvanesh, John A. Gladysz and JANET BLUEMEL, Grant A-1706, (Texas A&M

University), “Structures and Unexpected Dynamic Properties of Phosphine Oxides Adsorbed on Silica Surfaces”,

, DOI: 10.1038/ncomms5891, (2014).

Chemistry: A European Journal

46187. Jacqueline C. Pope, Hung-Jue Sue, Tim Bremner and JANET BLUEMEL, Grant A-1706, (Texas A&M University), “High-Temperature Steam-

Treatment of PBI, PEEK and PEKK Polymers with H2O and D2O: A Solid-State NMR Study”,

,

20, 17292-17295, (2014).

Polymer

46188. J. C. Pope, T. Posset, N. Bhuvanesh and JANET BLUEMEL, Grant A-1706, (Texas A&M University), “The Palladium Component of an

Immobilized Sonogashira Catalyst System: New Insights by Multinuclear HRMAS NMR Spectroscopy”,

, 55, 4577-4585, (2014).

Organometallics

46189. Jacqueline C. Pope, Hung-Jue Sue, Tim Bremner and JANET BLUEMEL, Grant A-1706, (Texas A&M University), “Multinuclear Solid-State

NMR Investigation of the Moisture Distribution in PEEK-PBI and PEKK-PBI Blends”,

, 33, 6750-6753, (2014).

Journal of Applied Polymer Science

46190. Kyle J. Cluff, Nattamai Bhuvanesh and JANET BLUEMEL, Grant A-1706, (Texas A&M University), “Monometallic Ni0 and Heterobimetallic

Ni0/Aul Complexes of Tripodal Phosphine Ligands: Characterization in Solution and in the Solid State and Catalysis”,

, DOI:

10.1002/APP.41421, (2015).

Chemistry: A European

Journal

46191. Michelle R. Robinson, Kevin L. Moore and JENNIFER S. BRODBELT, Grant F-1155, (The University of Texas at Austin), “Direct

Identification of Tyrosine Sulfation by Using Ultraviolet Photodissociation Mass Spectrometry”,

, 21, 10138-10148, (2015).

Journal of the American Society for Mass

Spectrometry

46192. John P. O’Brien, Brittany D. Needham, Dusty B. Brown, M. Stephen Trent and JENNIFER S. BRODBELT, Grant F-1155, (The University of

Texas at Austin), “Top-Down Strategies for the Structural Elucidation of Intact Gram-Negative Bacterial Endotoxins”,

, 25, 1461-1471, (2014).

Chemical Science

46193. Joe R. Cannon, Dustin D. Holden and JENNIFER S. BRODBELT, Grant F-1155, (The University of Texas at Austin), “Hybridizing Ultraviolet

Photodissociation with Electron Transfer Dissociation for Intact Protein Characterization”,

, 5, 4291-

4301, (2014).

Analytical Chemsitry

, 86, 10970-10977, (2014).

133

46194. John P. O’Brien, Wenzong Li, Yan Zhang and JENNIFER S. BRODBELT, Grant F-1155, (The University of Texas at Austin), “Characterization

of Native Protein Complexes Using Ultraviolet Photodissociation Mass Spectrometry”, Journal of the American Chemical Society

46195. Jeremy C. Henderson, Christopher D. Fage, Joe R. Cannon, JENNIFER S. BRODBELT, Grant F-1155, (The University of Texas at Austin),

Adrian T. Keatinge-Clay and M. Stephen Trent, “Antimicrobial Peptide Resistance of Vibrio cholerae Results from an LPS Modification Pathway

Related to Nonribosomal Peptide Synthetases”,

, 136, 12920-

12928, (2014).

ACS Chemical Biology

46196. Pei W. Thomas, Michael Cammarata, JENNIFER S. BRODBELT, Grant F-1155, (The University of Texas at Austin) and Walter Fast,

“Covalent Inhibition of New Delhi Metallo-β-Lactamase-1 (NDM-1) by Cefaclor”,

, 9, 2382-2392, (2014).

ChemBioChem

46197. Clint D.J. Tavares, Scarlett B. Ferguson, David H. Giles, Qiantao Wang, Rebecca M. Wellmann, John P. O’Brien, Mangalika Warthaka,

JENNIFER S. BRODBELT, Grant F-1155, (The University of Texas at Austin), Pengyu Ren and Kevin N. Dalby, “The Molecular Mechanism

of Eukaryotic Elongation Factor 2 Kinase Activation”,

, 15, 2541-2548, (2014).

The Journal of Biological Chemistry

46198. Emily M. Nowicki, John P. O’Brien, JENNIFER S. BRODBELT, Grant F-1155, (The University of Texas at Austin) and M. Stephen Trent,

“Characterization of Pseudomonas aeruginosa LpxT Reveals Dual Positional Lipid A Kinase Activity and Co-Ordinated Control of Outer

Membrane Modification”,

, 289, 23901-23916, (2014).

Molecular Microbiology

46199. Sylvester M. Greer, Joe R. Cannon and JENNIFER S. BRODBELT, Grant F-1155, (The University of Texas at Austin), “Improvement of

Shotgun Proteomics in the Negative Mode by Carbamylation of Peptides and Ultraviolet Photodissociation Mass Spectrometry",

, 94, 728-741, (2014).

Analytical

Chemistry

46200. Ross Thyer, Scott A. Robotham, JENNIFER S. BRODBELT, Grant F-1155, (The University of Texas at Austin) and Andrew D. Ellington,

“Evolving tRNA Sec for Efficient Conoical Incorporation of Selenocysteine”,

, 86, 12285-12290, (2014).

Journal of The American Chemical Society

46201. Michael B. Cammarata and JENNIFER S. BRODBELT, Grant F-1155, (The University of Texas at Austin), “Structural Characterization of

Holo- and Apo- Myoglobin in the Gas Phase by Ultraviolet Photodissociation Mass Spectrometry”,

, 137, 46-49, (2015).

Chemical Science

46202. Joe R. Cannon, Kirby Martinez-Fonts, Scott A. Robotham, Andreas Matouschek and JENNIFER S. BRODBELT, Grant F-1155, (The University

of Texas at Austin), “Top-Down 193-nm Ultraviolet Photodissociation Mass Spectrometry for Simultaneous Determination of Polyubiquitin Chain

Length and Topology”,

, 6, 1324-1333, (2015).

Analytical Chemistry

46203. Fade Gong, Li-Ya Chiu, Ben Cox, François Aymard, Thomas Clouaire, Justin W. Leung, Michael Cammarata, Mercedes Perez, Poonam Agarwal,

JENNIFER S. BRODBELT, Grant F-1155, (The University of Texas at Austin), Gaëlle Legube and Kyle M. Miller, “Screen Identifies

Bromodomain Protein ZMYND8 IN Chromatin Recognition of Transcription-Associated DNA Damage that Promotes Homologous

Recombination”,

, 87, 1812-1820, (2015).

Genes and Development

46204. Alex Bishop and JENNIFER S. BRODBELT, Grant F-1155, (The University of Texas at Austin), “Selective Cleavage Upon ETD of Peptides

Containing Disulfide or Nitrogen-Nitrogen Bonds”,

, 29, 197-211, (2014).

International Journal of Mass Spectrometry

46205. Byoung Joon Ko and JENNIFER S. BRODBELT, Grant F-1155, (The University of Texas at Austin), “Comparison of Glycopeptide

Fragmentation by Collision Induced Dissociation and Ultraviolet Photodissociation”,

, 378, 127-133, (2015).


46206. Dongyue Xin, Andreas Holzenburg and KEVIN BURGESS, Grant A-1121, (Texas A&M University), “Small Molecule Probes that Perturb a

Protein-Protein Interface in Antithrombin”,

, 377, 385-392,

(2015).

Chemical Science

46207. Anyanee Kamkaew and KEVIN BURGESS, Grant A-1121, (Texas A&M University), “Aza-BODIPY Dyes with Enhanced Hydrophilicity”,

, 5, 4914-4921, (2014).

Chemical Communications

46208. Anyanee Kamkaew, Sopida Thavornpradit, Thamon Puangsamlee, Dongyue Xin, Nantanit Wanichacheva and KEVIN BURGESS, Grant A-1121,

(Texas A&M University), “Oligoethylene Glycol-Substituted aza-BODIPY Dyes as Red Emitting ER-Probes”,

, 51, 10664-10667, (2015).

Organic and Biomolecular

Chemistry

46209. Dongyue Xin, Arjun Raghuranam and KEVIN BURGESS, Grant A-1121, (Texas A&M University), “Extended Piperdine−Piper dinone Protein

Interface Mimics”,

, DOI: 10.1039/c5ob01104c, (2015).

The Journal of Organic Chemistry

46210. Xun Li, Jaru Taechalertpaisarn, Dongyue Xin and KEVIN BURGESS, Grant A-1121, (Texas A&M University), “Protein−Protein Interface

Mimicry by an Oxazoline Piperidine-2,4-dione”,

, 80, 4450-4458, (2015).

Organic Letters

46211. Chin Siang Kue, Anyanee Kamkaew, Hong Boon Lee, Lip Yong Chung, Lik Voon Kiew and KEVIN BURGESS, Grant A-1121, (Texas A&M

University), “Targeted PDT Agent Eradicates TrkC Expressing Tumors via Photodynamic Therapy (PDT)”,

, 17, 632-635, (2015).

Molecular Pharmaceutics, 12, 212-222,

(2015).

134

46212. Joao A.G. Duarte, Filipa Carvalho, Mackenzie Pearson, Jay D. Horton, Jeffrey D. Browning, John G. Jones and SHAWN C. BURGESS, Grant I-

1804, (The University of Texas Southwestern Medical Center), “A High-Fat Diet Suppresses De Novo Lipogenesis and Desaturation But Not

Elongation and Triglyceride Synthesis in Mice”, Journal of Lipid Research

46213. Karlos X. Moreno, Santhosh Satapati, Ralph J. DeBerardinis, SHAWN C. BURGESS, Grant I-1804, (The University of Texas Southwestern

Medical Center), Craig R. Malloy and Matthew E. Merritt, “Real-Time Detection of Hepatic Gluconeogenic and Glycogenolytic States Using

Hyperpolarized [2-13C]Dihydroxyacetone”,

, 55, 2541-2553, (2014).


46214. Colin Purmal, Blanka Kucejova, A. Dean Sherry, SHAWN C. BURGESS, Grant I-1804, (The University of Texas Southwestern Medical Center),

Craig R. Malloy and Matthew E. Merritt, “Propionate Stimulates Pyruvate Oxidation in the Presence of Acetate”,

, 289, 35859-35867, (2014).

American Journal of Physiology

Heart and Circulatory Physiology

46215. SHAWN C. BURGESS, Grant I-1804, (The University of Texas Southwestern Medical Center), Matthew E. Merritt, John G. Jones, Jeffrey D.

Browning, A. Dean Sherry and Craig R. Malloy, “Limitations of Detection of Anaplerosis and Pyruvate Cycling from Metabolism of [1-13C]

Acetate”,

, 307, H1134-H1141, (2014).

Nature Medicine

46216. Deepti Ballal, Pradeep Venkataraman, Wael A. Fouad, Kenneth R. Cox and WALTER G. CHAPMAN, Grant C-1241, (Rice University),

“Isolating the Non-Polar Contributions to the Intermolecular Potential for Water-Alkane Interactions”,

, 21, 108-109, (2015).


46217. Deepti Ballal and WALTER G. CHAPMAN, Grant C-1241, (Rice University), “Competition between Intra- and Intermolecular Association of

Chain Molecules with Water-Like Solvent”,

, 141,

064905(1-5), (2014).

The Journal of Physical Chemistry B

46218. Tong-Liang Hu, Hailong Wang, Bin Li, Rajamani Krishna, Hui Wu, Wei Zhou, Yunfeng Zhao, Yu Han, Xue Wang, Weidong Zhu, Zizhu Yao,

Shengchang Xiang and BANGLIN CHEN, Grant AX-1730, (The University of Texas at San Antonio), “Microporous Metal-Organic Framework

With Dual Functionalities for Highly Efficient Removal of Acetylene from Ethylene/Acetylene Mixtures”,

, 119, 6792-6802, (2015).


46219. Khalid Alfooty, Yabing He, Frank R. Fronczek and BANGLIN CHEN, Grant AX-1730, (The University of Texas at San Antonio), “Syntheses

and Crystal Structures of Three Metal-Organic Frameworks Constructed from a C3-Symmetrical Tricarboxylic Acid”,

, DOI:

10.1038/ncomms8328, (2015).

Zeitschrift für Anorganische

Und Allgemeine Chemie

46220. Yanfeng Yue, Jeremy A. Rabone, Hongjun Liu, Shannon M. Mahurin, Man-Rong Li, Hailong Wang, Zhengliang Lu, BANGLIN CHEN, Grant

AX-1730, (The University of Texas at San Antonio), Jihang Wang, Youxing Fang and Sheng Dai, “A Flexible Metal−Organic Framework: Guest

Molecules Controlled Dymanic Gas Adsorption”,

, DOI: 10.1002/zaac.201500060, (2015).

The Journal of Physical Chemistry C

46221. Xing Duan, Chuande Wu, Shengchang Xiang, Wei Zhou, Taner Yildirim, Yuanjing Cui, Yu Yang, BANGLIN CHEN, Grant AX-1730, (The

University of Texas at San Antonio) and Guodong Qian, “Novel Microporous Metal−Organic Framework Exhibiting High Acetylene an d Methane

Storage Capacities”,

, 119, 9442-9449, (2015).

Inorganic Chemistry

46222. Jiancan Yu, Yuanjing Cui, Chuan-De Wu, Yu Yang, BANGLIN CHEN, Grant AX-1730, (The University of Texas at San Antonio) and Guodong

Qian, “Two-Photon Responsive Metal−Organic Framework”,

, 54, 4377-4381, (2015).


46223. Zhiyong Guo, Xuezhi Song, Huaping Lei, Hailong Wang, Shengqun Su, Hui Xu, Guodong Qian, Hongjie Zhang and BANGLIN CHEN, Grant

AX-1730, (The University of Texas at San Antonio), “A Ketone Functionalized Luminescent Terbium Metal−Organic Framework for Sensing of

Small Molecules”,

, 137, 4026-4029, (2015).


46224. Peng Li, Sridhar Regati, Huicai Huang, Hadi D. Arman, John C.-G. Zhao and BANGLIN CHEN, Grant AX-1730, (The University of Texas at

San Antonio), “A Metal−Organic Framework as a Highly Efficient and Reusable Catalyst for the Solvent -Free 1,3-Dipolar Cycloaddition of

Organic Azides to Alkynes”,

, 51, 376-379, (2015).

Inorganic Chemistry Frontiers

46225. Hui-Min Wen, Bin Li, Hailong Wang, Chuande Wu, Khalid Alfooty, Rajamani Krishna and BANGLIN CHEN, Grant AX-1730, (The University

of Texas at San Antonio), “A Microporous Metal−Organic Framework with Rare LVT Topology for Highly Selective C 2H2/C2H4 Separation at

Room Temperature”,

, 2, 42-46, (2015).


46226. Wei Yang, Bin Li, Hailong Wang, Osamah Alduhaish, Khalid Alfooty, Mohie Aldin Zayed, Peng Li, Hadi D. Arman and BANGLIN CHEN,

Grant AX-1730, (The University of Texas at San Antonio), “A Microporous Porphyrin-Based Hydrogen-Bonded Organic Framework for Gas

Separation”,

, 51, 5610-5613, (2015).

Crystal Growth and Design

46227. Peng Li, Yabing He, Yunfeng Zhao, Linhong Weng, Hailong Wang, Rajamani Krishna, Hui Wu, Wei Zhou, Michael O’Keeffe, Yu Han and

BANGLIN CHEN, Grant AX-1730, (The University of Texas at San Antonio), “A Rod-Packing Microporous Hydrogen-Bonded Organic

Framework for Highly Selective Separation of C2H2/CO2 at Room Temperature”,

, 15, 2000-2004, (2015).

Angewandte Chemie International Edition, 54, 574-577, (2015).

135

46228. Zhiyong Guo, Dan Yan, Hailong Wang, Daniel Tesfagaber, Xinle Li, Yusheng Chen, Wenyu Huang and BANGLIN CHEN, Grant AX-1730,

(The University of Texas at San Antonio), “A Three-Dimensional Microporous Metal−Metalloporphyrin Framework”, Inorganic Chemistry

46229. Buxue Wang, Ziqi Wang, Yuanjing Cui, Yu Yang, Zhiyu Wang, BANGLIN CHEN, Grant AX-1730, (The University of Texas at San Antonio)

and Guodong Qian, “Cr2O3@TiO2 Yolk/Shell Octahedrons Derived from a Metal−Organic Framework for High-Performance Lithium-Ion

Batteries”,

, 54,

200-204, (2014).

Microporous and Mesoporous Materials

46230. Yuanjing Cui, Ruijing Song, Jiancan Yu, Min Liu, Ziqi Wang, Chuande Wu, Yu Yang, Zhiyu Wang, BANGLIN CHEN, Grant AX-1730, (The

University of Texas at San Antonio) and Guodong Qian, “Dual-Emitting MOF⊃Dye Composite for Ratiometric Temperature Sensing”,

, 203, 86-90, (2015).

Advanced

Materials

46231. Ganggang Chang, Minhui Huang, Ye Su, Huabin Xing, Baogen Su, Zhiguo Zhang, Qiwei Yang Yiwen Yang, Qilong Ren, Zongbi Bao and

BANGLIN CHEN, Grant AX-1730, (The University of Texas at San Antonio), “Immobilization of Ag(I) into a Metal−Organic Framework with –

SO3H Sites for Highly Selective Olefin−Paraffin Separation at Room Temperature”,

, 27, 1420-1425, (2015).


46232. Yuanjing Cui, Fengliang Zhu, BANGLIN CHEN, Grant AX-1730, (The University of Texas at San Antonio) and Guodong Qian, “Metal−Organic

Framework for Luminescence Thermometry”,

, 51, 2859-2862, (2015).


46233. Peng Li, Hadi D. Arman, Hailong Wang, Linhong Weng, Khalid Alfooty, Rehab F. Angawi and BANGLIN CHEN, Grant AX-1730, (The

University of Texas at San Antonio), “Solvent Dependent Structures of Melamine: Porous or Nonporous?”,

, 51, 7420-7431, (2015).


46234. Peng Li, Sridhar Regati, Hui-Cai Huang, Hadi D. Arman, BANGLIN CHEN, Grant AX-1730, (The University of Texas at San Antonio) and John

C.-G. Zhao, “A Sulfonate-Based Cu(I) Metal−Organic Framework as a Highly Efficient and Resuable Catalyst for the Synthesis of

Propargylamines Under Solvent-Free Conditions”,

, 15, 1871-

1875, (2015).

Chinese Chemical Letters

46235. Hussah Alawisi, Bin Li, Khalid Alfooty, Ling Wu, Shengchang Xiang, Hailong Wang and BANGLIN CHEN, Grant AX-1730, (The University of

Texas at San Antonio), “A Two Dimensional Microporous Metal−Organic Framework for Selective Gas Separation”,

, 26, 6-10, (2015).

Inorganic Chemistry

Communications

46236. Yabing He, Chengling Song, Yajing Ling, Chuande Wu, Rajamani Krishna and BANGLIN CHEN, Grant AX-1730, (The University of Texas at

San Antonio), “A New MOF-5 Homologue for Selective Separation of Methane from C2 Hydrocarbons at Room Temperature”,

, 50, 106-109, (2014).

APL Materials

46237. Jianfeng Cai, Yichao Lin, Jiancan Yu, Chuande Wu, Liang Chen, Yuanjing Cui, Yu Yang, BANGLIN CHEN, Grant AX-1730, (The University

of Texas at San Antonio), and Guodong Qian, “A NbO Type Microporous Metal−Organic Framework Constructed from a Naphthalene Derived

Ligand for CH4 and C2H2 Storage at Room Temperature”,

, 2,

124102(1-6), (2014).

RSC Advances

46238. Xing Duan, Ruijing Song, Jiancan Yu, Hailong Wang, Yuanjing Cui, Yu Yang, BANGLIN CHEN, Grant AX-1730, (The University of Texas at

San Antonio), and Guodong Qian, “A New Microporous Metal−Organic Framework with Open Metal Sites and Exposed Carboxylic Acid Groups

for Selective Separation of CO2/CH4 and C2H2/CH4”,

, 4, 49457-49461, (2014).

RSC Advances

46239. Bin Li, Hui-Min Wen, Wei Zhou and BANGLIN CHEN, Grant AX-1730, (The University of Texas at San Antonio), “Porous Metal−Organic

Frameworks for Gas Storage and Separation: What, How and Why?”,

, 4, 36419-36424, (2014).

The Journal of Physical Chemistry Letters

46240. Qi Zhang, Jiancan Yu, Jianfeng Cai, Ruijing Song, Yuanjing Cui, Yu Yang, BANGLIN CHEN, Grant AX-1730, (The University of Texas at San

Antonio), and Guodong Qian, “A Porous Metal−Organic Framework with –COOH Groups for Highly Efficient Pollutant Removal”,

, 5, 3468-3479, (2014).

Chemcial

Communications

46241. Peng Li, Yabing He, Hadi D. Arman, Rajamani Krishna, Hailong Wang, Linhong Weng and BANGLIN CHEN, Grant AX-1730, (The University

of Texas at San Antonio), “A Microporous Six-Fold Interpenetrated Hydrogen-Bonded Organic Framework for Highly Selective Separation of

C2H4/C2H6”,

, 50, 14455-14458, (2014).


46242. Shunshun Xiong, Youjin Gong, Hongxia Wang, Hailong Wang, Qiang Liu, Mei Gu, Xiaolin Wang, BANGLIN CHEN, Grant AX-1730, (The

University of Texas at San Antonio) and Zhiyong Wang, “A New Tetrazolate Zeolite-Like Framework for Highly Selective CO2/CH4 and CO2/N2

Separation”,

, 50, 13081-13084, (2014).


46243. Chengling Song, Yabing He, Bin Li, Yajing Ling, Hailong Wang, Yunlong Feng, Rajamani Krishna and BANGLIN CHEN, Grant AX-1730,

(The University of Texas at San Antonio), “Enhanced CO2 Sorption and Selectivity by Functionalization of a NbO-Type Metal−Organic

Framework with Polarized Benzothiadiazole Moieties”,

, 50, 12101-12104, (2014).

Chemical Communications, 50, 12105-12108, (2014).

136

46244. Yabing He, Wei Zhou, Guodong Qian and BANGLIN CHEN, Grant AX-1730, (The University of Texas at San Antonio), “Methane Storage in

Metal−Organic Frameworks”, Chemical Society Reviews

46245. Yabing He, Bin Li, Michael O’Keeffe and BANGLIN CHEN, Grant AX-1730, (The University of Texas at San Antonio), “Multifunctional

Metal−Organic Frameworks Constructed from Meta-Benzenedicarboxylate Units”,

, 43, 5657-5678, (2014).

Chemical Society Reviews

46246. Zhangjing Zhang, Zi-Zhu Yao, Shengchang Xiang and BANGLIN CHEN, Grant AX-1730, (The University of Texas at San Antonio),

“Perspective of Microporous Metal−Organic Frameworks for CO 2 Capture and Separation”,

, 43, 5618-5656, (2014).

Energy and Environmental Science

46247. Ji-Bao Xia, Chen Zhu and CHUO CHEN, Grant I-1596, (The University of Texas Southwestern Medical Center), “Visible Light-Promoted Metal-

Free Sp3-C−H Fluorination”,

, 7, 2868-2899,

(2014).


46248. Zhiqiang Ma, Xiaolei Wang, Xiao Wang, Rodrigo A. Rodriguez, Curtis E. Moore, Shuanhu Gao, Xianghui Tan, Yuyong Ma, Arnold L. Rheingold,

Phil S. Baran and CHUO CHEN, Grant I-1596, (The University of Texas Southwestern Medical Center), “Asymmetric Syntheses of Sceptrin and

Massadine and Evidence for Biosynthetic Enantiodivergence”,

, 50, 11701-11704, (2014).

Science

46249. Yasuhiro Umemura, Nobuya Koike, Tsuguhiro Matsumoto, Seung-Hee Yoo, ZHENG CHEN, Grant AU-1731, (The University of Texas Health

Science Center at Houston), Noriko Yasuhara, Joseph S. Takahashi and Kazuhiro Yagita, “Transcriptional Program of Kpna2/Importin-α2

Regulates Cellular Differentiation-Coupled Circadian Clock Development in Mammalian Cells”,

, 346, 219-224, (2014).

Proceedings of the National Acadamy of Sciences

46250. Baokun He, Kazunari Nohara, Nadim J. Ajami, Ryan D. Michalek, Xiangjun Tian, Matthew Wong, Susan H. Losee-Olson, Joseph F. Petrosino,

Seung-Hee Yoo, Kazuhiro Shimomura and ZHENG CHEN, Grant AU-1731, (The University of Texas Health Science Center at Houston),

“Transmissible Microbial and Metabolomic Remodeling by Soluble Dietary Fiber Improves Metabolic Homeostasis”,

,

111, E5039-E5048, (2014).

Scientific Reports

46251. Kazunari Nohara, Youngmin Shin, Noheon Park, Kwon Jeong, Baokun He, Nobuya Koike, Seung-Hee Yoo and ZHENG CHEN, Grant AU-1731,

(The University of Texas Health Science Center at Houston), “Ammonia-Lowering Activities and Carbamoyl Phosphate Synthetase 1 (Cps1)

Induction Mechanism of a Natural Flavonoid”,

, 5,

10604(1-12), (2015).

Nutrition and Metabolism

46252. Kazunari Nohara, Seung-Hee Yoo and ZHENG CHEN, Grant AU-1731, (The University of Texas Health Science Center at Houston),

“Manipulating the Circadian and Sleep Cycles to Protect Against Metabolic Disease”,

, 12, 23(1-12), (2015).

Frontiers in Endocrinology

46253. Siqi Liu, Xin Cai, Jaixi Wu, Qian Cong, Xiang Chen, Tuo Li, Fenghe Du, Junyao Ren, You-Tong Wu, Nick V. Grishin and ZHIJIAN J. CHEN,

Grant I-1389, (The University of Texas Southwestern Medical Center), “Phosphorylation of Innate Immune Adaptor Proteins MAVS, STING and

TRIF Induces IRF3 Activation”,

, 6, 35(1-12), (2015).

Science

46254. Xin Cai and ZHIJIAN J. CHEN, Grant I-1389, (The University of Texas Southwestern Medical Center), “Prion-Like Polymerization as a

Signaling Mechanism”,

, 347, aaa2630(1-14), (2015).

Trends in Immunology

46255. Sankari Nagarajan, Tareq Hossan, Malik Alawi, Zeynab Najafova, Daniela Indenbirken, Upasana Bedi, Hanna Taipaleenmäki, Isabel Ben-Batalla,

Marina Scheller, Sonja Loges, Stefan Knapp, Eric Hesse, CHENG-MING CHIANG, Grant I-1805, (The University of Texas Southwestern

Medical Center), Adam Grundhoff and Steven A. Johnsen, “Bromodomain Protein BRD4 Is Required for Estrogen Receptor-Dependent Enhancer

Activation and Gene Transcription”,

, 35, 622-630, (2014).

Cell Reports

46256. Dong-Hyun Kim, Zhen Xiao, Sanghoon Kwon, Xiaoxiao Sun, Daniel Ryerson, David Tkac, Ping Ma, Shwu-Yuan Wu, CHENG-MING

CHIANG, Grant I-1805, (The University of Texas Southwestern Medical Center), Edward Zhou, H. Eric Xu, Jorma J. Palvimo, Lin-Feng Chen,

Byron Kemper and Jongsook Kim Kemper, “A Dysregulated Acetyl/SUMO Switch of FXR Promotes Hepatic Inflammation in Obesity”,

, 8, 460-469, (2014).

The

EMBO Journal

46257. Qiao Jing Lew, Kai Ling Chu, Yi Ling Chia, Benjamin Soo, Jia Pei Ho, Chew Har Ng, Hui Si Kwok, CHENG-MING CHIANG, Grant I-1805,

(The University of Texas Southwestern Medical Center), Yao Chang and Sheng-Hao Chao, “GCN5 Inhibits XBP-1S-Mediated Transcription by

Antagonizing PCAF Action”,

, 34, 184-199, (2015).

Oncotarget

46258. Chuan Hong, Maija K. Pietila, Caroline J. Fu, Michael F. Schmid, Dennis H. Bamford and WAH CHIU, Grant Q-1242, (Baylor College of

Medicine), “Lemon-Shaped Halo Archaeal Virus His1 with Uniform Tail but Variable Capsid Structure”,

, 6, 271-287, (2014).

Proceedings of the National Academy of

Sciences

46259. Albert J. Auguste, Jason T. Kaelber, Eric B. Fokam, Hilda Guzman, Christine V.F. Carrington, Jesse H. Erasmus, Basile Kamgang, Vsevolod L.

Popov, Joanita Jakana, Xiangan Liu, Thomas G. Wood, Steven G. Widen, Nikos Vasilakis, Robert B. Tesh, WAH CHIU, Grant Q-1242, (Baylor

, 112, 2449-2454, (2015).

137

College of Medicine) and Scott C. Weaver, “A Newly Isolated Reovirus Has the Simplest Genomic and Structural Organization of Any Reovirus”,

Journal of Virology

46260. Zhao Wang, Corey F. Hryc, Benjamin Bammes, Pavel V. Afonine, Joanita Jakana, Dong-Hua Chen, Xiangan Liu, Matthew L. Baker, Cheng Kao,

Steven J. Ludtke, Michael F. Schmid, Paul D. Adams and WAH CHIU, Grant Q-1242, (Baylor College of Medicine), “An Atomic Model of

Brome Mosaic Virus Using Direct Electron Detection and Real-Space Optimization”,

, 89, 676-687, (2015).


46261. Wei Dai, Caroline Fu, Htet A. Khant, Steven J. Ludtke, Michael F. Schmid and WAH CHIU, Grant Q-1242, (Baylor College of Medicine),

“Zernike Phase-Contrast Electron Cryotomography Applied to Marine Cyanobacteria Infected with Cyanophages”,

, 5, 5808(1-12), (2014).

Nature Protocols

46262. Preeti Gipson, Matthew L. Baker, Desislava Raytcheva, Cameron Haase-Pettingell, Jacqueline Piret, Jonathan A. King and WAH CHIU, Grant Q-

1242, (Baylor College of Medicine), “Protruding Knob-Like Proteins Violate Local Symmetries in an Icosahedral Marine Virus”,

, 9, 2630-2642,

(2014).

Nature

Communications

46263. Chuan Hong, Hanna M. Oksanen, Xiangan Liu, Joanita Jakana, Dennis H. Bamford and WAH CHIU, Grant Q-1242, (Baylor College of

Medicine), “A Structural Model of the Genome Packaging Process in a Membrane-Containing Double Stranded DNA Virus”,

, 5, 4278(1-10), (2014),

PLoS Biology

46264. Yusong R. Guo, Corey F. Hryc, Joanita Jakana, Hongbing Jiang, David Wang, WAH CHIU, Grant Q-1242, (Baylor College of Medicine) and

Weiwei Zhong, “Cyrstal Structure of a Nematode-Infecting Virus”,

, 12,

e1002024(1-14), (2014).

Proceedings of the National Academy of Sciences

46265. Ho Yee Joyce Fung, YUH MIN CHOOK, Grant I-1532, (The University of Texas Southwestern Medical Center), “Atomic Basis of CRM1-Cargo

Recognition, Release and Inhibition”,

, 111, 12781-12786, (2014).

Seminars in Cancer Biology

46266. Cyril Bernis, Beth Swift-Taylor, Matthew Nord, Sarah Carmona, YUH MIN CHOOK, Grant I-1532, (The University of Texas Southwestern

Medical Center) and Douglass J. Forbes, “Transportin Acts to Regulate Mitotic Assembly Events by Target Binding Rather than Ran

Sequestration”,

, 27, 52-61, (2014).

Molecular Biology of the Cell

46267. Darui Xu, Kara Marquis, Jimin Pei, Szu-Chin Fu, Tolga Cağatay, Nick V. Grishin and YUH MIN CHOOK, Grant I-1532, (The University of

Texas Southwestern Medical Center), “LocNES: A Computational Tool for Locating Classical NESs in CRM1 Cargo Proteins”,

, 25, 992-1009, (2014).

Bioinformatics

46268. Michael Soniat and YUH MIN CHOOK, Grant I-1532, (The University of Texas Southwestern Medical Center), “Nuclear Localization Signals

for Four Distinct Karyopherin-β Nuclear Import Systems”,

,

31, 1357-1365, (2015).

Biochemical Journal

46269. Kevin J. Gagnon, Simon J. Teat, Zachary J. Beal, Alyssa M. Embry, Megan E. Strayer and ABRAHAM CLEARFIELD, Grant A-0673, (Texas

A&M University), “Isoreticular Investigation into the Formation of Four New Zinc Alkylbisphosphonate Families”,

, 468, 353-362, (2015).


46270. Rita Silbernagel, Agustín Díaz, Eric Steffensmeier, ABRAHAM CLEARFIELD, Grant A-0673, (Texas A&M University) and Janet Bluemel,

“Wilkinson-Type Hydrogenation Catalysts Immobilized on Zirconium Phosphate Nanoplatelets”,

,

14, 3612-3622, (2014).

Journal of Molecular Catalysis A: Chemical

46271. Aurélie U. Ortiz, Anne Boutin, Kevin J. Gagnon, ABRAHAM CLEARFIELD, Grant A-0673, (Texas A&M University) and François-Xavier

Coudert, “Remarkable Pressure Responses of Metal−Organic Frameworks: Proton Transfer and Linker Coiling in Zinc Alkyl Gates”,

,

394, 217-223, (2014).

Journal of the

American Chemical Society

46272. Huaping Xiao, Wei Dai, Yuwei Kan, ABRAHAM CLEARFIELD, Grant A-0673, (Texas A&M University) and Hong Liang, “Amine-

Intercalated α-Zirconium Phosphates as Lubricant Additives”,

, 136, 11540-11545, (2014).

Applied Surface Science

46273. Tiffany L. Kinnibrugh, Vladimir I. Bakhmutov and ABRAHAM CLEARFIELD, Grant A-0673, (Texas A&M University), “Reversible

Dehydration Behavior Reveals Coordinatively Unsaturated Metal Sites in Microporous Aluminum Phosphonates”,

, 329, 384-389, (2015).


46274. Jordane Preto and CECILIA CLEMENTI, Grant C-1570, (Rice University), “Fast Recovery of Free Energy Landscapes via Diffusion-Map-

Directed Molecular Dynamics”,

, 14,

4976-4984, (2014).


46275. Mary A. Rohrdanz, Wenwei Zheng, Bradley Lambeth, Jocelyne Vreede and CECILIA CLEMENTI, Grant C-1570, (Rice University),

“Multiscale Approach to the Determination of the Photoactive Yellow Protein Signaling State Ensemble”,

, 16, 19181-19191, (2014).

PLoS Computational Biology, 10,

e1003797(1-10), (2014).

138

46276. Pierre-André Cazade, Wenwei Zheng, Diego Prada-Garcia, Ganna Berezovska, Francesco Rao, CECILIA CLEMENTI, Grant C-1570, (Rice

University) and Markus Meuwly, “A Comparative Analysis of Clustering Algorithms: O2 Migration in Truncated Hemoglobin I from Transition

Networks”, The Journal of Chemical Physics

46277. Marcelo Boareto, Mohit Kumar Jolly, Mingyang Lu, José N. Onuchic, CECILIA CLEMENTI, Grant C-1570, (Rice University) and Eshel Ben-

Jacob, “Jagged−Delta Asymmetry in Notch Signaling Can Give Rise to a Sender/Receiver Hybrid Phenotype”,

, 142, 025103(1-15), (2015).

Proceedings of the National

Academy of Sciences

46278. Mohit Kumar Jolly, Marcelo Boareto, Mingyang Lu, José N. Onuchic, CECILIA CLEMENTI, Grant C-1570, (Rice University) and Eshel Ben-

Jacob, “Operating Principles of Notch-Delta-Jagged Module of Cell-Cell Communication”,

, 112, E402-E409, (2015).

New Journal of Physics

46279. Mengjia Wang, Philip S. Hartman, Armando Loni, Leigh T. Canham, Nelli Bodiford and JEFFERY L. COFFER, Grant P-1212, (Texas Christian

University), “Influence of Surface Chemistry on the Release of an Antibacterial Drug from Nanostructured Porous Silicon”,

, 17, 055021(1-17), (2015)

Langmuir

46280. Petra Granitzer, Klemens Rumpf, Roberto Gonzalez, JEFFERY L. COFFER, Grant P-1212, (Texas Christian University) and Michael Reissner,

“Magnetic Properties of Superparamagnetic Nanoparticles Loaded into Silicon Nanotubes”,

, 31, 6179-

6185, (2015).

Nanoscale Research Letters

46281. Sarah H. Stubbs and NICHOLAS K. CONRAD, Grant I-1732, (The University of Texas Southwestern Medical Center), “Depletion of REF/Aly

Alters Gene Expression and Reduces RNA Polymerase II Occupancy”,

, 9, 413(1-5), (2014).

Nucleic Acids Research

46282. Steven W. Sowa, Jorge Vazquez-Anderson, Chelsea A. Clark, Ricardo De La Peña, Kaitlin Dunn, Emily K. Fung, Mark J. Khoury and LYDIA M.

CONTRERAS, Grant F-1756, (The University of Texas at Austin), “Exploiting Post-Transcriptional Regulation to Probe RNA Structures In Vivo

via Fluorescence”,

, 43, 504-519, (2015).


46283. Grant Gelderman, Anausha Sivakumar, Sarah Lipp and LYDIA M. CONTRERAS, Grant F-1756, (The University of Texas at Austin),

“Adaptation of Tri-Molecular Fluorescence Complementation Allows Assaying of Regulatory Csr RNA-Protein Interactions in Bacteria”,

, DOI: 10.1093/nar/gku1191, (2014).

Biotechnology and Bioengineering

46284. Kevin C. Baldridge, Jose Zavala, Jason Surratt, Kenneth G. Sexton and LYDIA M. CONTRERAS, Grant F-1756, (The University of Texas at

Austin), “Cellular RNA is Chemically Modified by Exposure to Air Pollution Mixtures”,

, 112, 365-375, (2015).

Inhalation Toxicology

46285. Chen-Hsun Tsai, Rick Liao, Brendan Chou and LYDIA M. CONTRERAS, Grant F-1756, (The University of Texas at Austin), “Transcriptional

Analysis of Deinococcus radiodurans Reveals Novel Small RNAs That Are Differentially Expressed Under Ionizing Radiation”,

, 27, 74-82, (2015).

Applied and

Environmental Microbiology

46286. Chen-Hsun Tsai, Rick Liao, Brendan Chou, Michael Palumbo and LYDIA M. CONTRERAS, Grant F-1756, (The University of Texas at Austin),

“Genome-Wide Analyses in Bacteria Show Small-RNA Enrichment for Long and Conserved Intergenic Regions”,

, 81, 1754-1764, (2015).

Journal of Bacteriology

46287. Keith T. Gagnon, Liande Li, Bethany A. Janowski and DAVID R. COREY, Grant I-1244, (The University of Texas Southwestern Medical

Center), “Analysis of Nuclear RNA Interference in Human Cells by Subcellular Fractionation and Argonaute Loading”,

, 197, 40-

50, (2015).

Nature Protocols

46288. Jiaxin Hu, Jing Liu, K. Jayaprakash Narayanannair, Jeremy G. Lackey, Satya Kuchimanchi, Kallanthottathil G. Rajeev, Muthiah Manoharan, Eric

E. Swayze, Walt F. Lima, Thazha P. Prakash, Qin Xiang, Carlos Martinez and DAVID R. COREY, Grant I-1244, (The University of Texas

Southwestern Medical Center), “Allele-Selective Inhibition of Mutant Atrophin-1 Expression by Duplex and Single-Stranded RNAs”,

, 9, 2045-

2060, (2014).

Biochemistry

46289. Scott T. Younger and DAVID R. COREY, Grant I-1244, (The University of Texas Southwestern Medical Center), “Identification and Validation

of miRNA Target Sites Within Nontraditional miRNA Targets”,

, 53, 4510-4518, (2014).

Methods in Molecular Biology

46290. Jing Liu, Jiaxin Hu, Jessica A. Hicks, Thazha P. Prakash and DAVID R. COREY, Grant I-1244, (The University of Texas Southwestern Medical

Center), “Modulation of Splicing by Single-Stranded Silencing RNAs”,

, 1206, 53-67, (2015).

Nucleic Acid Therapeutics

46291. Tao Wang, Guanghua Xiao, Yongjun Chu, Michael Q. Zhang, DAVID R. COREY, Grant I-1244, (The University of Texas Southwestern

Medical Center) and Yang Xie, “Design and Bioinformatics Analysis of Genome-Wide CLIP Experiments”,

, 25, 113-120, (2015).


46292. Yongjun Chu, Tao Wang, David Dodd, Yang Xie, Bethany A. Janowski and DAVID R. COREY, Grant I-1244, (The University of Texas

Southwestern Medical Center), “Intramolecular Circularization Increases Efficiency of RNA Sequencing and Enables CLIP-Seq of Nuclear RNA

from Human Cells”,

, 43, 5263-

5274, (2015).

Nucleic Acids Research, 43, e75(1-13), (2015).

139

46293. Xingye Lu, David W. Tam, Chenglin Zhang, Huiqian Luo, Meng Wang, Rui Zhang, Leland W. Harriger, T. Keller, B. Keimer, L.-P. Regnault,

Thomas A. Maier and PENGCHENG DAI, Grant C-1839, (Rice University), “Short-Range Cluster Spin Glass Near Optimal Superconductivity

in BaFe2−xNixAs2”, Physical Review B

46294. Xingye Lu, J. T. Park, Rui Zhang, Huiqian Luo, Andriy H. Nevidomskyy, Qimiao Si and PENGCHENG DAI, Grant C-1839, (Rice University),

“Nematic Spin Correlations in the Tetragonal State of Uniaxial-Strained BaFe2−xNixAs2”,

, 90, 024509(1-6), (2014).

Science

46295. Rui Zhang, Dongliang Gong, Xingye Lu, Shiliang Li, PENGCHENG DAI, Grant C-1839, (Rice University) and Huiqian Luo, “The Effect of Cr

Impurity to Superconductivity in Electron-Doped BaFe2−xNixAs2”,

, 345, 657-660, (2014).

Superconductor Science and Technology

46296. Meng Wang, Wei Tian, P. Valdivia, Songxue Chi, E. Bourret-Courchesne, PENGCHENG DAI, Grant C-1839, (Rice University) and R. J.

Birgeneau, “Two Spatially Seperated Phases in Semiconducting Rb0.8Fe1.5S2”,

, 27, 115003(1-7), (2014).

Physical Review B

46297. Chenglin Zhang, Yu Song, L.-P. Regnault, Yixi Su, M. Enderle, J. Kulda, Guotai Tan, Zachary C. Sims, Takeshi Egami, Qimiao Si and

PENGCHENG DAI, Grant C-1839, (Rice University), “Anistropic Neutron Spin Resonance in Underdoped Superconducting NaFe1−xCoxAs”,

, 90, 125148(1-7), (2014).

Physical Review B

46298. Mahmoud Abdel-Hafiez, Yuanyuan Zhang, Zheng He, Jun Zhao, Christoph Bergmann, Cornelius Krellner, Chun-Gang Duan, Xingye Lu, Huiqian

Luo, PENGCHENG DAI, Grant C-1839, (Rice University) and Xiao-Jia Chen, “Nodeless Superconductivity in the Presence of Spin-Density

Wave in Pnictide Superconductors: The Case of BaFe2−xNixAs2”,

, 90, 140502(R)(1-5), (2014).

Physical Review B

46299. Justin S. Chen, Jaikui K. Wang, Scott V. Carr, Sven C. Vogel, Olivier Gourdon, PENGCHENG DAI, Grant C-1839, (Rice University) and E.

Morosan, “Chemical Tuning of Electrical Transport in Ti1-xPtxSe2-y”,

, 91, 024510(1-10), (2015).

Physical Review B

46300. Rui Zhang, Dongliang Gong, Xingye Lu, Shiliang Li, Mark Laver, Christof Niedermayer, Sergey Danilkin, Guochu Deng, PENGCHENG DAI,

Grant C-1839, (Rice University) and Huiquan Luo, “Doping Evolution of Antiferromagnetism and Transport Properties in Nonsuperconducting

BaFe2-2xNixCrxAs2”,

, 91, 045125(1-7), (2015).

Physical Review B

46301. Chenglin Zhang, J. T. Park, Xingye Lu, Rong Yu, Yu Li, Wenliang Zhang, Yang Zhao, J. W. Lynn, Qimiao Si and PENGCHENG DAI, Grant C-

1839, (Rice University), “Neutron Spin Resonance as a Probe of Superconducting Gap Anisotropy in Partially Detwinned Electron Underdoped

NaFe0.985Co0.015As”,

, 91, 094506(1-10), (2015).

Physical Review B

46302. Ding Hu, Xingye Lu, Wenliang Zhang, Huiqian Luo, Shiliang Li, Peipei Wang, Genfu Chen, Fei Han, Shree R. Banjara, A. Sapkota, A. Kreyssig,

A. I. Goldman, Z. Yamani, Christof Niedermayer, Markos Skoulatos, Robert Georgii, T. Keller, Pengshuai Wang, Weiqiang Yu and

PENGCHENG DAI, Grant C-1839, (Rice University), “Structural and Magnetic Phase Transitions Near Optimal Superconductivity in

BaFe2(As1−xPx)2”,

, 91, 104520(1-5), (2015).


46303. Mangalika Warthaka, Charles H. Adelmann, Tamer S. Kaoud, Ramakrishna Edupuganti, Chunli Yan, William H. Johnson, Jr., Scarlett Ferguson,

Clint D. Tavares, Lindy J. Pence, Eric V. Anslyn, Pengyu Ren, Kenneth Y. Tsai and KEVIN N. DALBY, Grant F-1390, (The University of Texas

at Austin), “Quantification of a Pharmacodynamic ERK End Point in Melanoma Cell Lysates: Toward Personalized Precision Medicine”,

, 114, 157002(1-5), (2015).

ACS

Medicinal Chemistry Letters

46304. Qiantao Wang, Ramakrishna Edupuganti, Clint D.J. Tavares, KEVIN N. DALBY, Grant F-1390, (The University of Texas at Austin) and Pengyu

Ren, “Using Docking and Alchemical Free Energy Approach to Determine the Binding Mechanism of eEF2K Inhibitors and Prioritizing the

Compound Synthesis”,

, 6, 47-52, (2015).

Frontiers in Molecular Biosciences

46305. Hyun Hwa Jo, Ramakrishna Edupuganti, Lei You, KEVIN N. DALBY, Grant F-1390, (The University of Texas at Austin) and Eric V. Anslyn,

“Mechanistic Studies on Covalent Assemblies of Metal-Mediated Hemi-Aminal Ethers”,

, 2, 9(1-9), (2015).

Chemical Science

46306. Diana Zamora-Olivares, Tamer S. Kaoud, Jiney Jose, Andrew Ellington, KEVIN N. DALBY, Grant F-1390, (The University of Texas at Austin)

and Eric V. Anslyn, “Differential Sensing of MAP Kinases Using SOX-Peptides”,

, 6, 158-164, (2015).


46307. Clint D.J. Tavares, Scarlett B. Ferguson, David H. Giles, Qiantao Wang, Rebecca M. Wellmann, John P. O’Brien, Mangalika Warthaka, Jennifer S.

Brodbelt, Pengyu Ren and KEVIN N. DALBY, Grant F-1390, (The University of Texas at Austin), “The Molecular Mechanism of Eukaryotic

Elongation Factor 2 Kinase Activation”,

, 53, 14064-14068,

(2014).


46308. Mohamed F. Radwan, KEVIN N. DALBY, Grant F-1390, (The University of Texas at Austin) and Tamer S. Kaoud, “Propyphenazone-Based

Analogues as Prodrugs and Selective Cyclooxygenase-2 Inhibitors”,

, 289, 23901-23916, (2014).

ACS Medicinal Chemistry Letters

46309. Xiaojiao Mu, Qiantao Wang, Lee-Ping Wang, Stephen D. Fried, Jean-Philip Piquemal, KEVIN N. DALBY, Grant F-1390, (The University of

Texas at Austin) and Pengyu Ren, “Modeling Organochlorine Compounds and the ϭ-Hole Effect Using a Polarizable Multipole Force Field”,

, 5, 983-988, (2014).

The

Journal of Physical Chemistry B, 118, 6456-6465, (2014).

140

46310. Ramakrishna Edupuganti, Qiantao Wang, Clint D.J. Tavares, Catrina A. Chitjian, James L. Bachman, Pengyu Ren, Eric V. Anslyn and KEVIN N.

DALBY, Grant F-1390, (The University of Texas at Austin), “Synthesis and Biological Evaluation of Pyrido[2,3-d] Pyrimidine-2,4-dione

Derivatives as eEF-2K Inhibitors”, Bioorganic and Medicinal Chemistry

46311. Ashwini K. Devkota, Ramakrishna Edupuganti, Chunli Yan, Yue Shi, Jiney Jose, Qiantao Wang, Tamer S. Kaoud, Eun Jeong Cho, Pengyu Ren

and KEVIN N. DALBY, Grant F-1390, (The University of Texas at Austin), “Reversible Covalent Inhibition of eEF-2K by Carbonitriles”,

, 22, 4910-4916, (2014).

ChemBioChem

46312. DONALD J. DARENSBOURG, Grant A-0923, (Texas A&M University), Wan-Chun Chung, Andrew D. Yeung and Mireya Luna, “Dramatic

Behavioral Differences of the Copolymerization Reactions of 1,4-Cyclohexadiene and 1,3-Cyclohexadiene Oxides with Carbon Dioxide”,

, 15, 2435-2442, (2014).

Macromolecules

46313. DONALD J. DARENSBOURG, Grant A-0923, (Texas A&M University) and Yanyan Wang, “Terpolymerization of Propylene Oxide and Vinyl

Oxides with CO2: Copolymer Cross-Linking and Surface Modification via Thiol-ene Click Chemistry”,

, 48, 1679-1687, (2015).

Polymer Chemistry

46314. DONALD J. DARENSBOURG, Grant A-0923, (Texas A&M University) and A. D. Yeung, “Kinetics of the (salen)Cr(III)- and (salen)Co(III)-

Catalyzed Copolymerization of Epoxides with CO2 and of the Accompanying Degradation Reactions”,

, 6, 1768-1776, (2015).

Polymer Chemistry

46315. DONALD J. DARENSBOURG, Grant A-0923, (Texas A&M University), Wan-Chun Chung, Christopher J. Arp, Fu-Te Tsai and Samuel J.

Kyran, “Copolymerization and Cycloaddition Products Derived from Coupling Reactions of 1,2-Epoxy-4-Cyclohexene and Carbon Dioxide.

Postpolymerization Functionalization via Thiol−Ene Click Reactions”,

, 6, 1103-1117, (2015).

Macromolecules

46316. DONALD J. DARENSBOURG, Grant A-0923, (Texas A&M University) and Wan-Chun Chung, “Availability of Other Aliphatic Polycarbonates

Derived from Geometric Isomers of Butene Oxide and Carbon Dioxide Coupling Reactions”,

, 47, 7347-7353, (2014).

Macromolecules

46317. Randara Pulukkody, Samuel J. Kyran, Michael J. Drummond, Chung-Hung Hsieh, DONALD J. DARENSBOURG, Grant A-0923, (Texas A&M

University) and Marcetta Y. Darensbourg, “Hammett Correlations as Test of Mechanism of CO-Induced Disulfide Elimination from Dinitrosyl Iron

Complexes”,

, 47, 4943-4948, (2014).

Chemical Science

46318. DONALD J. DARENSBOURG, Grant A-0923, (Texas A&M University) and Fu-Te Tsai, “Postpolymerization Functionalization of Copolymers

Produced from Carbon Dioxide and 2-Vinyloxirane: Amphiphilic/Water-Soluble CO2-Based Polycarbonates”,

, 5, 3795-3802, (2014).

Macromolecules

46319. Jason A. Denny and MARCETTA Y. DARENSBOURG, Grant A-0924, (Texas A&M University), “Metallodithiolates as Ligands in

Coordination, Bioinorganic and Organometallic Chemistry”,

, 47, 3806-3813,

(2014).

Chemical Reviews

46320. Ryan D. Bethel, Daneille J. Crouthers, Chung-Hung Hsieh, Jason A. Denny, Michael B. Hall and MARCETTA Y. DARENSBOURG, Grant A-

0924, (Texas A&M University), “Regioselectivity in Ligand Substitution Reactions on Diiron Complexes Governed by Nucleophilic and

Electrophilic Ligand Properties”,

, 115, 5248-5273, (2015).

Inorganic Chemistry

46321. Dehua Zheng, Ning Wang, Mei Wang, Shengda Ding, Chengbing Ma, MARCETTA Y. DARENSBOURG, Grant A-0924, (Texas A&M

University), Michael B. Hall and Licheng Sun, “Intramolecular Iron-Mediated C−H Bond Heterolysis with an Assist of Pendant Base in a [FeFe]-

Hydrogenase Model”,

, 54, 3523-3535, (2015).


46322. Tiffany A. Pinder, Steven K. Montalvo, Chung-Hung Hsieh, Allen M. Lunsford, Ryan D. Bethel, Brad S. Pierce and MARCETTA Y.

DARENSBOURG, Grant A-0924, (Texas A&M University), “Metallodithiolates as Ligands to Dinitrosyl Iron Complexes: Toward the

Understanding of Structures, Equilibria and Spin Coupling”,

, 136, 16817-16823, (2014).

Inorganic Chemistry

46323. Randara Pulukkody, Samuel J. Kyran, Michael J. Drummond, Chung-Hung Hsieh, Donald J. Darensbourg and MARCETTA Y.

DARENSBOURG, Grant A-0924, (Texas A&M University), “Hammett Correlations as Test of Mechanism of CO-Induced Disulfide Elimination

from Dinitrosyl Iron Complexes”,

, 53, 9095-9105, (2014).

Chemical Science

46324. Subal Dey, Atanu Rana, Danielle Crouthers, Biswajit Mondal, Pradip Kumar Das, MARCETTA Y. DARENSBOURG, Grant A-0924, (Texas

A&M University) and Abhishek Dey, “Electrocatalytic O2 Reduction by [Fe-Fe]-Hydrogenase Active Site Models”,

, 5, 3795-3802, (2014).

Journal of the American

Chemical Society

46325. Danielle J. Crouthers, Jason A. Denny, Ryan D. Bethel, David G. Munoz and MARCETTA Y. DARENSBOURG, Grant A-0924, (Texas A&M

University), “Conformational Mobility and Pendent Base Effects on Electrochemistry of Synthetic Analogues of the [FeFe]-Hydrogenase Active

Site”,

, 136, 8847-8850, (2014).

Organometallics

46326. Liene Grigorjeva and OLAFS DAUGULIS, Grant E-1571, (University of Houston), “Cobalt-Catalyzed, Aminoquinoline-Directed C(sp2)−H Bond

Alkenylation by Alkynes”,

, 33, 4747-4755, (2014).


141

46327. Liene Grigorjeva and OLAFS DAUGULIS, Grant E-1571, (University of Houston), “Cobalt-Catalyzed, Aminoquinoline-Directed Coupling of

sp2 C−H Bonds with Alkenes”, Organic Letters

46328. Liene Grigorjeva and OLAFS DAUGULIS, Grant E-1571, (University of Houston), “Cobalt-Catalyzed Direct Carbonylation of Aminoquinoline

Benzamides”,

, 16, 4684-4687, (2014).

Organic Letters

46329. Teng-Hao Chen, Ilya Popov, Watchareeya Kaveevivitchai, Yu-Chun Chuang, Yu-Sheng Chen, OLAFS DAUGULIS, Grant E-1571, (University

of Houston), Allan J. Jacobson and Ognjen Š. Miljanić, “Thermally Robost and Porous Noncovalent Organic Framework with High Affinity for

Fluorocarbons and CFCs”,

, 16, 4688-4690, (2014).


46330. Kate E. Allen, Jesús Campos, OLAFS DAUGULIS, Grant E-1571, (University of Houston) and Maurice Brookhart, “Living Polymerization of

Ethylene and Copolymerization of Ethylene/Methyl Acrylate Using “Sandwich” Diimine Palladium Catalysts”,

, 5, 5131(1-8), (2014).

ACS Catalysis

46331. Zhou Chen, Milad Mesgar, Peter S. White, OLAFS DAUGULIS, Grant E-1571, (University of Houston) and Maurice Brookhart, “Synthesis of

Branched Ultrahigh-Molecular-Weight Polyethylene Using Highly Active Neutral, Single-Component Ni(II) Catalysts”,

, 5, 456-464, (2015).

ACS Catalysis

46332. Ilya Popov, Teng-Hao Chen, Sergey Belyakov, OLAFS DAUGULIS, Grant E-1571, (University of Houston), Steven E. Wheeler and Ognjen Š.

Miljanić, “Macrocycle Embrace: Encapsulation of Fluoroarenes by m-Phenylene Ethynylene Host”,

, 5, 631-636,

(2015).


46333. OLAFS DAUGULIS, Grant E-1571, (University of Houston), James Roane and Ly Dieu Tran, “Bidentate, Monoanionic Auxiliary-Directed

Functionalization of Carbon−Hydrogen Bonds”,

, 21, 2750-

2754, (2015).

Accounts of Chemical Research

46334. Liene Grigorjeva and OLAFS DAUGULIS, Grant E-1571, (University of Houston), “Cobalt-Promoted Dimerization of Aminoquinoline

Benzamides”,

, 48, 1053-1064, (2015).

Organic Letters

46335. Timothy H. Witney, Laurence Carroll, Israt S. Alam, Anil Chandrashekran, Quang-Dé Nguyen, Roberta Sala, Robert Harris, RALPH J.

DEBERARDINIS, Grant I-1733, (The University of Texas Southwestern Medical Center), Roshan Agarwal and Eric O. Aboagye, “A Novel

Radiotracer to Image Glycogen Metabolism in Tumors by Positron Emission Tomography”,

, 17, 1204-1207, (2015).

Cancer Research

46336. Kartik N. Rajagopalan, Robert A. Egnatchik, Maria A. Calvaruso, Ajla T. Wasti, Mahesh S. Padanad, Lindsey K. Boroughs, Bookyung Ko,

Christopher T. Hensley, Melih Acar, Zeping Hu, Lei Jiang, Juan M. Pascual, Pier Paolo Scaglioni and RALPH J. DEBERARDINIS, Grant I-

1733, (The University of Texas Southwestern Medical Center), “Metabolic Plasticity Maintains Proliferation in Pyruvate Dehydrogenase Deficient

Cells”,

, 74, 1319-1328, (2014).

Cancer and Metabolism

46337. Sheng Lou and JEF K. DE BRABANDER, Grant I-1422, (The University of Texas Southwestern Medical Center), “Ligand-Free Copper-

Catalyzed Coupling of α-Amino Acids with N-Boc-2-Iodoanilines for the Synthesis of Enantiopure 3-Substituted Dihydroquinoxalinones”,

, DOI: 10.1186/s40170-015-0134-4, (2015).

Tetrahedron Letters

46338. Xiaohua Li, David Thompson, Brajesh Kumar and GEORGE N. DEMARTINO, Grant I-1500, (The University of Texas Southwestern Medical

Center), “Molecular and Cellular Roles of PI31 (PSMF1) Protein in Regulation of Proteasome Function”,

, 56, 3179-3182, (2015).


46339. Venkata A.K. Adiraju, Muhammed Yousufuddin and H. V. RASIKA DIAS, Grant Y-1289, (The University of Texas at Arlington), “Copper(I),

Silver(I) and Gold(I) Complexes of N-Heterocyclic Carbene-Phosphinidene”,

,

289, 17392-17405, (2014).

Dalton Transactions

46340. Naveen V. Kulkarni, Animesh Das, Naleen B. Jayaratna, Muhammed Yousufuddin and H. V. RASIKA DIAS, Grant Y-1289, (The University of

Texas at Arlington), “Zinc-Mediated Carbene Insertion to C−C1 Bonds of Chloromethanes and Isolable Zinc(II) Isocyanide Adducts”,

, 44, 4449-4454, (2015).

Inorganic

Chemistry

46341. Naleen B. Jayaratna, Champika V. Hettiarachchi, Muhammed Yousufuddin and H. V. RASIKA DIAS, Grant Y-1289, (The University of Texas at

Arlington), “Isolable Arene Sandwiched Copper (I) Pyrazolates”,

, 54, 5151-5153, (2015).

New Journal of Chemistry

46342. Oxana V. Kharissova, H. V. RASIKA DIAS, Grant Y-1289, (The University of Texas at Arlington), Boris I. Kharisov and Jiechao Jiang,

“Preparation of Carbon Nano-Onions by the Low-Temperature Unfolding of MWCNTs via Interaction with Theraphthal”,

, 39, 5092-5095, (2015).

RSC Advances

46343. Eric A. Kumar, David Tsao, Anand Radhakrishnan and MICHAEL R. DIEHL, Grant C-1625, (Rice University), “Building Cells for

Quantitative, Live-Cell Analyses of Collective Motor Protein Functions”,

, 5,

57764-57770, (2015).

Methods in Cell Bioligy

46344. Zhe Dong, Jianchun Wang and GUANGBIN DONG, Grant F-1781, (The University of Texas at Austin), “Simple Amine-Directed Meta-Selective

C−H Arylation via Pd/Norbornene Catalysis”,

, 128, 69-82, (2015).

Journal of the American Chemical Society, 137, 5887-5890, (2015).

142

46345. Zhongxing Huang, Hee Nam Lim, Fanyang Mo, Michael C. Young and GUANGBIN DONG, Grant F-1781, (The University of Texas at Austin),

“Transition Metal-Catalyzed Ketone-Directed or Mediated C−H Functionalization”, Chemical Society Reviewss

46346. Gang Lu, Cheng Fang, Tao Xu, GUANGBIN DONG, Grant F-1781, (The University of Texas at Austin) and Peng Liu, “Computational Study of

Rh-Catalyzed Carboacylation of Olefins: Ligand-Promoted Rhodacycle Isomerization Enables Regioselective C−C Bond Functionalization of

Benzocyclobutenones”,

, DOI: 10.1039/c5cs00272a,

(2015).


46347. Zhi Ren, Jonathan E. Schulz and GUANGBIN DONG, Grant F-1781, (The University of Texas at Austin), “Catalytic Ortho-Acetoxylation of

Masked Benzyl Alcohols via an Exo-Directing Mode”,

, 137, 8274-8283, (2015).

Organic Letters

46348. Xuan Zhou, Imran Zafar and GUANGBIN DONG, Grant F-1781, (The University of Texas at Austin), “Catalytic Intramolecular Decarbonylative

Coupling of 3-Aminocyclobutenones and Alkenes: A Unique Approach to [3.1.0] Bicycles”,

, 17, 2696-2699, (2015).

Tetrahedron

46349. Peng-hao Chen, Joshua Sieber, Chris H. Senanayake and GUANGBIN DONG, Grant F-1781, (The University of Texas at Austin), “Rh-Catalyzed

Reagent-Free Ring Expansion of Cyclobutenones and Benzocyclobutenones”,

, 71, 4478-4483, (2015).

Chemical Science

46350. Zhongxing Huang, Quynh P. Sam and GUANGBIN DONG, Grant F-1781, (The University of Texas at Austin), “Palladium-Catalyzed Direct β-

Arylation of Ketones with Diaryliodonium Salts: A Stoichiometric Heavy Metal-Free and User-Friendly Approach”,

, DOI: 10.1039/c5sc01875g, (2015).

Chemical Science

46351. Alpay Dermenci, Rachel E. Whittaker, Yang Gao, Faben A. Cruz, Zhi-Xiang Yu and GUANGBIN DONG, Grant F-1781, (The University of

Texas at Austin), “Rh-Catalyzed Decarbonylation of Conjugated Ynones via Carbon−Alkyne Bond Activation: Reaction Scope and Mechanistic

Exploration via DFT Calculations”,

, DOI:

10.1039/c5sc01636c, (2015).

Chemical Science

46352. Rong Zeng and GUANGBIN DONG, Grant F-1781, (The University of Texas at Austin), “Rh-Catalyzed Decarbonylative Coupling with Alkynes

via C−C Activation of Isatins”,

, 6, 3201-3210, (2015).


46353. Tao Xu and GUANGBIN DONG, Grant F-1781, (The University of Texas at Austin), “Coupling of Sterically Hindered Trisubstituted Olefins and

Benzocyclobutenones by C−C Activation: Total Synthesis and Structural Revision of Cycloinumakiol”,

, 137, 1408-1411, (2015).


46354. Yu Zhao, Yu Ding, Jie Song, Gang Li, GUANGBIN DONG, Grant F-1781, (The University of Texas at Austin), John B. Goodenough and

Guihua Yu, “Sustainable Electrical Energy Storage Through the Ferrocene/Ferrocenium Redox Reaction in Aprotic Electrolyte”,

,

53, 10733-10736, (2014).

Angewandte

Chemie International Edition

46355. Zhongxing Huang and GUANGBIN DONG, Grant F-1781, (The University of Texas at Austin), “Catalytic C−C Bond Forming Transformations

via Direct β-C−H Functionalization of Carbonyl Compounds”,

, 53, 11036-11040, (2014).

Tetrahedron Letters

46356. Hai-En Tsai, Xiaoming Wang, Joseph M. Shaw, Zhengyan Li, Alexey V. Arefiev, Xi Zhang, Rafal Zgadzaj, Watson Henderson, V. Khudik, G.

Shvets and MICHAEL C. DOWNER, Grant F-1038, (The University of Texas at Austin), “Compact Tunable Compton X-Ray Source from

Laser-Plasma Accelerator and Plasma Mirror”,

, 55, 5869-5889, (2014).

Physics of Plasmas

46357. Xiaoxue Liu, Yuying Zhu, Lingjie Du, Changli Yang, Li Lu, Loren Pfeiffer, Kenneth West and RUI-RUI DU, Grant C-1682, (Rice University),

“2kF-Selected Conductance Oscillations of High-Mobility Two-Dimensional Electron Gas in Corbino Devices”,

, 22, 023106(1-9), (2015).

Applied Physics Letters

46358. Xing-Jun Wu, Ting-Xin Li, Chi Zhang and RUI-RUI DU, Grant C-1682, (Rice University), “Landau Level Crossing in a Spin-Orbit Coupled

Two-Dimentional Electron Gas”,

, 105,

182110(1-4), (2014).


46359. Charles Browning, Joshua M. Hudson, Eric W. Reinheimer, Fang-Ling Kuo, Roy N. McDougald, Jr., Hassan Rabaâ, Hongjun Pan, John Bacsa,

Xiaoping Wang, KIM R. DUNBAR, Grant A-1449, (Texas A&M University), Nigel D. Shepherd and Mohammad A. Omary, “Synthesis,

Spectroscopic Properties and Photoconductivity of Black Absorbers Consisting of Pt(Bipyridine)(Dithiolate) Charge Transfer Complexes in the

Presence and Absence of Nitrofluorenone Acceptors”,

, 106, 012106(1-4), (2015).

Journal of the American Chemcial Society

46360. Zhanyong Li, Amanda David, Byran A. Albani, Jean-Philippe Pellois, Claudia Turro and KIM R. DUNBAR, Grant A-1449, (Texas A&M

University), “Optimizing the Electronic Properties of Photoactive Anticancer Oxypyridine-Bridged Dirhodium(II,II) Complexes”,

, 136, 16185-16200, (2014).

Journal of the


46361. C. H. Wang, M. Kelley, S. Buathong and F. BARRY DUNNING, Grant C-0734, (Rice University), “Dynamics of Heavy-Rydberg Ion-Pair

Formation in K(14p,20p)-SF6, CCI4 Collisions”,

, 136, 17058-17070, (2014).


46362. S. Ye, X. Zhang, F. BARRY DUNNING, Grant C-0734, (Rice University), S. Yoshida, M. Hiller and J. Burgdörfer, “Efficient Three-Photon

Excitation of Quasi-One-Dimensional Strontium Rydberg Atoms with n ~ 300”,

, 140, 234306(1-8), (2014).

Physical Review A, 90, 013401(1-9), (2014).

143

46363. S. Buathong, M. Kelley, C. H. Wang and F. BARRY DUNNING, Grant C-0734, (Rice University), “Probing Dissociative Electron Attachment

Through Formation of Heavy-Rydberg Ion Pair States in Rydberg Atom Collisions”, Chemical Physics Letters

46364. Alfredo E. Cardenas and RON ELBER, Grant F-1783, (The University of Texas at Austin), “Modeling Kinetics and Equilibrium of Membranes

with Fields: Milestoning Analysis and Implication to Permeation”,

, 618, 153-161, (2015).


46365. Mauro L. Mugnai and RON ELBER, Grant F-1783, (The University of Texas at Austin), “Extracting the Diffusion Tensor from Molecular

Dynamics Simulation with Milestoning”,

, 141, 054101(1-13), (2014).


46366. Michele Di Pierro, Mauro L. Mugnai and RON ELBER, Grant F-1783, (The University of Texas at Austin), “Optimizing Potentials for a Liquid

Mixture: A New Force Field for a Tert-Butanol and Water Solution”,

, 142, 014105(1-18), (2015).


46367. Mauro L. Mugnai, Yue Shi, Adrian T. Keatinge-Clay and RON ELBER, Grant F-1783, (The University of Texas at Austin), “Molecular

Dynamics Studies of Modular Polyketide Synthase Ketoreductase Stereospecificity”,

, 119, 836-849, (2015).

Biochemistry

46368. Juan M. Bello-Rivas and RON ELBER, Grant F-1783, (The University of Texas at Austin), “Exact Milestoning”,

, 54, 2346-2359, (2015).

The Journal of Chemical

Physics

46369. Alfredo E. Cardenas, Rebika Shrestha, Lauren J. Webb and RON ELBER, Grant F-1783, (The University of Texas at Austin), “Membrane

Permeation of a Peptide: It is Better to be Positive”,

, 142, 094102(1-19), (2015).


46370. Sanchita Bhadra and ANDREW D. ELLINGTON, Grant F-1654, (The University of Texas at Austin), “A Spinach Molecular Beacon Triggered

by Strand Displacement”,

, 119, 6412-6420, (2015).

RNA

46371. Wei-Cheng Lu, Matthew Levy, Rodney Kincaid and ANDREW D. ELLINGTON, Grant F-1654, (The University of Texas at Austin), “Directed

Evolution of the Substrate Specificity of Biotin Ligase”,

, 20, 1183-1194, (2014).

Biotechnology and Bioengineering

46372. Yan Du, Byung Joon Lim, Bingling Li, Yu Sherry Jiang, Jonathan L. Sessler and ANDREW D. ELLINGTON, Grant F-1654, (The University of

Texas at Austin), “Reagentless, Ratiometric Electrochemcial DNA Sensors with Improved Robustness and Reproducibility”,

, 111, 1071-1081, (2014).


46373. Sanchita Bhadra and ANDREW D. ELLINGTON, Grant F-1654, (The University of Texas at Austin), “Design, Synthesis and Application of

Spinach Molecular Beacons Triggered by Strand Displacement”,

,

86, 8010-8016, (2014).

Methods in Enzymology

46374. Sanchita Bhadra, Yu Sherry Jiang, Mia R. Kumar, Reed F. Johnson, Lisa E. Hensley and ANDREW D. ELLINGTON, Grant F-1654, (The

University of Texas at Austin), “Real-Time Sequence-Validated Loop-Mediated Isothermal Amplification Assays for Detection of Middle East

Respiratory Syndrome Coronavirus (MERS-CoV)”,

, 550, 215-249, (2014).

PLoS One

46375. Peter J. Enyeart, Zachary B. Simpson and ANDREW D. ELLINGTON, Grant F-1654, (The University of Texas at Austin), “A Microbial Model

of Economic Trading and Comparative Advantage”,

, 10, e0123126(1-18), (2015).

Journal of Theoretical Biology

46376. Peter B. Allen, Xi Chen, Zack B. Simpson and ANDREW D. ELLINGTON, Grant F-1654, (The University of Texas at Austin), “Modeling

Scalable Pattern Generation in DNA Reaction Networks”,

, 364, 326-343, (2015).

Natural Computing

46377. Peter B. Allen, Zin Khaing, Christine E. Schmidt and ANDREW D. ELLINGTON, Grant F-1654, (The University of Texas at Austin), “3D

Printing with Nucleic Acid Adhesives”,

, 13, 583-595, (2014).

ACS Biomaterials Science and Engineering

46378. Brandon J. DeKosky, Takaaki Kojima, Alexa Rodin, Wissam Charab, Gregory C. Ippolito, ANDREW D. ELLINGTON, Grant F-1654, (The

University of Texas at Austin) and George Georgiou, “In-Depth Determination and Analysis of the Human Paired Heavy- and Light-Chain

Antibody Repertoire”,

, 1, 19-26, (2015).

Nature Medicine

46379. Amrita Singh-Blom, Randall A. Hughes and ANDREW D. ELLINGTON, Grant F-1654, (The University of Texas at Austin), “An Amino Acid

Depleted Cell-Free Protein Synthesis System for the Incorporation of Non-Canonical Amino Acid Analogs into Proteins”,

, 21, 86-91, (2015).

Journal of

Biotechnology

46380. Dustin W. Janes, Takejiro Inoue, Bradley D. McCoy, Ishita Madan, Paul F. Nealey, C. Grant Willson and CHRISTOPHER J. ELLISON, Grant

F-1709, (The University of Texas at Austin), “Photochemical Reactions for Replicating and Aligning Block Copolymer Thin Film Patterns”,

, 178, 12-22, (2014).

Journal of Photopolymer Science and Technology

46381. Kadhiravan Shanmuganathan, Steven M. Elliot, Austin P. Lane and CHRISTOPHER J. ELLISON, Grant F-1709, (The University of Texas at

Austin), “Highly Stretchable Thermoset Fibers and Nonwovens Using Thiol−ene Photopolymerization”,

, 27, 435-440, (2014).

ACS APL Materials and Interfaces

46382. Michael J. Maher, Christopher M. Bates, Gregory Blachut, Matthew C. Carlson, Jeffrey L. Self, Dustin W. Janes, William J. Durand, Austin P.

Lane, CHRISTOPHER J. ELLISON, Grant F-1709, (The University of Texas at Austin) and C. Grant Willson, “Photopatternable Interfaces for

Block Copolymer Lithography”,

, 6,

14259-14265, (2014).

ACS Macro Letters, 3, 824-828, (2014).

144

46383. Talha A. Arshad, Chae Bin Kim, Nathan A. Prisco, Joshua M. Katzenstein, Dustin W. Janes, Roger T. Bonnecaze and CHRISTOPHER J.

ELLISON, Grant F-1709, (The University of Texas at Austin), “Precision Marangoni-Driven Patterning”, Soft Matter

46384. Julia D. Cushen, Kadhiravan Shanmuganathan, Dustin W. Janes, C. Grant Willson and CHRISTOPHER J. ELLISON, Grant F-1709, (The

University of Texas at Austin), “Synthesis of Amphiphilic Naturally-Derived Oligosaccharide-block-Wax Oligomers and Their Self-Assembly”,

, 10, 8043-8050, (2014).

ACS Macro Letters

46385. Zhenpeng Li, Zheng Zhou, Shannon R. Armstrong, Eric Baer, Donald R. Paul and CHRISTOPHER J. ELLISON, Grant F-1709, (The

University of Texas at Austin), “Multilayer Coextrusion of Rheologically Modified Main Chain Liquid Crystalline Polymers and Resulting

Orientational Order”,

, 3, 839-844, (2014).

Polymer

46386. Yichen Fang, Matthew Herbert, David A. Schiraldi and CHRISTOPHER J. ELLISON, Grant F-1709, (The University of Texas at Austin), “Tin

Fluorophosphate Nonwovens by Melt State Centrifugal Forcespinning”,

, 55, 4966-4975, (2014).

Journal of Materials Science

46387. Joshua M. Katzenstein, Chae Bin Kim, Nathan A. Prisco, Reika Katsumata, Zhenpeng Li, Dustin W. Janes, Gregory Blachut and CHRISTOPHER

J. ELLISON, Grant F-1709, (The University of Texas at Austin), “A Photochemical Approach to Directing Flow and Stabilizing Topography in

Polymer Films”,

, 49, 8252-8260, (2014).

Macromolecules

46388. Chae Bin Kim, Dustin W. Janes, Dana L. McGuffin and CHRISTOPHER J. ELLISON, Grant F-1709, (The University of Texas at Austin),

“Surface Energy Gradient Driven Convection for Generating Nanoscale and Microscale Patterned Polymer Films Using Photosensitizers”,

, 47, 6804-6812, (2014).

Journal

of Polymer Science, Part B: Polymer Physics

46389. William J. Durand, Gregory Blachut, Michael J. Maher, Stephen Sirard, Summer Tein, Matthew C. Carlson, Yusuke Asano, Sunshine X. Zhou,

Austin P. Lane, Christopher M. Bates, CHRISTOPHER J. ELLISON, Grant F-1709, (The University of Texas at Austin) and C. Grant Willson,

“Design of High-χ Block Copolymers for Lithography”,

, 52, 1195-1202, (2014).


46390. Michael J. Maher, Charles T. Rettner, Christopher M. Bates, Gregory Blachut, Matthew C. Carlson, William J. Durand, CHRISTOPHER J.

ELLISON, Grant F-1709, (The University of Texas at Austin), Daniel P. Sanders, Joy Y. Cheng and C. Grant Willson, “Directed Self-Assembly

of Silicon-Containing Block Copolymer Thin Films”,

, 53, 344-352, (2015).


46391. Heonjoo Ha, Kadhiravan Shanmuganathan and CHRISTOPHER J. ELLISON, Grant F-1709, (The University of Texas at Austin),

“Mechanically Stable Thermally Crosslinked Poly(acrylic acid)/Reduced Graphene Oxide Aerogels”,

, 7, 3323-3328, (2015).


46392. Julia Cushen, Lei Wan, Gregory Blachut, Michael J. Maher, Thomas R. Albrecht, CHRISTOPHER J. ELLISON, Grant F-1709, (The University

of Texas at Austin), C. Grant Willson and Ricardo Ruiz, “Double-Patterned Sidewall Directed Self-Assembly and Pattern Transfer of Sub-10 nm

PTMSS-b-PMOST”,

, 7, 6220-

6229, (2015).


46393. Takejiro Inoue, Dustin W. Janes, Jiaxing Ren, Hyo Seon Suh, Xuanxuan Chen, CHRISTOPHER J. ELLISON, Grant F-1709, (The University of

Texas at Austin) and Paul F. Nealey, “Molecular Transfer Printing of Block Copolymer Patterns Over Large Areas with Conformal Layers”,

, 7, 13476-13483, (2015).

Advanced Materials Interfaces

46394. Tyler Guin, Joon Hee Cho, Fangming Xiang, CHRISTOPHER J. ELLISON, Grant F-1709, (The University of Texas at Austin) and Jaime C.

Grunlan, “Water-Based Melanin Multilayer Thin Films with Broadband UV Absorption”,

, 2, 1500133(1-7), (2015).

ACS Macro Letters

46395. STEFAN K. ESTREICHER, Grant D-1126, (Texas Tech University), T. M. Gibbons and M. B. Bebek, “Thermal Phonons and Defects in

Semiconductors: The Physical Reason Why Defects Reduce Heat Flow, and How to Control It”,

, 4, 335-338, (2015).

Journal of Applied Physics

46396. Jing Ning, Xiaobin Xu, Chao Liu and DONGLEI L. FAN, Grant F-1734, (The University of Texas at Austin), “Three-Dimensional Multilevel

Porous Thin Graphite Nanosuperstructures for Ni(OH)2-Based Energy”,

, 117, 112801(1-6),

(2015).

Journal of Materials Chemistry A

46397. Chao Liu, Kwanoh Kim and DONGLEI L. FAN, Grant F-1734, (The University of Texas at Austin), “Location Deterministic Biosensing from

Quantum-Dot-Nanowire Assemblies”,

, 2, 15768-15773, (2014).


46398. Xiaobin Xu, Kwanoh Kim and DONGLEI L. FAN, Grant F-1734, (The University of Texas at Austin), “Tunable Release of Multiplex

Biochemicals by Plasmonically Active Rotary Nanomotors”,

, 105, 083123(1-5), (2014).

Angewandte Chemie

46399. Kwanoh Kim, Jianhe Guo, Xiaobin Xu and DONGLEI L. FAN, Grant F-1734, (The University of Texas at Austin), “Micromotors with Step-

Motor Characteristics by Controlled Magnetic Interactions among Assembled Components”,

, 127, 2555-2559, (2015).

ACS Nano

46400. Xiaobin Xu, Kwanoh Kim, Chao Liu and DONGLEI L. FAN, Grant F-1734, (The University of Texas at Austin), “Fabrication and Robotization

of Ultrasensitive Plasmonic Nanosensors for Molecule Detection with Raman Scattering”,

, 9, 548-554, (2015).

Sensors, 15, 10422-10451, (2015).

145

46401. Chao Liu, Xiaobin Xu and DONGLEI L. FAN, Grant F-1734, (The University of Texas at Austin), “Electric-Field Enhanced Molecule Detection

in Suspension on Assembled Plasmonic Arrays by Raman Spectroscopy”, Journal of Nanotechnology in Engineering and Medicine

46402. Jianhe Guo, Kwanoh Kim, Kin Wai Lei and DONGLEI L. FAN, Grant F-1734, (The University of Texas at Austin), “Ultra-Durable Rotary

Micromotors Assembled from Nanoentities by Electric Fields”,

, 5, 041005(1-6),

(2014),

Nanoscale

46403. Kin W. Lei, X.-Y. Zhu and DONGLEI L. FAN, Grant F-1734, (The University of Texas at Austin), “Rational Fabrication of Arrays of Plasmonic

Metal–Quantum Dot Sandwiched Nanodisks with Enhanced Förster Resonance Energy Transfer”,

, 7, 11363-11370, (2015).


46404. Kenneth D. Clevenger, Rui Wu, Dali Liu and WALTER L. FAST, Grant F-1572, (The University of Texas at Austin), “n-Alkylboronic Acid

Inhibitors Reveal Determinants of Ligand Specificity in the Quorum-Quenching and Siderophore Biosynthetic Enzyme PvdQ”,

, 119,

16230-16238, (2015).

Biochemistry

46405. Pei W. Thomas, Michael Cammarata, Jennifer S. Brodbelt and WALTER L. FAST, Grant F-1572, (The University of Texas at Austin), “Covalent

Inhibition of New Delhi Metallo-β-Lactamase-1 (NDM-1) by Cefaclor”,

, 53,

6679-6686, (2014).

ChemBioChem

46406. Renzo Arias-Ugarte, Francis S. Wekesa and MICHAEL FINDLATER, Grant D-1807, (Texas Tech University), “Selective Aldol Condensation

or Cyclotrimerization Reactions Catalyzed by FeCl3”,

, 15, 2541-2548, (2014).

Tetrahedron Letters

46407. Aaron D. Robison and ILYA J. FINKELSTEIN, Grant F-1808, (The University of Texas at Austin), “High-Throughput Single-Molecule Studies

of Protein-DNA Interactions”,

, 56, 2406-2411, (2015).

FEBS Letters

46408. John McCracken, Bekir E. Eser, Donald Mannikko, Matthew D. Krzyaniak and PAUL F. FITZPATRICK, Grant AQ-1245, (The Universtiy of

Texas Health Science Center at San Antonio), “HYSCORE Analysis of the Effects of Substrates on Coordination of Water to the Active Site Iron in

Tyrosine Hydroxylase”,

, 588, 3539-3546, (2014).

Biochemistry

46409. D. A. Mayorov, T. A. Werke, M. C. Alfonso, M. E. Bennett and CHARLES M. FOLDEN III, Grant A-1710, (Texas A&M University),

“Production Cross Sections of Elements Near the N = 126 Shell in 48Ca-Induced Reactions with 154Gd, 159Tb, 162Dy and 165Ho Targets”,

, 54, 3759-3771, (2015).

Physical

Review C

46410. MATTHEW S. FOSTER, Grant C-1809, (Rice University), Victor Gurarie, Maxim Dzero and Emil A. Yuzbashyan, “Quenched-Induced Floquet

Topological p-Wave Superfluids”,

, 90, 024602(1-11), (2014).


46411. Hong-Yi Xie, Yang-Zhi Chou and MATTHEW S. FOSTER, Grant C-1809, (Rice University), “Surface Transport Coeffiecients for Three-

Dimensional Topological Superconductors”,

, 113, 076403(1-5), (2014).

Physical Review B

46412. E. A. Yuzbashyan, M. Dzero, V. Gurarie and MATTHEW S. FOSTER, Grant C-1809, (Rice University), “Quantum Quench Phase Diagrams of

an s-Wave BCS-BEC Condensate”,

, 91, 024203(1-23), (2015).

Physical Review A

46413. Robynne K. Neff and DOUG E. FRANTZ, Grant AX-1735, (The University of Texas at San Antonio), “Recent Applications of Chiral Allenes in

Axial-to-Central Chirality Transfer Reactions”,

, 91, 033628(1-43), (2015).

Tetrahedron

46414. James S. Jones, Casey R. Wade and FRANÇOIS P. GABBAÏ, Grant A-1423, (Texas A&M University), “Guilty on Two Counts: Stepwise

Coordination of Two Fluoride Anions to the Antimony Atom of a Noninnocent Stibine Ligand”,

, 71, 7-18, (20154).

Organometallics

46415. Masato Hirai and FRANÇOIS P. GABBAÏ, Grant A-1423, (Texas A&M University), “Squeezing Fluoride Out of Water with a Neutral Bidentate

Antimony(V) Lewis Acid”,

, 34, 2647-2654, (2015).


46416. Martin Fleischmann, James S. Jones, FRANÇOIS P. GABBAÏ, Grant A-1423, (Texas A&M University) and Manfred Scheer, “A Comparative

Study of the Coordination Behavior of Cyclo-P5 and Cyclo-As5 Ligand Complexes Towards the Trinuclear Lewis Acid Complex (Perfluoro-Ortho-

Phenylene)Mercury”,

, 54, 1205-1209, (2015).

Chemical Science

46417. Casey R. Wade and FRANÇOIS P. GABBAÏ, Grant A-1423, (Texas A&M University), “Cyanide and Azide Anion Complexation by a Bidentate

Stibonium-Borane Lewis Acid”,

, 6, 132-139, (2015).

Zeitschrift für Naturforschung

46418. Haifeng Yang, Tzu-Pin Lin and FRANÇOIS P. GABBAÏ, Grant A-1423, (Texas A&M University), “Telluroether to Telluroxide Conversion in

the Coordination Sphere of a Metal: Oxidation-Induced Umpolung of a Te−Au Bond”,

, 69B, 1199-1205, (2014).

Organometallics

46419. Haifeng Yang and FRANÇOIS P. GABBAÏ, Grant A-1423, (Texas A&M University), “Solution and Solid-State Photoreductive Elimination of

Chlorine by Irradiation of a [PtSb]VII Complex”,

, 33, 4368-4373, (2014).


46420. James S. Jones, Casey R. Wade and FRANÇOIS P. GABBAÏ, Grant A-1423, (Texas A&M University), “Redox and Anion Exchange Chemistry

of a Stibine−Nickel Complex: Writing the L, X, Z Ligand Alphabet with a Single Element”,

, 136, 10866-10869, (2014).

Angewandte Chemie International Edition, 53, 8876-

8879, (2014).

146

46421. Victor Pyramitsyn and VENKAT GANESAN, Grant F-1599, (The University of Texas at Austin), “Interplay between Depletion and Electrostatic

Interactions in Polyelectrolyte−Nanoparticle Systems”, Macromolecules

46422. Gunja Pandav and VENKAT GANESAN, Grant F-1599, (The University of Texas at Austin), “Computer Simulations of

Dendrimer−Polyelectrolyte Complexes”,

, 47, 6095-6112, (2014).


46423. Vaidyanathan Sethurama, Bryan H. Nguyen and VENKAT GANESAN, Grant F-1599, (The University of Texas at Austin), “Coarse-Graining in

Simulations of Multicomponent Polymer System”,

, 118, 10297-10310, (2014).


46424. Ahmad K. Omar, Ben Hanson, Ryan T. Haws, Zhongjian Hu, David A. Vanden Bout, Peter J. Rossky and VENKAT GANESAN, Grant F-1599,

(The University of Texas at Austin), “Aggregation Behavior of Rod−Coil−Rod Triblock Copolymers in a Coil -Selective Solvent”,

, 141, 244904(1-11), (2014).

The Journal of

Physical Chemistry B

46425. Dylan Kipp, Olga Wodo, Baskar Ganapathysubramanian and VENKAT GANESAN, Grant F-1599, (The University of Texas at Austin),

“Achieving Bicontinuous Microemulsion Like Morphologies in Organic Photovoltaics”,

, 119, 330-337, (2015).

ACS Macro Letters

46426. Santosh Mogurampelly and VENKAT GANESAN, Grant F-1599, (The University of Texas at Austin), “Effect of Nanoparticles on Ion Transport

in Polymer Electrolytes”,

, 4, 266-270, (2015).

Macromolecules

46427. Yougui Xiang, Sung-Kyun Park and WILLIAM T. GARRARD, Grant I-0823, (The University of Texas Southwestern Medical Center), “A

Major Deletion in theVκ−Jκ Intervening Region Results in Hyperelevated Trans cription of Proximal Vκ Genes and a Severely Restricted

Repertoire”,

, 48, 2773-2786, (2015).

The Journal of Immunology

46428. Alexander Scherer, Tathagata Mukherjee, Frank Hampel and JOHN A. GLADYSZ, Grant A-1656, (Texas A&M University), “Metal-Templated

Hydrogen Bond Donors as “Organocatalysts” for Carbon−Carbon Bond Forming Reactions: Syntheses, Structures and Reactivities o f 2-

Guanidinobenzimidazole Cyclopentadienyl Ruthenium Complexes”,

, 193, 3746-3754, (2014).

Organometallics

46429. Tathagata Mukherjee, Carola Ganzmann, Nattamai Bhuvanesh and JOHN A. GLADYSZ, Grant A-1656, (Texas A&M University), “Syntheses of

Enantiopure Bifunctional 2-Guanidinobenzimidazole Cyclopentadienyl Ruthenium Complexes: Highly Enantioselective Organometallic Hydrogen

Bond Donor Catalysts for Carbon−Carbon Bond Forming Reactions”,

, 33, 6709-6722, (2014).

Organometallics

46430. JOHN A. GLADYSZ, Grant A-1656, (Texas A&M University), Hamid Reza Safaei and Sara Nouri, “An Unexpected Role of Carbon Disulfide:

A New and Efficient Method for the Synthesis of 2-Substituted Benzimidazoles”,

, 33, 6723-6737, (2014).

Helvetica Chimica Acta

46431. Kyle G. Lewis, Subrata K. Ghosh, Nattamai Bhuvanesh and JOHN A. GLADYSZ, Grant A-1656, (Texas A&M University), “Cobalt(III) Werner

Complexes with 1,2-Diphenylethylenediamine Ligands: Readily Available, Inexpensive and Modular Chiral Hydrogen Bond Donor Catalysts for

Enantioselective Organic Synthesis”,

, 97, 1539-1545, (2014).

ACS Central Science

46432. Denis Odokonyero, Ayano Sakai, Yury Patskovsky, Vladimir N. Malashkevich, Alexander A. Fedorov, Jeffrey B. Bonanno, Elena V. Fedorov,

Rafael Toro, Rakhi Agarwal, Chenxi Wang, Nicole D.S. Ozerova, Wen Shan Yew, J. Michael Sauder, Subramanyam Swaminathan, Stephen K.

Burley, Steven C. Almo and MARGARET E. GLASNER, Grant A-1758, (Texas A&M University), “Loss of Quaternary Structure is Assoicated

with Rapid Sequence Divergence in the OSBS Family”,

, 1, 50-56, (2015).


46433. Andrew W. McMillan, Mariana S. Lopez, Mingzhao Zhu, Benjamin C. Morse, In-Cheol Yeo, Jaleesia Amos, Ken Hull, Daniel Romo and

MARGARET E. GLASNER, Grant A-1758, (Texas A&M University), “Role of an Active Site Loop in the Promiscuous Activities of

Amycolatopsis sp. T-1-60 NSAR/OSBS”,

, 111, 8535-8540, (2014).

Biochemistry

46434. Santosh Koirala, Patrick Mears, Martin Sim, IDO GOLDING, Grant Q-1759, (Baylor College of Medicine), Yann R. Chemla, Phillip D. Aldridge

and Christopher V. Rao, “A Nutrient-Tunable Bistable Switch Controls Motility in Salmonella enterica Serovar Typhimurium”,

, 53, 4434-4444, (2014).

mBio

46435. Alasdair J.E. Gordon, Dominik Satory, Mengyu Wang, Jennifer A. Halliday, IDO GOLDING, Grant Q-1759, (Baylor College of Medicine) and

Christophe Herman, “Removal of 8-oxo-GTP by MutT Hydrolase is Not a Major Contributor to Transcriptional Fidelity”,

, 5, e01611-

14(1-11), (2014).


46436. Jingyi Fei, Digvijay Singh, Qiucen Zhang, Seongjin Park, Divya Balasubramanian, IDO GOLDING, Grant Q-1759, (Baylor College of

Medicine), Carin K. Vanderpool and Taekjip Ha, “Determination of in vivo Target Search Kinetics of Regulatory Noncoding RNA”,

,

42, 12015-12026, (2014).

Science

46437. Heng Xu, Leonardo A. Sepúlveda, Lauren Figard, Anna Marie Sokac and IDO GOLDING, Grant Q-1759, (Baylor College of Medicine),

“Combining Protein and mRNA Quantification to Decipher Transcriptional Regulation”,

, 347,

1371-1374, (2015).

Nature Methods

46438. Alexander T. Piala, John M. Humphreys and ELIZABETH J. GOLDSMITH, Grant I-1128, (The University of Texas Southwestern Medical

Center), “MAP Kinase Modules: The Excursion Model and the Steps that Count”,

, DOI: 10.1038/nmeth.3446, (2015).

Biophysical Journal, 107, 2006-2015, (2014).

147

46439. Dan Sun, Yue Shen, Wang Zhang, Ling Yu, Ziqi Yi, Wei Yin, Duo Wang, Yunhui Huang, Jie Wang, Deli Wang and JOHN B. GOODENOUGH,

Grant F-1066, (The University of Texas at Austin), “A Solution-Phase Bifunctional Catalyst for Lithium−Oxygen Batteries”, Journal of the


46440. Sang-Hoon Song, José Antonio Alonso, Jin-Guang Cheng and JOHN B. GOODENOUGH, Grant F-1066, (The University of Texas at Austin),

“Magnetic Phase Transformation Induced by Electrochemical Lithium Intercalation in Li1+xEuTiO4 and Li2+2xEu2Ti3O10 (0<x<1) Compounds”,

, 136, 8941-8946, (2014).

Journal of Solid State Electrochemistry

46441. Yuming Chen, Xiaoyan Li, Kyu-Sung Park, Jianhe Hong, Jie Song, Limin Zhou, Yiu-Wing Mai, Haitao Huang and JOHN B. GOODENOUGH,

Grant F-1066, (The University of Texas at Austin), “Sulfur Encapsulated in Porous Hollow CNTs@CNFs for High-Performance Lithium−Sulfur

Batteries”,

, 18, 2047-2060, (2014).

Journal of Material Chemistry A

46442. Kyusung Park, Joon Hee Cho, Kadhiravan Shanmuganathan, Jie Song Jing Peng, Mallory Gobet, Steven Greenbaum, Christopher J. Ellison and

JOHN B. GOODENOUGH, Grant F-1066, (The University of Texas at Austin), “New Battery Strategies with a Polymer/Al2O3 Separator”,

, 2, 10126-10130, (2014).

Journal of Power Sources

46443. Daiwei Zhang, Yufeng Song, Zhenzhen Du, Long Wang, Yutao Li and JOHN B. GOODENOUGH, Grant F-1066, (The University of Texas at

Austin), “Active LaNi1−xFexO3 Bifunctional Catalysts for Air Cathodes in Alkaline Media”,

, 263, 52-58, (2014).


46444. Jinguang Cheng, K. E. Kweon, S. A. Larregola, Yang Ding, Y. Shirako, L. G. Marshall, Z.-Y. Li, X. Li, António M. dos Santos, M. R. Suchomel,

K. Matsubayashi, Y. Uwatoko, G. S. Hwang, JOHN B. GOODENOUGH, Grant F-1066, (The University of Texas at Austin) and J.-S. Zhou,

“Charge Disproportionation and the Pressure-Induced Insulator−Metal Transition in Cubic Perovskite PbCrO 3”,

, 3, 9421-9426,

(2015).


Academy of Sciences

46445. Asha Gupta, Preetam Singh, Hugo Celio, C. Buddie Mullins and JOHN B. GOODENOUGH, Grant F-1066, (The University of Texas at Austin),

“Conditions for TaIV−TaIV Bonding in Trirutile LixMTa2O6”,

, 112, 1670-1674, (2015).

Inroganic Chemistry

46446. Hongcai Gao, Bingkun Guo, Jie Song, Kyusung Park and JOHN B. GOODENOUGH, Grant F-1066, (The University of Texas at Austin), “A

Composite Gel−Polymer/Glass−Fiber Electrolyte for Sodium-Ion Batteries”,

, 54, 2009-2016, (2015).

Advanced Energy Materials

46447. JOHN B. GOODENOUGH, Grant F-1066, (The University of Texas at Austin) and Jianshi Zhou, “Varied Roles of Pb in Transition-Metal

PbMO3 Perovskites (M = Ti, V, Cr, Mn, Fe, Ni, Ru)”,

, 1402235(1-8), (2015).

Science and Technology of Advanced Materials

46448. Paulina Gonzalez, Viviana C.P. da Costa, Kimberly Hyde, Qiong Wu, Onofrio Annunziata, Josep Rizo, Giridhar Akkaraju and KAYLA N.

GREEN, Grant P-1760, (Texas Christian University), “Bimodal-Hybrid Heterocyclic Amine Targeting Oxidative Pathways and Copper Mis-

Regualtion in Alzheimer’s Disease”,

, 16, 036003(1-11), (2015).

Metallomics

46449. J. Hunter Scarborough, Paulina Gonzalez, Sean Rodich and KAYLA N. GREEN, Grant P-1760, (Texas Christian University), “Synthetic

Methodology for Aysmmetric Ferrocene Derived Bio-Conjugate Systems via Solid Phase Resin-Based Methodology”,

, 6, 2072-2082, (2014).

Journal of Visualized

Experiments

46450. J. Hunter Scarborough, Kara Brusoski, Samantha Brewer, Sean Rodich, Kevin S. Chatley, Trang Nguyen and KAYLA N. GREEN, Grant P-1760,

(Texas Christian University), “Development of Low Molecular Weight Ferrocene−Biotin Bioconjugates as Electrochemcial Sensors”,

, 97, e52399(1-7), (2015).

Organometallics

46451. Mirko Luković, Fabio Vanni, Adam Svenkeson and PAOLO GRIGOLINI, Grant B-1577, (University of North Texas), “Transmission of

Information at Criticality”,

, 34, 918-925, (2015).

Physica A

46452. M. T. Beig, A. Svenkeson, M. Bologna, B. J. West and PAOLO GRIGOLINI, Grant B-1577, (University of North Texas), “Critical Slowing

Down in Networks Generating Temporal Complexity”,

, 416, 430-438, (2014).

Physical Review E

46453. M. Bologna, M. T. Beig, A. Svenkeson, PAOLO GRIGOLINI, Grant B-1577, (University of North Texas) and B. J. West, “Spectral

Decomposition of a Fokker−Planck Equation at Criticality”,

, 91, 012907(1-7), (2015).

Journal of Statistical Physics

46454. Mauro Bologna, Adam Svenkeson, Bruce J. West and PAOLO GRIGOLINI, Grant B-1577, (University of North Texas), “Diffusion in

Heterogeneous Media: An Iterative Scheme for Finding Approximate Solutions to Fractional Differential Equations with Time-Dependent

Coefficients”,

, DOI: 10.1007/s10955-015-1262-5, (2015).

Journal of Computional Physics

46455. Javad Usefie Mafahim, David Lambert, Marzieh Zare and PAOLO GRIGOLINI, Grant B-1577, (University of North Texas), “Complexity

Matching in Neural Networks”,

, 293, 297-311, (2015).


46456. B. J. West, M. Turalska and PAOLO GRIGOLINI, Grant B-1577, (University of North Texas), “Franctional Calculus Ties the Microscopic and

Macroscopic Scales of Complex Network Dynamics”,

, 17, 015003(1-17), (2015).

New Journal of Physics, 17, 045009(1-13), (2015).

148

46457. PAOLO GRIGOLINI, Grant B-1577, (University of North Texas), Nicola Piccinini, Adam Svenkeson Pensri Pramukkul, David Lambert and

Bruce J. West, “From Neural and Social Cooperation to the Global Emergence of Cognition”, Frontiers in Bioengineering and Biotechnology

46458. Wenlin Li, Lisa N. Kinch, P. Andrew Karplus and NICK V. GRISHIN, Grant I-1505, (The University of Texas Southwestern Medical Center),

“ChSeq: A Database of Chameleon Sequences”,

, 3, 1-

15, (2015).

Protein Science

46459. Hua Cheng, Yuxing Liao, R. Dustin Schaeffer and NICK V. GRISHIN, Grant I-1505, (The University of Texas Southwestern Medical Center),

“Manual Classification Strategies in the ECOD Database”,

, 24, 1075-1086, (2015).

Proteins

46460. Hua Cheng, R. Dustin Schaeffer, Yuxing Liao, Lisa N. Kinch, Jimin Pei, Shuoyong Shi, Bong-Hyun Kim and NICK V. GRISHIN, Grant I-1505,

(The University of Texas Southwestern Medical Center), “ECOD: An Evolutionary Classification of Protein Domains”,

, 83, 1238-1251, (2015).

PLoS Computational

Biology

46461. Yuxing Liao, Jimin Pei, Hua Cheng and NICK V. GRISHIN, Grant I-1505, (The University of Texas Southwestern Medical Center), “An

Ancient Autoproteolytic Domain Found in GAIN, ZU5 and Nucleoporin98”,

, 10, e1003926(1-18), (2014).

Journal of Molecular Biology

46462. Jeremy Semeiks, Dominika Borek, Zbyszek Otwinowski and NICK V. GRISHIN, Grant I-1505, (The University of Texas Southwestern Medical

Center), “Comparative Genome Sequencing Reveals Chemotype-Specific Gene Clusters in the Toxigenic Black Mold Stachybotrys”,

, 426, 3935-3945, (2014).

BMC

Genomics

46463. T. Thao Tran, Melissa Gooch, Bernd Lorenz, Alexander P. Litvinchuk, Maurice G. Sorolla II, Jakoah Brgoch, Paul C.W. Chu and ARNOLD M.

GULOY, Grant E-1297, (University of Houston), “Nb2O2F3: A Reduced Niobium (III/IV) Oxyfluoride with a Complex Structural, Magnetic and

Electronic Phase Transition”,

, 15, 590(1-16), (2014).


46464. Bing Lv, BenMaan I. Jawdat, Zheng Wu, Maurice Sorolla II, Melissa Gooch, Kui Zhao, Liangzi Deng, Yu-Yi Xue, Bernd Lorenz, ARNOLD M.

GULOY, Grant E-1297, (University of Houston) and Ching-Wu Chu, “Systhesis, Structure and Superconductivity in the New-Structure-Type

Compound: SrPt6P2”,

, 137, 636-639, (2015).

Inorganic Chemistry

46465. Yaoguang Rong, Zhongjia Tang, Yufeng Zhao, Xin Zhong, Swaminathan Venkatesan, Harrison Graham, Matthew Patton, Yan Jing, ARNOLD M.

GULOY, Grant E-1297, (University of Houston) and Yan Yao, “Solvent Engineering Towards Controlled Grain Growth in Perovskite Planar

Heterojunction Solar Cells”,

, 54, 1049-1054, (2015).

Nanoscale

46466. Nathaniel J. Hogan, Alexander S. Urban, Ciceron Ayala-Orozco, Alberto Pimpinelli, Peter Nordlander and NAOMI J. HALAS, Grant C-1220,

(Rice University), “Nanoparticles Heat Through Light Localization”,

, 7, 10595-10599, (2015).

Nano Letters

46467. Yimin Kang, Sina Najmaei, Zheng Liu, Yanjun Bao, Yumin Wang, Xing Zhu, NAOMI J. HALAS, Grant C-1220, (Rice University), Peter

Nordlander, Pulickel M. Ajayan, Jun Lou and Zheyu Fang, “Plasmonic Hot Electron Induced Structural Phase Transition in a MoS2 Monolayer”,

, 14, 4640-4645, (2014).

Advanced Materials

46468. Sidong Lei, Ali Sobhani, Fangfang Wen, Antony George, Qizhong Wang, Yihan Huang, Pei Dong, Bo Li, Sina Najmaei, James Bellah, Guatam

Gupta, Aditya D. Mohite, Liehui Ge, Jun Lou, NAOMI J. HALAS, Grant C-1220, (Rice University), Robert Vajtai and Pulickel Ajayan, “Ternary

Culn7Se11: Towards Ultra-Thin Layered Photodectectors and Photovoltaic Devices”,

, 26, 6467-6471, (2014).

Advanced Materials

46469. Jana Olson, Alejandro Manjavacas, Lifei Liu, Wei-Shun Chang, Benjamin Foerster, Nicholas S. King, Mark W. Knight, Peter Nordlander, NAOMI

J. HALAS, Grant C-1220, (Rice University) and Stephan Link, “Vivid, Full-Color Aluminum Plasmonic Pixels”,

, 26, 7666-7672, (2014).


Academy of Sciences

46470. Christyn A. Thibodeaux, Vikram Kulkarni, Wei-Shun Chang, Oara Neumann, Yang Cao, Bruce Brinson, Ciceron Ayala-Orozco, Chih-Wei Chen,

Emilia Morosan, Stephan Link, Peter Nordlander and NAOMI J. HALAS, Grant C-1220, (Rice University), “Impurity-Induced Plasmon

Damping in Individual Cobalt-Doped Hollow Au Nanoshells”,

, 111, 14348-14353, (2014).


46471. Bob Y. Zheng, Yumin Wang, Peter Nordlander and NAOMI J. HALAS, Grant C-1220, (Rice University), “Color-Selective and CMOS-

Compatible Photodetection Based on Aluminum Plasmonics”,

, 118, 14056-14061, (2014).

Advanced Materials

46472. Mark L. Brongersma, NAOMI J. HALAS, Grant C-1220, (Rice University) and Peter Nordlander, “Plasmon-Induced Hot Carrier Science and

Technology”,

, 26, 6318-6323, (2014).

Nature Nanotechnology

46473. Lisa V. Brown, Xiao Yang, Ke Zhao, Bob Y. Zheng, Peter Nordlander and NAOMI J. HALAS, Grant C-1220, (Rice University), “Fan-Shaped

Gold Nanoantennas Above Reflective Substrates for Surface-Enhanced Infrared Absorption (SEIRA)”,

, 10, 25-34, (2015).

Nano Letters

46474. Wei-Shun Chang, Fangfang Wen, Debadi Chakraborty, Man-Nung Su, Yue Zhang, Bo Shuang, Peter Nordlander, John E. Sader, NAOMI J.

HALAS, Grant C-1220, (Rice University) and Stephan Link, “Tuning the Acoustic Frequency of a Gold Nanodisk Through its Adhesion Layer”,

, 15, 1272-1280, (2015).

Nature Communications, 6, 7022(1-8), (2015).

149

46475. Jared K. Day, Nicolas Large, Peter Nordlander and NAOMI J. HALAS, Grant C-1220, (Rice University), “Standing Wave Plasmon Modes

Interact in an Antenna-Coupled Nanowire”, Nano Letters

46476. Samuel Gottheim, Hui Zhang, Alexander O. Govorov and NAOMI J. HALAS, Grant C-1220, (Rice University), “Fractal Nanoparticle

Plasmonics: The Cayley Tree”,

, 15, 1324-1330, (2015).

ACS Nano

46477. Sidong Lei, Fangfang Wen, Liehui Ge, Sina Najmaei, Antony George, Yongji Gong, Weilu Gao, Zehua Jin, Bo Li, Jun Lou, Junichiro Kono,

Robert Vajtai, Pulickel Ajayan and NAOMI J. HALAS, Grant C-1220, (Rice University), “An Atomically Layered InSe Avalanche

Photodetector”,

, 9, 3284-3292, (2015).

Nano Letters

46478. Sidong Lei, Fangfang Wen, Bo Li, Qizhong Wang, Yihan Huang, Yongji Gong, Yongmin He, Pei Dong, James Bellah, Antony George, Liehui Ge,

Jun Lou, NAOMI J. HALAS, Grant C-1220, (Rice University), Robert Vajtai and Pulickel M. Ajayan, “Optoelectronic Memory Using Two-

Dimensional Materials”,

, 15, 3048-3055, (2015).

Nano Letters

46479. Michael J. McClain, Andrea E. Schlather, Emilie Ringe, Nicholas S. King, Lifei Liu, Alejandro Manjavacas, Mark W. Knight, Ish Kumar, Kenton

H. Whitemire, Henry O. Everitt, Peter Nordlander and NAOMI J. HALAS, Grant C-1220, (Rice University), “Aluminum Nanocrystals”,

, 15, 259-265, (2015).

Nano

Letters

46480. Fangfang Wen, Yue Zhang, Samuel Gottheim, Nicholas S. King, Yu Zhang, Peter Nordlander and NAOMI J. HALAS, Grant C-1220, (Rice

University), “Charge Transfer Plasmons: Optical Frequency Conductances and Tunable Infrared Resonances”,

, 15, 2751-2755, (2015).

ACS Nano

46481. Bob Y. Zheng, Hangqi Zhao, Alejandro Manjavacas, Michael McClain, Peter Nordlander and NAOMI J. HALAS, Grant C-1220, (Rice

University), “Distinguishing between Plasmon-Induced and Photoexcited Carriers in a Device Geometry”,

, 9, 6428-6435, (2015).


46482. T. Thao Tran, P. SHIV HALASYAMANI, Grant E-1457, (University of Houston) and James M. Rondinelli, “Role of Acentric Displacements on

the Crystal Structure and Second-Harmonic Generating Properties of RbPbCO3F and CsPbCO3F”,

, 6, 7797(1-7),

(2015).

Inorganic Chemistry

46483. Antonio Cammarata, Weiguo Zhang, P. SHIV HALASYAMANI, Grant E-1457, (University of Houston) and James M. Rondinelli, “Microscopic

Origins of Optical Second Harmonic Generation in Noncentrosymmetric−Nonpolar Materials”,

, 53, 6241-6251, (2014).

Chemistry of Materials

46484. Midori Amano Patino, Thomas Smith, Weiguo Zhang, P. SHIV HALASYAMANI, Grant E-1457, (University of Houston) and Michael A.

Hayward, “Cation Exchange in a 3D Perovskite−Synthesis of Ni0.5TaO3”,

, 26, 5773-5781, (2014).

Inorganic Chemistry

46485. Michael Holland, Martin D. Donakowski, Eric A. Pozzi, Andrew M. Rasmussen, Thanh Thao Tran, Shannon E. Pease-Dodson, P. SHIV

HALASYAMANI, Grant E-1457, (University of Houston), Tamar Seideman, Richard P. Van Duyne and Kenneth R. Poeppelmeier, “Polar

Alignment of Ʌ-Shaped Basic Building Units within Transition Metal Oxide Fluoride Materials”,

, 53, 8020-8024, (2014).

Inorganic Chemistry

46486. Martin D. Donakowski, Romain Gautier, Hongcheng Lu, T. Thao Tran, Jacqueline R. Cantwell, P. SHIV HALASYAMANI, Grant E-1457,

(University of Houston) and Kenneth R. Poeppelmeier, “Syntheses of Two Vanadium Oxide−Fluoride Materials That Differ in Phase

Matchability”,

, 53, 221-228, (2014).

Inorganic Chemsitry

46487. Pranab Mandal, Alicia Manjón-Sanz, Alex J. Corkett, Tim P. Comyn, Karl Dawson, Timothy Stevenson, James Bennett, Leonard F. Henrichs,

Andrew J. Bell, Eiji Nishibori, Masaki Takata, Marco Zanella, Michelle R. Dolgos, Umut Adem, Xinming Wan, Michael J. Pitcher, Simon Romani,

T. Thao Tran, P. SHIV HALASYAMANI, Grant E-1457, (University of Houston), John B. Claridge and Matthew J. Rosseinsky, “Morphotropic

Phase Boundary in the Pb-Free (1 – x)BiTi3/8Fe2/8Mg3/8O3−xCaTiO3 System: Tetragonal Polarization and Enhanced Electromechanical Properties”,

, 54, 765-772, (2015).

Advanced Materials

46488. Yeong Hun Kim, T. Thao Tran, P. SHIV HALASYAMANI, Grant E-1457, (University of Houston) and Kang Min Ok, “Macroscopic Polarity

Control with Alkali Metal Cation Size and Coordination Environment in a Series of Tin Iodates”,

, 27, 2883-2889, (2015).


46489. Zhenggang Xu and MICHAEL B. HALL, Grant A-0648, (Texas A&M University), “Computational Study of the Cycloaddition Reactivity of the

Osmium Silylyne”,

, 2, 361-368,

(2015).

Inorganica Chimica Acta

46490. Dehua Zheng, Ning Wang, Mei Wang, Shengda Ding, Chengbing Ma, Marcetta Y. Darensbourg, MICHAEL B. HALL, Grant A-0648, (Texas

A&M University) and Licheng Sun, “Intramolecular Iron-Mediated C−H Bond Heterolysis with an Assist of Pendant Base in a [FeFe] -

Hydrogenase Model”,

, 422, 40-46, (2014).


46491. Caiping Liu, Tianbiao Liu and MICHAEL B. HALL, Grant A-0648, (Texas A&M University), “Influence of the Density Functional and Basis

Set on the Relative Stabilities of Oxygenated Isomers of Diiron Models for the Active Site of [FeFe]-Hydrogenase”,

, 136, 16817-16823, (2014).

Journal of Chemical Theory

and Computation, 11, 205-214, (2015).

150

46492. Richard D. Adams, William C. Pearl, Jr., Yuen Onn Wong, MICHAEL B. HALL, Grant A-0648, (Texas A&M University) and Justin R.

Walensky, “Host−Guest Behavior of a Heavy -Atom Heterocycle Re4(CO)16(μ-SbPh2)2(μ-H)2 Obtained from a Palladium-Assisted Ring Opening

Dimerization of Re2(CO)8(μ-SbPh2)(μ-H)”, Inorganic Chemistry

46493. Ryan D. Bethel, Danielle J. Crouthers, Chung-Hung Hsieh, Jason A. Denny, MICHAEL B. HALL, Grant A-0648, (Texas A&M University) and

Marcetta Y. Darensbourg, “Regioselectivity in Ligand Substitution Reactions of Diiron Complexes Governed by Nucleophilic and Electrophilic

Ligand Properties”,

, DOI: 10.1021/acs.inorgchem.5b00080, (2015).

Inorganic Chemistry

46494. JOHN C. HARDY, Grant A-1397, (Texas A&M University) and I. S. Towner, “The Measurement and Interpretation of Superallowed 0+ → 0+

Nuclear β Decay”,

, DOI: 10.1021/acs.inorgchem.5b00072, (2015).

Journal of Physics G: Nuclear and Particle Physics

46495. N. Nica, JOHN C. HARDY, Grant A-1397, (Texas A&M University) and V. E. Iacob, “Further Test of Internal-Conversion Theory with a

Measurement in 119Sn”,

, 41, 114004(1-29), (2014).

Nuclear Data Sheets

46496. P. D. Shidling, D. Melconian, S. Behling, B. Fenker, JOHN C. HARDY, Grant A-1397, (Texas A&M University), V. E. Iacob, E. McCleskey ,

M. McCleskey, M. Mehlman, H. I. Park and B. T. Roeder, “Precision Half-Life Measurement of the β+ Decay of 37K”,

, 120, 91-94, (2014).

Physical Review C

46497. I. S. Towner and JOHN C. HARDY, Grant A-1397, (Texas A&M University), “Parametrization of the Statistical Rate Function for Select

Superallowed Transitions”,

, 90,

032501(1-5), (2014).

Physical Review C

46498. JOHN C. HARDY, Grant A-1397, (Texas A&M University) and I. S. Towner, “Superallowed 0+ → 0+ Nuclear β Decays: 2014 Critical Survey,

with Precise Results for Vud and CKM Unitarity”,

, 91, 015501(1-5), (2015).

Physical Review C

46499. H. I. Park, JOHN C. HARDY, Grant A-1397, (Texas A&M University), V. E. Iacob, M. Bencomo, L. Chen, V. Horvat, N. Nica, B. T. Roeder, E.

McCleskey, R. E. Tribble and I. S. Towner, “Precise Measurement of Branching Ratios in the β Decay of 38Ca”,

, 91, 025501(1-27), (2015).

Physical Review C

46500. Wonyoung Choi, Sooin Jang and RASIKA M. HARSHEY, Grant F-1811, (The University of Texas at Austin), “Mu Transpososome and

RecBCD Nuclease Collaborate in the Repair of Simple Mu Insertions”,

, 92, 015502(1-

13), (2015).


46501. Wonyoung Choi, Rudra P. Saha, Sooin Jang and RASIKA M. HARSHEY, Grant F-1811, (The University of Texas at Austin), “Controlling DNA

Degradation from a Distance: A New Role for the Mu Transposition Enhancer”,

, 111, 14112-14117,

(2014).


46502. Jaemin Lee, Arthur F. Monzingo, Adrain T. Keatinge-Clay and RASIKA M. HARSHEY, Grant F-1811, (The University of Texas at Austin),

“Structure of Salmonella FIhE, Conserved Member of a Flagellar Type III Secretion Operon”,

, 94, 595-608, (2014).


46503. Jonathan D. Partridge, Vincent Nieto and RASIKA M. HARSHEY, Grant F-1811, (The University of Texas at Austin), “A New Player at the

Flagellar Motor: FliL Controls Both Motor Output and Bias”,

, 427, 1254-1262,

(2015).

mBio

46504. RASIKA M. HARSHEY, Grant F-1811, (The University of Texas at Austin), “Transposable Phage Mu”,

, 6, e02367(1-11), (2015).

Mobile DNA, 3rd Edition

46505. David R. Nanyes, Sarah E. Junco, Alexander B. Taylor, Angela K. Robinson, Nicolle L. Patterson, Ambika Shivarajpur, Jonathan Halloran, Seth

M. Hale, Yogeet Kaur, PETER J. HART, Grant AQ-1399, (The University of Texas Health Science Center at San Antonio) and Chongwoo A.

Kim, “Multiple Polymer Architectures of Human Polyhomeotic Homolog 3 Sterile Alpha Motif”,

, 3, DOI:

10.1128/microbiolspec.MDNA3-0007, (2014).

Proteins

46506. Thirumalai R. Kannan, Manickam Krishnan, Kumaraguruparan Ramasamy, Argentina Becker, Olga N. Pakhomova, PETER J. HART, Grant

AQ-1399, (The University of Texas Health Science Center at San Antonio) and Joel B. Baseman, “Functional Mapping of Community-Acquired

Respiratory Distress Syndrome (CARDS) Toxin of Mycoplasma pneumoniae Defines Regions with ADP-Ribosyltransferase, Vacuolating and

Receptor-Binding Activities”,

, 82, 2823-2830, (2014).


46507. Eric J. Montemayor, Adam Katolik, Nathaniel E. Clark, Alexander B. Taylor, Jonathan P. Schuermann, D. Joshua Combs, Richard Johnsson,

Stephen P. Holloway, Scott W. Stevens, Masad J. Damha and PETER J. HART, Grant AQ-1399, (The University of Texas Health Science

Center at San Antonio), “Structural Basis of Lariat RNA Recognition by the Intron Debranching Enzyme Dbr1”,

, 93, 568-581, (2014).


46508. Timothy P. Spicer, Jianwen Jiang, Alexander B. Taylor, Jun Yong Choi, PETER J. HART, Grant AQ-1399, (The University of Texas Health

Science Center at San Antonio), William R. Roush, Gregg B. Fields, Peter S. Hodder and Dmitriy Minond, “Characterization of Selective Exosite-

Binding Inhibitors of Matrix Metalloproteinase 13 That Prevent Articular Cartilage Degradation in Vitro”,

, 42,

10845-10855, (2014).

Journal of Medicinal Chemistry, 57,

9598-9611, (2014).

151

46509. Argentina Becker, T. R. Kannan, Alexander B. Taylor, Olga N. Pakhomova, Yanfeng Zhang, Sudha R. Somarajan, Ahmad Galaleldeen, Stephen P.

Holloway, Joel B. Baseman and PETER J. HART, Grant AQ-1399, (The University of Texas Health Science Center at San Antonio), “Structure

of CARDS Toxin, A Unique ADP-Ribosylating and Vacuolating Cytotoxin from Mycoplasma pneumoniae”, Proceedings of the National Academy

of Sciences

46510. Biplap Sarkar, Lesley E.R. O’Leary and JEFFREY D. HARTGERINK, Grant C-1557, (Rice University), “Self-Assembly of Fiber-Forming

Collagen Mimetic Peptides Controlled by Triple-Helical Nucleation”,

, 112, 5165-5170, (2015).


46511. Amanda M. Acevedo-Jake, Abhishek A. Jalan and JEFFREY D. HARTGERINK, Grant C-1557, (Rice University), “Comparative NMR

Analysis of Collagen Triple Helix Organization from N- to C-Termini”,

, 136, 14417-14424, (2014).

Biomacromolecules

46512. Vivek A. Kumar, Nichole L. Taylor, Siyu Shi, Navindee C. Wickremasinghe, Rena N. D’Souza and JEFFREY D. HARTGERINK, Grant C-

1557, (Rice University), “Self-Assembling Multidomain Peptide Tailor Biological Responses Through Biphasic Release”,

, 16, 145-155, (2015).

Biomaterials

46513. Vivek A. Kumar, Nichole L. Taylor, Siyu Shi, Benjamin K. Wang, Abhishek A. Jalan, Marci K. Kang, Navindee C. Wickremasinghe and

JEFFREY D. HARTGERINK, Grant C-1557, (Rice University), “Highly Angiogenic Peptide Nanofibers”,

, 52, 71-78,

(2015).

ACS Nano

46514. Vivek A. Kumar, Siyu Shi, Benjamin K. Wang, I-Che Li, Abhishek A. Jalan, Biplab Sarkar, Navindee C. Wickremasinghe and JEFFREY D.

HARTGERINK, Grant C-1557, (Rice University), “Drug-Triggered and Cross-Linked Self-Assembling Nanofibrous Hydrogels”,

, 9, 860-868, (2015).

Journal of the


46515. Paul R. Abel, Meredith G. Fields, ADAM HELLER, Grant F-1131, (The University of Texas at Austin) and C. Buddie Mullins, “Tin −Germanium

Alloys as Anode Materials for Sodium-Ion Batteries”,

, 137, 4823-4830, (2015).


46516. Paul R. Abel, Kyle C. Klavetter, ADAM HELLER, Grant F-1131, (The University of Texas at Austin) and C. Buddie Mullins, “Thin

Nanocolumnar Ge0.9Se0.1 Films are Rapidly Lithiated/Delithiated”,

, 6, 15860-15867, (2014).


46517. Paul R. Abel, Kyle C. Klavetter, Karalee Jarvis, ADAM HELLER, Grant F-1131, (The University of Texas at Austin) and C. Buddie Mullins,

“Sub-Stoichiometric Germanium Sulfide Thin-Films as a High-Rate Lithium Storage Material”,

, 118, 17407-17412, (2014).


46518. Hoang X. Dang, Yong-Mao Lin, Kyle C. Klavetter, Trevor H. Cell, ADAM HELLER, Grant F-1131, (The University of Texas at Austin) and C.

Buddie Mullins, “Lithium Insertion/Deinsertion Characteristics of Nanostructured Amorphous Tantalum Oxide Thin Films”,

. 2, 19011-19018,

(2014).

ChemElectroChem

46519. Kyle C. Klavetter, Stephany Garcia, Naween Dahal, Jonathan L. Snider, J. Pedro de Souza, Trevor H. Cell, Mark A. Cassara, ADAM HELLER,

Grant F-1131, (The University of Texas at Austin), Simon M. Humphrey and C. Buddie Mullins, “Li- and Na-Reduction Products of Meso-Co3O4

Form High-Rate, Stably Cycling Battery Anode Materials”,

, 1,

158-164, (2014).


46520. Kyle C. Klavetter, Jonathan L. Snider, J. Pedro de Souza, Han Tu, Trevor H. Cell, Joon Hee Cho, Chirstopher J. Ellison, ADAM HELLER, Grant

F-1131, (The University of Texas at Austin) and C. Buddie Mullins, “A Free-Standing, Flexible Lithium-Ion Anode Formed from an Air-Dried

Slurry Cast of High Tap Density SnO2, CMC Polymer Binder and Super-P Li”,

, 2, 14209-14221, (2014).


46521. Hoang X. Dang, Kyle C. Klavetter, Melissa L. Meyerson, ADAM HELLER, Grant F-1131, (The University of Texas at Austin) and C. Buddie

Mullins, “Tin Microparticles for a Lithium Ion Battery Anode with Enhanced Cycling Stability and Efficiency Derived from Se-Doping”,

, 2, 14459-14467, (2014).

Journal

of Materials Chemistry A

46522. Kyle C. Klavetter, J. Pedro de Souza, ADAM HELLER, Grant F-1131, (The University of Texas at Austin) and C. Buddie Mullins, “High Tap

Density Microparticles of Selenium-Doped Germanium as a High Efficiency, Stable Cycling Lithium-Ion Battery Anode Material”,

, 3, 13500-13506, (2015).

Journal of

Materials Chemistry A

46523. Sean M. Wood, Emily J. Powell, ADAM HELLER, Grant F-1131, (The University of Texas at Austin) and C. Buddie Mullins, “Lithiation and

Delithiation of Lead Sulfide (PbS)”,

, 3, 5829-5834, (2015).

Journal of The Electrochemical Society

46524. Gregory M. Mullen, Liang Zhang, Edward J. Evans, Jr., Ting Yan, GRAEME HENKELMAN, Grant F-1841, (The University of Texas at

Austin) and C. Buddie Mullins, “Oxygen and Hydroxyl Species Induce Multiple Reaction Pathways for the Partial Oxidation of Allyl Alcohol on

Gold”,

, 162, A1182-A1185, (2015).


46525. Saumel T. Chill, Matthew Welborn, Rye Terrell, Liang Zhang, Jean-Claude Berthet, Andreas Pedersen, Hannes Jónsson and GRAEME

HENKELMAN, Grant F-1841, (The University of Texas at Austin), “EON: Software for Long Time Simulations of Atomic Scale Systems”,

, 136, 6489-6498, (2014).

Modelling and Simulation in Materials Science and Engineering, 22, 055002(1-16), (2014).

152

46526. Penghao Xiao, Daniel Sheppard, Jutta Rogal and GRAEME HENKELMAN, Grant F-1841, (The University of Texas at Austin), “Solid-State

Dimer Method for Calculating Solid-Solid Phase Transitions”, The Journal of Chemical Physics

46527. Juliana Duncan, Qiliang Wu, Keith Promislow and GRAEME HENKELMAN, Grant F-1841, (The University of Texas at Austin), “Biased

Gradient Squared Descent Saddle Point Finding Method”,

, 140, 174104(1-6), (2014).


46528. Maowen Xu, Penghao Xiao, Shannon Stauffer, Jie Song, GRAEME HENKELMAN, Grant F-1841, (The University of Texas at Austin) and John

B. Goodenough, “Theoretical and Experimental Study of Vanadium-Based Fluorophosphate Cathodes for Rechargeable Batteries”,

, 140, 194102(1-7), (2014).

Chemistry of

Materials

46529. Samuel T. Chill and GRAEME HENKELMAN, Grant F-1841, (The University of Texas at Austin), “Molecular Dynamics Saddle Search

Adaptive Kinetic Monte Carlo”,

, 26, 3089-3097, (2014).


46530. Onise Sharia, Jeffrey Holzgrafe, Nayoung Park and GRAEME HENKELMAN, Grant F-1841, (The University of Texas at Austin), “Rare Event

Molecular Dynamics Simulations of Plasma Induced Surface Ablation”,

, 140, 214110(1-7), (2014).


46531. Zhiyao Duan and GRAEME HENKELMAN, Grant F-1841, (The University of Texas at Austin), “CO Oxidation on the Pd(111) Surface”,

, 141, 074706(1-7), (2014).

ACS

Catalysis

46532. Penghao Xiao, Qiliang Wu and GRAEME HENKELMAN, Grant F-1841, (The University of Texas at Austin), “Basin Constrained κ-Dimer

Method for Saddle Point Finding”,

, 4, 3435-3443, (2014).


46533. Stephany Garćia, Liang Zhang, Graham W. Piburn, GRAEME HENKELMAN, Grant F-1841, (The University of Texas at Austin) and Simon M.

Humphrey, “Microwave Synthesis of Classically Immiscible Rhodium−Silver and Rhodium−Gold Alloy Nanoparticles: Highly Active

Hydrogenation Catalysts”,

, 141, 164111(1-8), (2014).

ACS Nano

46534. Samuel T. Chill, Jacob Stevenson, Victor Ruehle, Cheng Shang, Penghao Xiao, James D. Farrell, David J. Wales and GRAEME HENKELMAN,

Grant F-1841, (The University of Texas at Austin), “Benchmarks for Characterization of Minima, Transition States and Pathways in Atomic,

Molecular and Condensed Matter Systems”,

, 8, 11512-11521, (2014).

Journal of Chemical Theory and Computation

46535. Gregory M. Mullen, Liang Zhang, Edward J. Evans, Jr., Ting Yan, GRAEME HENKELMAN, Grant F-1841, (The University of Texas at

Austin) and C. Buddie Mullins, “Control of Selectivity in Allylic Alcohol Oxidation on Gold Surfaces: The Role of Oxygen Adatoms and

Hydroxyl Species”,

, 10, 5476-5482, (2014).


46536. Zhiyao Duan and GRAEME HENKELMAN, Grant F-1841, (The University of Texas at Austin), “CO Oxidation at the Au/TiO2 Boundary: The

Role of the Au/Ti5c Site”,

, 17, 4730-4738, (2015).

ACS Catalysis

46537. Samuel T. Chill, Rachel M. Anderson, David F. Yancey, Anatoly I. Fenkel, Richard M. Crooks and GRAEME HENKELMAN, Grant F-1841,

(The University of Texas at Austin), “Probing the Limits of Conventional Extended X-Ray Absorption Fine Structure Analysis Using Thiolated

Gold Nanoparticles”,

, 5, 1589-1595, (2015).

ACS Nano

46538. Rachel M. Anderson, David F. Yancey, Liang Zhang, Samuel T. Chill, GRAEME HENKELMAN, Grant F-1841, (The University of Texas at

Austin) and Richard M. Crooks, “A Theoretical and Experimental Approach for Correlating Nanoparticle Structure and Electrocatalytic Activity”,

, 9, 4036-4042, (2015).


46539. Wen-Yueh Yu, Liang Zhang, Gregory M. Mullen, GRAEME HENKELMAN, Grant F-1841, (The University of Texas at Austin) and C. Buddie

Mullins, “Oxygen Activation and Reaction on Pd−Au Bimetallic Surfaces”,

, 48, 1351-1357, (2015).


46540. Penghao Xiao, Jie Song, Long Wang, John B. Goodenough and GRAEME HENKELMAN, Grant F-1841, (The University of Texas at Austin),

“Theoretical Study of the Structural Evolution of a Na2FeMn(CN)6 Cathode upon Na Intercalation”,

, 119, 11754-11762, (2015).


46541. Long Luo, Liang Zhang, GRAEME HENKELMAN, Grant F-1841, (The University of Texas at Austin) and Richard M. Crooks, “Unusual

Activity Trend for CO Oxidation on PdxAu140−x@Pt Core@Shell Nanoparticle Electrocatalysts”,

, 27, 3763-3768, (2015).


46542. Kelvin B. Rembert, Halil I. Okur, CHRISTIAN B. HILTY, Grant A-1658, (Texas A&M University) and Paul S. Cremer, “An NH Moiety Is Not

Required for Anion Binding to Amides in Aqueous Solution”,

, 6,

2562-2568, (2015).

Langmuir

46543. CHRISTIAN B. HILTY, Grant A-1658, (Texas A&M University) and Mukundan Ragavan, “Application of Blind Source Separation to Real-

Time Dissolution Dynamic Nuclear Polarization”,

, 31, 3459-3464, (2015).


46544. Tao Huang, Seth L. Schor and ANDREW P. HINCK, Grant AQ-1842, (The University of Texas Health Science Center at San Antonio),

“Biological Activity Differences between TGF-β1 and TGF-β3 Correlate with Differences in the Rigidity and Arrangement of Their Component

Monomers”,

, 87, 1004-1008, (2015).

Biochemistry, 53, 5737-5749, (2014).

153

46545. Minh T. Nguyen and BRADLEY J. HOLLIDAY, Grant F-1631, (The University of Texas at Austin), “Direct Insights into Metal-Induced

Conductivity Enhancement in Conducting Metallopolymers”, Chemical Communications

46546. Jennifer D. Caraway, Minh T. Nguyen, Lauren A. Mitchell and BRADLEY J. HOLLIDAY, Grant F-1631, (The University of Texas at Austin),

“Incorporation of Thieno[3,2-b]thiophene Moieties as Novel Electropolymerizable Groups in a Conducting Metallopolymer and Study of the

Effecct on Photostability”,

, 51, 8610-8613, (2015).

Macromolecular Rapid Communications

46547. Matthew R. Charlton, Kristin J. Suhr, BRADLEY J. HOLLIDAY, Grant F-1631, (The University of Texas at Austin) and Keith J. Stevenson,

“Electrochemical Modification of Indium Tin Oxide Using Di(4-nitrophenyl) Iodonium Tetrafluoroborate”,

, 36, 665-670, (2015).

Langmuir

46548. Yindi Jiang and JENNY HSIEH, Grant I-1660, (The University of Texas Southwestern Medical Center), “HDAC3 Controls Gap 2/Mitosis

Progression in Adult Neural Stem/Progenitor Cells by Regulating CDK1 Levels”,

, 31, 695-702, (2015).


46549. Kyung-Ok Cho, Zane R. Lybrand, Naoki Ito, Rebecca Brulet, Farrah Tafacory, Ling Zhang, Levi Good, Kerstin Ure, Steven G. Kernie, Shari G.

Birnbaum, Helen E. Scharfman, Amelia J. Eisch and JENNY HSIEH, Grant I-1660, (The University of Texas Southwestern Medical Center),

“Aberrant Hippocampal Neurogenesis Contributes to Epilepsy and Associated Cognitive Decline”,

, 111, 13541-

13546, (2014).


46550. Yen Sun, Tzu-Lin Sun and HUEY W. HUANG, Grant C-0991, (Rice University), “Physical Properties of Escherichia coli Spheroplast

Membranes”,

, 6, 6606(1-13), (2015).

Biophysical Journal

46551. Yen-Fei Chen, Tzu-Lin Sun, Yen Sun and HUEY W. HUANG, Grant C-0991, (Rice University), “Interaction of Daptomycin with Lipid Bilayers:

A Lipid Extracting Effect”,

, 107, 2082-2090, (2014).

Biochemistry

46552. Joseph E. Faust, Tanvi Desai, Avani Verma, Idil Ulengin, Tzu-Lin Sun, Tyler J. Moss, Miguel A. Betancourt-Solis, HUEY W. HUANG, Grant C-

0991, (Rice University), Tina Lee and James A. McNew, “The Atlastin C-terminal Tail Is an Amphipathic Helix that Perturbs the Bilayer Structure

During Endoplasmic Reticulum Homotypic Fusion”,

, 53, 5384-5392, (2014).


46553. Pedro M. Duarte, Russell A. Hart, Tsung-Lin Yang, Xinxing Liu, Thereza Piava, Ehsan Khatami, Richard T. Scalettar, Nandini Trivedi and

RANDALL G. HULET, Grant C-1133, (Rice University), “Compressibility of a Fermionic Mott Insulator of Untracold Atoms”,

, 290, 4772-4783, (2015).

Physical Review

Letters

46554. Russell A. Hart, Pedro M. Duarte, Tsung-Lin Yang, Xinxing Liu, Thereza Paiva, Ehsan Khatami, Richard T. Scalettar, Nandini Trivedi, David A.

Huse and RANDALL G. HULET, Grant C-1133, (Rice University), “Observation of Antiferromagnetic Correlations in the Hubbard Model with

Ultracold Atoms”,

, 114, 070403(1-5), (2015).

Nature

46555. Jason H.V. Nguyen, Paul Dyke, De Luo, Boris A. Malomed and RANDALL G. HULET, Grant C-1133, (Rice University), “Collisions of Matter-

Wave Solitons”,

, 519, 211-214, (2015).

Nature Physics

46556. Stephany García, Jannise J. Buckley, Richard L. Brutchey and SIMON M. HUMPHREY, Grant F-1738, (The University of Texas at Austin),

“Effect of Microwave Heating on the Synthesis of Rhodium Nanoparticles in Ionic Liquids”,

, 10, 918-922, (2014).


46557. Stephany García, Liang Zhang, Graham W. Piburn, Graeme Henkelman and SIMON M. HUMPHREY, Grant F-1738, (The University of Texas

at Austin), “Microwave Synthesis of Classically Immiscible Rhodium−Silver and Rhodium−Gold Alloy Nanoparticles: Highly Activ e

Hydrogenation Catalysts”,

, 422, 65-69, (2014).

ACS Nano

46558. Nolan W. Waggoner, Beau Saccoccia, Ilich A. Ibarra, Vincent M. Lynch, Paul T. Wood and SIMON M. HUMPHREY, Grant F-1738, (The

University of Texas at Austin), “Magnetism of Linear [Ln3]9+ Oxo-Bridged Clusters (Ln = Pr, Nd) Supported Inside a [R3PR’]+ Phosphonium

Coordination Material”,

, 8, 11512-11521, (2014).

Inorganic Chemistry

46559. Beau Saccoccia, Alisha M. Bohnsack, Nolan W. Waggoner, Kyung Ho Cho, Ji Sun Lee, Do-Young Hong, Vincent M. Lynch, Jong-San Chang and

SIMON M. HUMPHREY, Grant F-1738, (The University of Texas at Austin), “Separation of p-Divinylbenzene by Selective Room-Temperature

Adsorption Inside Mg-CUK-1 Prepared by Aqueous Microwave Synthesis”,

, 53, 12674-12676, (2014).


46560. Eunsu Paek, Alexander J. Pak and GYEONG S. HWANG, Grant F-1535, (The University of Texas at Austin), “Large Capacitance Enhancement

Induced by Metal-Doping in Graphene-Based Supercapacitors: A First-Principles-Based Assessment”,

, 54, 5394-5398, (2015).


46561. Alexander J. Pak, Eunsu Paek and GYEONG S. HWANG, Grant F-1535, (The University of Texas at Austin), “Impact of Graphene Edges on

Enhancing the Performance of Electrochemical Double Layer Capacitors”,

, 6,

12168-12176, (2014).


46562. Kyoung E. Kweon, Dhivya Manogaran and GYEONG S. HWANG, Grant F-1535, (The University of Texas at Austin), “Synergetic Role of

Photogenerated Electrons and Holes in the Oxidation of CO to CO2 on Reduced TiO2(110): A First-Principles Study”,

, 118, 21770-21777, (2014).

ACS Catalysis, 4, 4051-

4056, (2014).

154

46563. Chia-Yun Chou and GYEONG S. HWANG, Grant F-1535, (The University of Texas at Austin), “On the Origin of Anisotropic Lithiation in

Crystalline Silicon Over Germanium: A First Principiles Study”, Applied Surface Science

46564. Peter L.G. Ventzek, Kyoung E. Kweon, Hirokazu Ueda, Masahiro Oka, Yasuhiro Sugimoto and GYEONG S. HWANG, Grant F-1535, (The

University of Texas at Austin), “Formation, Nature and Stability of the Arsenic-Silicon-Oxygen Alloy for Plasma Doping on Non-Planar Silicon

Structures”,

, 323, 78-81, (2014).


46565. Kyoung E. Kweon, GYEONG S. HWANG, Grant F-1535, (The University of Texas at Austin), Jinhan Kim, Sungjin Kim and SeongMin Kim,

“Electron Small Polarons and Their Transport in Bismuth Vanadate: A First Principles Study”,

, 105, 262102(1-5), (2014).


46566. GYEONG S. HWANG, Grant F-1535, (The University of Texas at Austin), Haley M. Stowe, Eunsu Paek and Dhivya Manogaran, “Reaction

Mechanisms of Aqueous Monoethanolamine with Carbon Dioxide: A Combined Quantum Chemical and Molecular Dynamics Study”,

, 17, 256-260,

(2015).

Physical


46567. Eunsu Paek, Alexander J. Pak and GYEONG S. HWANG, Grant F-1535, (The University of Texas at Austin), “On the Influence of Polarization

Effects in Predicting the Interfacial Structure and Capacitance of Graphene-Like Electrodes in Ionic Liquids”,

, 17, 831-839, (2015).


46568. Jinguang Cheng, K. E. Kweon, S. A. Larregola, Yang Ding, Y. Shirako, L. G. Marshall, Z.-Y. Li, X. Li, António M. dos Santos, M. R. Suchomel,

K. Matsubayashi, Y. Uwatoko, GYEONG S. HWANG, Grant F-1535, (The University of Texas at Austin), John B. Goodenough and J.-S. Zhou,

“Charge Disproportionation and the Pressure-Induced Insulator−Metal Transition in Cubic Perovskite PbCrO 3”,

,

142, 024701(1-6), (2015).


Academy of Sciences

46569. Hyung Chul Ham, Dhivya Manogaran, GYEONG S. HWANG, Grant F-1535, (The University of Texas at Austin), Jonghee Han, Hyoung-Juhn

Kim, Suk Woo Nam and Tae Hoon Lim, “Role of Different Pd/Pt Ensembles in Determining CO Chemisorption on Au-Based Bimetallic Alloys: A

First-Principles Study”,

, 112, 1670-1674, (2015).

Applied Surface Science

46570. Jong-Hyun Seo, Chia-Yun Chou, Yu-Hao Tsai, Yigil Cho, Tae-Yeon Seong, Woo-Jung Lee, Mann-Ho Cho, Jae-Pyoung Ahn, GYEONG S.

HWANG, Grant F-1535, (The University of Texas at Austin) and In-Suk Choi, “Ultrafast Chemical Lithiation of Single Crystalline Silicon

Nanowires: In Situ Characterization and First Principles Modeling”,

, 332, 409-418, (2015).

RSC Advances

46571. Chia-Yun Chou, Myungsuk Lee and GYEONG S. HWANG, Grant F-1535, (The University of Texas at Austin), “A Comparative First-Principles

Study on Sodiation of Silicon, Germanium and Tin for Sodium-Ion Batteries”,

, 5, 17438-17443, (2015).


46572. Yongjin Lee, Alexander J. Pak, Eunsu Paek and GYEONG S. HWANG, Grant F-1535, (The University of Texas at Austin), “Principal Role of

Contact-Force Distribution in Determining the Thermal Conductivity of Supported Graphene”,

, 119, 14843-14850, (2015).

Physical Review Applied

46573. Mikaela D. Stewart, Taylor R. Cole and TATYANA I. IGUMENOVA, Grant A-1784, (Texas A&M University), “Interfacial Partitioning of a

Loop Hinge Residue Contributes to Diacylglycerol Affinity of Conserved Region 1 Domains”,

, 4, 014006(1-6), (2015).


46574. Ratna Ghosh, Marília K.F. de Campos, Jin Huang, Seong K. Huh, Adam Orlowski, Yuan Yang, Ashutosh Tripathi, Aaron Nile, Hsin-Chieh Lee,

Marek Dynowski, Helen Schäfer, Tomasz Róg, Marta G. Lete, Hasna Ahyayauch, Alicia Alonso, Ilpo Vattulainen, TATYANA I. IGUMENOVA,

Grant A-1784, (Texas A&M University), Gabriel Schaaf and Vytas A. Bankaitis, “Sec14-Nodulin Proteins and the Patterning of Phosphoinositide

Landmarks for Developmental Control of Membrane Morphogenesis”,

, 289, 27653-

27664, (2014).

Molecular Biology of the Cell

46575. Taylor R. Cole and TATYANA I. IGUMENOVA, Grant A-1784, (Texas A&M University), “Expression and Purification of the N-Terminal

Regulatory Domain of Protein Kinase C for Biophysical Studies”,

, 26, 1764-1781, (2015).

Protein Expression and Purification

46576. Soumitra Sau, Michael N. Conrad, Chih-Ying Lee, David B. Kaback, Michael E. Dresser and MAKKUNI JAYARAM, Grant F-1274, (The

University of Texas at Austin), “A Selfish DNA Element Engages a Meiosis-Specific Motor and Telomeres for Germ-Line Propagation”,

, 110, 14-21, (2015).

The

Journal of Cell Biology

46577. Hsiu-Fang Fan, Yong-Song Cheng, Chien-Hui Ma and MAKKUNI JAYARAM, Grant F-1274, (The University of Texas at Austin), “Single

Molecule TPM Analysis of the Catalytic Pentad Mutants of Cre and Flp Site-Specific Recombinases: Contributions of the Pentad Residues to the

Pre-Chemical Steps of Recombination”,

, 205, 643-661, (2014).


46578. Jade Z. Zhou, Manuel A. Riquelme, Xiaoli Gao, Lesley G. Ellies, Lu-Zhe Sun and JEAN X. JIANG, Grant AQ-1507, (The University of Texas

Health Science Center at San Antonio), “Differential Impact of Adenosine Nucleotides Released by Osteocytes on Breast Cancer Growth and Bone

Metastasis”,

, 43, 3237-3255, (2015).

Oncogene, 34, 1831-1842, (2015).

155

46579. Mehmet M. Altintas, Kumiko Moriwaki, Changli Wei, Clemens C. Möller, Jan Flesche, Jing Li, Suma Yaddanapudi, Mohd Hafeez Faridi, Markus

Gödel, Tobias B. Huber, Richard A. Preston, JEAN X. JIANG, Grant AQ-1507, (The University of Texas Health Science Center at San Antonio),

Dontscho Kerjaschki, Sanja Sever and Jochen Reiser, “Reduction of Proteinuria Through Podocyte Alkalinization”, The Journal of Biological

Chemistry

46580. Sondip K. Biswas, Lawrence Brako, Sumin Gu, JEAN X. JIANG, Grant AQ-1507, (The University of Texas Health Science Center at San

Antonio) and Woo-Kuen Lo, “Regional Changes of AQP0-Dependent Square Array Junction and Gap Junction Associated with Cortical Cataract

Formation in the Emory Mutant Mouse”,

, 289, 17454-17467, (2014).

Experimental Eye Research

46581. Huiyun Xu, Jing Duan, Dandan Ning, Jingbao Li, Ruofei Liu, Ruixin Yang, JEAN X. JIANG, Grant AQ-1507, (The University of Texas Health

Science Center at San Antonio) and Peng Shang, “Role of Wnt Signaling in Fracture Healing”,

, 127, 132-142, (2014).

BMB Reports

46582. Huiyun Xu, Sumin Gu, Manuel A. Riquelme, Sirisha Burra, Danielle Callaway, Hongyun Cheng, Teja Guda, James Schmitz, Roberto J. Fajardo,

Sherry L. Werner, Hong Zhao, Peng Shang, Mark L. Johnson, Lynda F. Bonewald and JEAN X. JIANG, Grant AQ-1507, (The University of

Texas Health Science Center at San Antonio), “Connexin 43 Channels Are Essential for Normal Bone Structure and Osteocyte Viability”,

, 47, 666-672, (2014).

Journal

of Bone and Mineral Research

46583. Danielle A. Callaway, Manuel A. Riquelme, Ramaswamy Sharma, Marisa Lopez-Cruzan, Brian A. Herman and JEAN X. JIANG, Grant AQ-

1507, (The University of Texas Health Science Center at San Antonio), “Caspase-2 Modulates Osteoclastogenesis Through Down-Regulating

Oxidative Stress”,

, 30, 436-448, (2015).

Bone

46584. Kai Jiang, Yajuan Liu, Junkai Fan, Garretson Epperly, Tianyan Gao, JIN JIANG, Grant I-1603, (The University of Texas Southwestern Medical

Center) and Jianhang Jia, “Hedgehog-Regulated Atypical PKC Promotes Phosphorylation and Activation of Smoothened and Cubitus Interruptus in

Drosophila”,

, 76, 40-48, (2015).


46585. Qi Li, Shuangxi Li, Sebastian Mana-Capelli, Rachel J. Roth Flach, Laura V. Danai, Alla Amcheslavsky, Yingchao Nie, Satoshi Kaneko, Xiaohao

Yao, Xiaochu Chen, Jennifer L. Cotton, Junhao Mao, Dannel McCollum, JIN JIANG, Grant I-1603, (The University of Texas Southwestern

Medical Center), Michael P. Czech, Lan Xu and Y. Tony Ip, “The Conserved Misshapen-Warts-Yorkie Pathway Acts in Enteroblasts to Regulate

Intestinal Stem Cells in Drosophila”,

, 111, E4842-E4850, (2014).

Developmental Cell

46586. Qing Shi, Shuang Li, Shuangxi Li, Alice Jiang, Yongbin Chen and JIN JIANG, Grant I-1603, (The University of Texas Southwestern Medical

Center), “Hedgehog-Induced Phosphorylation by CK1 Sustains the Activity of Ci/Gli Activator”,

, 31, 291-304, (2014).


Sciences

46587. Aiguo Tian, Qing Shi, Alice Jiang, Shuangxi Li, Bing Wang and JIN JIANG, Grant I-1603, (The University of Texas Southwestern Medical

Center), “Injury-Stimulated Hedgehog Signaling Promotes Regenerative Proliferation of Drosophila Intestinal Stem Cells”,

, 111, E5651-E5660, (2014).

The Journal of Cell

Biology

46588. Yuhong Han, Qing Shi and JIN JIANG, Grant I-1603, (The University of Texas Southwestern Medical Center), “Multisite Interaction with Sufu

Regulates Ci/Gli Activity Through Distinct Mechanisms in Hh Signal Transduction”,

, 208, 807-819, (2015).


46589. Zizhang Zhou, Xia Yao, Shuang Li, Yue Xiong, Xiaohua Dong, Yun Zhao, JIN JIANG, Grant I-1603, (The University of Texas Southwestern

Medical Center) and Qing Zhang, “Deubiquitination of Ci/Gli by Usp7/HAUSP Regulates Hedgehog Signaling”,

, 112, 6383-

6388, (2015).

Developmental Cell

46590. FoSheng Hsu, Xi Luo, Jiazhang Qui, Yan-Bin Teng, JIANPING JIN, Grant AU-1711, (The University of Texas Health Science Center Houston),

Marcus B. Smolka, Zhao-Qing Luo and Yuxin Mao, “The Legionella Effector SidC Defines a Unique Family of Ubiquitin Ligases Important for

Bacterial Phagosomal Remodeling”,

, 34, 58-72,

(2015).


46591. Yufeng Qian, Jessica L. Ziehr and KENNETH A. JOHNSON, Grant F-1604, (The University of Texas at Austin), “Alpers Disease Mutations in

Human DNA Polymerase Gamma Cause Catalytic Defects in Mitochondrial DNA Replication by Distinct Mechanisms”,

, 111, 10538-10543, (2014).

Frontiers in Genetics

46592. Edward L. Foster, Zheng Xue, Clarissa M. Roach, Eric S. Larsen, Christopher W. Bielawski and KEITH P. JOHNSTON, Grant F-1319, (The

University of Texas at Austin), “Iron Oxide Nanoparticles Grafted with Sulfonated and Zwitterionic Polymers: High Stability and Low Adsorption

in Extreme Aqueous Environments”,

, 6,

135(1-11), (2015).

ACS Macro Letters

46593. Lynn M. Foster, Andrew J. Worthen, Edward L. Foster, Jiannan Dong, Clarissa M. Roach, Athena E. Metaxas, Clifford D. Hardy, Eric S. Larsen,

Jonathan A. Bollinger, Thomas M. Truskett, Christopher W. Bielawski and KEITH P. JOHNSTON, Grant F-1319, (The University of Texas at

, 3, 867-871, (2014).

156

Austin), “High Interfacial Activity of Polymers “Grafted Through” Functionalized Iron Oxide Nanoparticle Clusters”, Langmuir

46594. Robert J. Stover, Avinash K. Murthy, Golay D. Nie, Sai Gourisankar, Barton J. Dear, Thomas M. Truskett, Konstantin V. Sokolov and KEITH P.

JOHNSTON, Grant F-1319, (The University of Texas at Austin), “Quenched Assembly of NIR-Active Gold Nanoclusters Capped with Strongly

Bound Ligands by Tuning Particle Charge via pH and Salinity”,

, 30, 10188-10196,

(2014).


46595. Yunshen Chen, Amro S. Elhag, Leyu Cui, Andrew J. Worthen, Prathima P. Reddy, Jose A. Noguera, Anne Marie Ou, Kun Ma, Maura Puerto,

George J. Hirasaki, Quoc P. Nguyen, Sibani L. Biswal and KEITH P. JOHNSTON, Grant F-1319, (The University of Texas at Austin), “CO2-in-

Water Foam at Elevated Temperature and Salinity Stabilized with a Nonionic Surfactant with a High Degree of Ethoxylation”,

, 118, 14291-14298, (2014).

Industrial and

Engineering Chemistry Research

46596. Ryan B. Jadrich, Jonathan A. Bollinger, KEITH P. JOHNSTON, Grant F-1319, (The University of Texas at Austin) and Thomas M. Truskett,

“Origin and Detection of Microstructural Clustering in Fluids with Spatial-Range Competitive Interactions”,

, 54, 4252-4263, (2015).

Physical Review E

46597. Guangzhe Yu, Jiannan Dong, Lynn M. Foster, Athena E. Metaxas, Thomas M. Truskett and KEITH P. JOHNSTON, Grant F-1319, (The

University of Texas at Austin), “Breakup of Oil Jets into Droplets in Seawater with Environmentally Benign Nanoparticle and Surfactant

Dispersants”,

, 91, 042312(1-6),

(2015).

Industrial and Engineering Chemistry Research

46598. RICHARD A. JONES, Grant F-0816, (The University of Texas at Austin), Annie J. Gnanam, Jonathan F. Arambula, Jessica N. Jones, Jagannath

Swaminathan, Xiaoping Yang, Desmond Schipper, Justin W. Hall, Lauren J. DePue, Yakhya Dieye, Jamuna Vadivelu, Don J. Chandler, Edward M.

Marcotte, Jonathan L. Sessler, Lauren I.R. Ehrlich and Katherine A. Brown, “Lanthanide Nano-Drums: A New Class of Molecular Nanoparticles

for Potential Biomedical Applications”,

, 54, 4243-4251, (2015).

Faraday Discussions

46599. Joseph H. Rivers and RICHARD A. JONES, Grant F-0816, (The University of Texas at Austin), “Synthesis and Structures of Mononuclear 3,4-

Bis(trifluoromethyl)pyrrolyl Complexes of Rh(I) and Ni(II)”,

, 175, 241-255, (2014).

Dalton Transactions

46600. Xiaoping Yang, Desmond Schipper, Lijie Zhang, Keqin Yang, Shaoming Huang, Jijun Jiang, Chengyong Su and RICHARD A. JONES, Grant F-

0816, (The University of Texas at Austin), “Anion Dependent Self-Assembly of 56-Metal Cd−Ln Nanoclusters with Enhanced Near-Infrared

Luminescence Properties”,

, 43, 16275-16282, (2014).

Nanoscale

46601. Xiaoping Yang, Zongping Li, Shiqing Wang, Shaoming Huang, Desmond Schipper and RICHARD A. JONES, Grant F-0816, (The University of

Texas at Austin), “Self-Assembly of NIR Luminescent 30-Metal Drum-Like and 12-Metal Rectangular D−F Nanoclusters with Long-Chain Schiff

Base Ligands”,

, 6, 10569-10573, (2014).


46602. Zhao Zhang, Weixu Feng, Peiyang Su, Lin Liu, Xingqiang Lü, Jirong Song, Daidi Fan, Wai-Kwok Wong, RICHARD A. JONES, Grant F-0816,

(The University of Texas at Austin) and Chengyong Su, “Near-Infrared (NIR) Luminescent Zn(II)-Ln(III)-Containing (Ln = Nd, Yb or Er) Wolf

Type II Metallopolymer Hybrid Materials”,

, 50, 15569-15572, (2014).

Synthetic Metals

46603. Katherine A. Brown, Xiaoping Yang, Desmond Schipper, Justin W. Hall, Lauren J. DePue, Annie J. Gnanam, Jonathan F. Arambula, Jessica N.

Jones, Jagannath Swaminathan, Yakhya Dieye, Jamuna Vadivelu, Don J. Chandler, Edward M. Marcotte, Jonathan L. Sessler, Lauren I.R. Ehrlich

and RICHARD A. JONES, Grant F-0816, (The University of Texas at Austin), “A Self-Assembling Lanthanide Molecular Nanoparticle for

Optical Imaging”,

, 199, 128-138, (2015).

Dalton Transactions

46604. Netzahualcóyotl Arroyo-Currás, Justin W. Hall, Jeffrey E. Dick, RICHARD A. JONES, Grant F-0816, (The University of Texas at Austin) and

Allen J. Bard, “An Alkaline Flow Battery Based on the Coordination Chemistry of Iron and Cobalt”,

, 44, 2667-2675, (2015).


46605. Zhao Zhang, Heini Feng, Lin Liu, Weixu Feng, Chao Yu, Xingqiang Lü, Wai-Kwok Wong and RICHARD A. JONES, Grant F-0816, (The

University of Texas at Austin), “Synthesis, Characterization and Oscillator-Vibrated Near-Infrared (NIR) Luminescence of Two Pseudo-

Polymorphic [Yb4((OH)2-Salophen)4] Complexes”,

, 162,

A378-A383, (2015).

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

46606. Maria Pia Donzello, Giorgia De Mori, Elisa Viola, David Futur, Zhen Fu, Corrado Rizzoli, Luisa Mannina, Enrico Bodo, Maria Luisa Astolfi,

Claudio Ercolani and KARL M. KADISH, Grant E-0680, (University of Houston), “Experimental and DFT/Time-Dependent DFT Studies on

Neutral and One-Electron-Reduced Quinoxaline and Pyrazine Precursors and Their Mononuclear (PdII, PtII) Derivatives”,

, 142, 188-195, (2015).

European Journal of

Inorganic Chemistry

46607. Machima Manowong, Baocheng Han, Thomas R. McAloon, Jianguo Shao, Ilia A. Guzei, Siyabonga Ngubane, Eric Van Caemelbecke, John L.

Bear and KARL M. KADISH, Grant E-0680, (University of Houston), “Effect of Axial Ligands on the Spectroscopic and Electrochemical

Properties of Diruthenium Compounds”,

, 3572-3581, (2014).

Inorganic Chemistry, 53, 7416-7428, (2014).

157

46608. Yuanyuan Fang, Federica Mandoj, Sara Nardis, Guiseppe Pomarico, Manuela Stefanelli, Daniel O. Cicero, Sara Lentini, Andrea Vecchi, Yan Cui,

Lihan Zeng, KARL M. KADISH, Grant E-0680, (University of Houston) and Roberto Paolesse, “New Example of Hemiporphycene Formation

from the Corrole Ring Expansion”, Inorganic Chemistry

46609. Bin Sun, Zhongping Ou, Deying Meng, Yuanyuan Fang, Yang Song, Weihua Zhu, Pavlo V. Solntsev, Victor N. Nemykin and KARL M.

KADISH, Grant E-0680, (University of Houston), “Electrochemistry and Catalytic Properties for Dioxygen Reduction Using Ferrocene-

Substituted Cobalt Porphyrins”,

, 53, 7404-7415, (2014).

Inorganic Chemistry

46610. Yuanyuan Fang, Xiaoqin Jiang, Zhongping Ou, Clément Michelin, Nicolas Desbois, Claude P. Gros and KARL M. KADISH, Grant E-0680,

(University of Houston), “Redox Properties of Nitrophenylporphyrins and Electrosynthesis of Nitrophenyl-Linked Zn Porphyrin Dimers or Arrays”,

, 53, 8600-8609, (2014).

Journal of Porphyrins and Phthalocyanines

46611. Yuanyuan Fang, Mathias O. Senge, Eric Van Caemelbecke, Kevin M. Smith, Craig J. Medforth, Min Zhang and KARL M. KADISH, Grant E-

0680, (University of Houston), “Impact of Substituents and Nonplanarity on Nickel and Copper Porphyrin Electrochemistry: First Observation of a

CuII/CuIII Reaction in Nonaqueous Media”,

, 18, 831-841, (2014).

Inorganic Chemistry

46612. Lina Ye, Zhongping Ou, Deying Meng, Mingzhu Yuan, Yuanyuan Fang and KARL M. KADISH, Grant E-0680, (University of Houston),

“Electrochemistry of Fe(IV) and Mn(IV) Corroles Containing Meso-Dichlorophenyl Substituents and the Use of these Compounds as Catalysts for

the Electroreduction of Dioxygen in Acid Media”,

, 53, 10772-10778, (2014).

Turkish Journal of Chemistry

46613. Jijun Tang, Zhongping Ou, Lina Ye, Minzhu Yuan, Yuanyuan Fang, Zhaoli Xue and KARL M. KADISH, Grant E-0680, (University of

Houston), “Meso-Dichlorophenyl Substituted Co(III) Corrole: A Selective Electrocatalyst for the Two-Electron Reduction of Dioxygen in Acid

Media, X-Ray Crystal Structure Analysis and Electrochemistry”,

, 38, 994-1005, (2014).


46614. Bingbing Gao, Zhongping Ou, Xueyan Chen, Shi Huang, Bihong Li, Yuanyuan Fang and KARL M. KADISH, Grant E-0680, (University of

Houston), “Spectroelectrochemical Characterization of Meso Triaryl-Substituted Mn(IV), Mn(III) and Mn(II) Corroles. Effect of Solvent and

Oxidation State on UV-Visible Spectra and Redox Potentials in Nonaqueous Media”,

, 18, 891-898, (2014).


46615. Songlin Xue, Zhongping Ou, Lina Ye, Guifen Lu, Yuanyuan Fang, Xiaoqin Jiang and KARL M. KADISH, Grant E-0680, (University of

Houston), “Effect of Solvent and Protonation/Deprotonation on Electrochemistry, Spectroelectrochemistry and Electron-Transfer Mechanisms of

N-Confused Tetraarylporphyrins in Nonaqueous Media”,

, 18, 1131-1144,

(2014).


46616. Guifen Lu, Sen Yan, Mengying Shi, Wenhan Yu, Jing Li, Weihua Zhu, Zhongping Ou and KARL M. KADISH, Grant E-0680, (University of

Houston), “A New Class of Rare Earth Tetrapyrrole Sandwich Complexes Containing Corrole and Phthalocyanine Macrocycles: Synthesis,

Physicochemical Characterization and X-Ray Analysis”,

, 21, 2651-2661, (2015).


46617. Zhongping Ou, Xueyan Chen, Lina Ye, Songlin Xue, Yuanyuan Fang, Xiaoqin Jiang and KARL M. KADISH, Grant E-0680, (University of

Houston), “N-Confused Meso-Tetraaryl-Substituted Free-Base Porphyrins: Determination of Protonation and Deprotonation Constants in

Nonaqueous Media”,

, 51, 2441-2413, (2015).


46618. Yuanyuan Fang, Federica Manoj, Lihan Zeng, Rajesh Pudi, Manuela Stefanelli, Roberto Paolesse and KARL M. KADISH, Grant E-0680,

(University of Houston), “Electrochemistry and Spectroelectrochemistry of β-Pyrazino-fused Tetraarylporphyrins in Nonaqueous Media”,

, 19, 251-260, (2015).

Journal

of Porphyrins and Phthalocyanines

46619. Yuanyuan Fang, Yulia G. Gorbunova, Ping Chen, Xiaoqin Jiang, Machima Manowong, Anna A. Sinelshchikova, Yulia Yu Enakieva, Alexander G.

Martynov, Aslan Yu Tsivadze, Alla Bessmertnykh-Lemeune, Christine Stern, Roger Guilard and KARL M. KADISH, Grant E-0680, (University

of Houston), “Electrochemical and Spectroelectrochemical Studies of Diphosphorylated Metalloporphyrins. Generation of a Phlorin Anion

Product”,

, 19, 388-397, (2015).

Inorganic Chemistry

46620. Christina M. Davis, Kei Ohkubo, I-Ting Ho, Zhan Zhang, Masatoshi Ishida, Yuanyuan Fang, Vincent M. Lynch, KARL M. KADISH, Grant E-

0680, (University of Houston), Jonathan L. Sessler and Shunichi Fukuzumi, “Near-Infrared-Induced Electron Transfer of an Uranyl Macrocyclic

Complex Without Energy Transfer to Dioxygen”,

, 54, 3501-3512, (2015).


46621. Guifen Lu, Jing Li, Sen Yan, Cheng He, Mengying Shi, Weihua Zhu, Zhongping Ou and KARL M. KADISH, Grant E-0680, (University of

Houston), “Self-Assembled Organic Nanostructures and Nonlinear Optical Properties of Heteroleptic Corrole−Phthalocyanine Europium Triple-

Decker Complexes”,

, 51, 6757-6760, (2015).

Dyes and Pigments

46622. Guifen Lu, Jing Li, Sen Yan, Weihua Zhu, Zhongping Ou and KARL M. KADISH, Grant E-0680, (University of Houston), “Systhesis and

Characterization of Rare Earth Carrole−Phthalocyanine Heteroleptic Triple-Decker Complexes”,

, 121, 38-45, (2015).


158

46623. R. G. Waruna Jinadasa, Yuanyuan Fang, Yongming Deng, Rohit Deshpande, Xiaoqin Jiang, KARL M. KADISH, Grant E-0680, (University of

Houston) and Hong Wang, “Unsymmetrically Functionalized Benzoporphyrins”, RSC Advances

46624. Kenji Murakami, Pierre-Jean Mattei, Ralph E. Davis, Huiyan Jin, CRAIG D. KAPLAN, Grant A-1763, (Texas A&M University) and Roger D.

Kornberg, “Uncoupling Promoter Opening from Start-Site Scanning”,

, 5, 51489-51492, (2015).

Molecular Cell

46625. Huiyan Jin and CRAIG D. KAPLAN, Grant A-1763, (Texas A&M University), “Relationships of RNA Polymerase II Genetic Interactors to

Transcription Start Site Usage Defects and Growth in Saccharomyces cerevisiae”,

, 59, 1-6, (2015).

Genes, Genomes, Genetics

46626. Eta A. Isiorho, Byung-Sun Jeon, Nam Ho Kim, Hung-Wen Liu and ADRIAN T. KEATINGE-CLAY, Grant F-1712, (The University of Texas at

Austin), “Structural Studies of the Spinosyn Forosaminyltransferase, SpnP”,

, 5, 21-33, (2015).

Biochemistry

46627. Ashish Garg, Xinqiang Xie, ADRIAN T. KEATINGE-CLAY, Grant F-1712, (The University of Texas at Austin), Chaitan Khosla and David E.

Cane, “Elucidation of the Cryptic Epimerase Activity of Redox-Inactive Ketoreductase Domains from Modular Polyketide Synthases by Tandem

Equilibrium Isotope Exchange”,

, 53, 4292-4301, (2014).


46628. Glen Gay, Drew T. Wagner, ADRIAN T. KEATINGE-CLAY, Grant F-1712, (The University of Texas at Austin) and Darren C. Gay, “Rapid

Modification of the pET-28 Expression Vector for Ligation Independent Cloning Using Homologous Recombination in Saccharomyces cerevisiae”,

, 136, 10190-10193, (2014).

Plasmid

46629. Christopher D. Fage, Eta A. Isiorho, Yungnan Liu, Drew T. Wagner, Hung-wen Liu and ADRIAN T. KEATINGE-CLAY, Grant F-1712, (The

University of Texas at Austin), “The Structure of SpnF, a Standalone Enzyme that Catalyzes [4 + 2] Cycloaddition”,

, 76, 66-71, (2014).

Nature Chemical Biology

46630. Mauro L. Mugnai, Yue Shi, ADRIAN T. KEATINGE-CLAY, Grant F-1712, (The University of Texas at Austin) and Ron Elber, “Molecular

Dynamics Studies of Modular Polyketide Synthase Ketoreductase Stereospecificity’,

, 11,

256-258, (2015).

Biochemistry

46631. Eric W. Frey, Jingqiang Li, Sithara S. Wijerantne and CHING-HWA KIANG, Grant C-1632, (Rice University), “Reconstructing Multiple Free

Energy Pathways of DNA Stretching from Single Molecule Experiments”,

, 54, 2346-2359, (2015).


46632. Jingqiang Li, Sithara S. Wijeratne, Xiangyun Qui and CHING-HWA KIANG, Grant C-1632, (Rice University), “DNA Under Force: Mechanics,

Electrostatics and Hydration”,

, 119, 5132-5135, (2015).

Nanomaterials

46633. Mateusz Borkowski, Piotr Morzyński, Roman Ciurylo, Paul S. Julienne, Mi Yan, Brian J. DeSalvo and THOMAS C. KILLIAN, Grant C-1844,

(Rice University), “Mass Scaling and Nonadiabatic Effects in Photoassociation Spectroscopy of Ultracold Strontium Atoms”,

, 5, 246-267, (2015).

Physical Review A

46634. Andrew L. Cooksy, C. A. Gottlieb, THOMAS C. KILLIAN, Grant C-1844, (Rice University), P. Thaddeus, Nimesh A. Patel, Ken H. Young and

M. C. McCarthy, “Vibrationally Excited C4H”,

,

90, 032713(1-14), (2014).

The Astrophysical Journal Supplement Series

46635. David R. Nanyes, Sarah E. Junco, Alexander B. Taylor, Angela K. Robinson, Nicolle L. Patterson, Ambika Shivarajpur, Jonathan Halloran, Seth

M. Hale, Yogeet Kaur, P. John Hart and CHONGWOO A. KIM, Grant AQ-1813, (The University of Texas Health Science Center at San

Antonio), “Multiple Polymer Architectures of Human Polyhomeotic Homolog 3 Sterile Alpha Motif”,

, 216, 30(1-13), (2015).

Proteins

46636. Katie Schaukowitch, Jae-Yeol Joo, Xihiu Liu, Jonathan K. Watts, Carlos Martinez and TAE-KYUNG KIM, Grant I-1786, (The University of

Texas Southwestern Medical Center), “Enhancer RNA Facilitates NELF Release from Immediate Early Genes”,

, 82, 2823-2830, (2014).

Molecular Cell

46637. Seung-Kyoon Kim, Hosuk Lee, Kyumin Han, Sang Cheol Kim, Yoonjung Choi, Sang-Wook Park, Geunu Bak, Younghoon Lee, Jung Kyoon Choi,

TAE-KYUNG KIM, Grant I-1786, (The University of Texas Southwestern Medical Center), Yong-Mahn Han and Daeyoup Lee, “SET7/9

Methylation of the Pluripotency Factor LIN28A Is a Nucleolar Localization Mechanism that Blocks let-7 Biogenesis in Human ESCs”,

, 56, 29-42, (2014).

Cell Stem

Cell

46638. Yujun Yang and DOUGLAS J. KLEIN, Grant BD-0894, (Texas A&M University at Galveston), “Comparison Theorems on Resistance Distances

and Kirchhoff Indices of S, T-Isomers”,

, 15, 735-749, (2014).

Discrete Applied Mathmetics

46639. DOUGLAS J. KLEIN, Grant BD-0894, (Texas A&M University at Galveston), “Ante in Galveston, Graph Embeddings, Combinatorial and

Gaussian Curvatures”,

, 175, 87-93, (2014).

Ante Graovac – Life and Works

46640. DOUGLAS J. KLEIN, Grant BD-0894, (Texas A&M University at Galveston), D. Bhattacharya, A. Panda and L. L. Griffin, “Adamantyl Super-

Structures: Hyper-Adamantane, Hyper-Hyper-Adamantane, Toward Fractality – and More”,

, 225-242, (2014).

International Journal of Chemical Modeling

46641. D. Bhattacharya, DOUGLAS J. KLEIN, Grant BD-0894, (Texas A&M University at Galveston), J. M. Oliva, L. L. Griffin, D. R. Alcoba and G.

E. Massaccesi, “Icosahedral Symmetry Super-Carborane and Beyond”,

, 6, 221-

230, (2015).

Chemical Physics Letters, 616-617, 16-19, (2014).

159

46642. Yujun Yang and DOUGLAS J. KLEIN, Grant BD-0894, (Texas A&M University at Galveston), “Resistance Distances in Composite Graphs”,

Journal of Physics A: Mathematical and Theoretical

46643. DOUGLAS J. KLEIN, Grant BD-0894, (Texas A&M University at Galveston) and Bholanath Mandal, “Local Symmetries for Molecular

Graphs”,

, 47, 375203(1-20), (2014).

MATCH Communications in Mathematical and in Computer Chemistry

46644. Alexandru T. Balaban, Debojit Bhattacharya and DOUGLAS J. KLEIN, Grant BD-0894, (Texas A&M University at Galveston), “Valence

Isomerizations of Bicyclo[4.2.0]Octatriene or Bicyclo[6.2.0]Decatetraene and of Their Hetero-Analogs: A Computational Study”,

, 74, 247-258, (2015).

International

Journal of Chemical Modeling

46645. Debojit Bhattacharya, DOUGLAS J. KLEIN, Grant BD-0894, (Texas A&M University at Galveston) and Josep M. Oliva, “Carborane Super-

Nano-Tubes”,

, 6, 201-220, (2015).


46646. Yujin Yang and DOUGLAS J. KLEIN, Grant BD-0894, (Texas A&M University at Galveston), “A Note on the Kirchhoff and Additive Degree-

Kirchhoff Indices of Graphs”,

, 634, 71-76, (2015).

Zeitschrift für Naturforschung

46647. Bryn M. Owen, Xunshan Ding, Donald A. Morgan, Katie Colbert Coate, Angie L. Bookout, Kamal Rahmouni, STEVEN A. KLIEWER, Grant I-

1558, (The University of Texas Southwestern Medical Center) and David J. Mangelsdorf, “FGF21 Acts Centrally to Induce Sympathetic Nerve

Activity, Energy Expenditure and Weight Loss”,

, 70, 459-463, (2015).

Cell Metabolism

46648. Kathleen R. Markan, Meghan C. Naber, Magdalene K. Ameka, Maxwell D. Anderegg, David J. Mangelsdorf, STEVEN A. KLIEWER, Grant I-

1558, (The University of Texas Southwestern Medical Center), Moosa Mohammadi and Matthew J. Potthoff, “Circulating FGF21 Is Liver Derived

and Enhances Glucose Uptake During Refeeding and Overfeeding”,

, 20, 670-677, (2014).

Diabetes

46649. Rucha Patel, Angie L. Bookout, Lilia Magomedova, Bryn M. Owen, Giulia P. Consiglio, Makoto Shimizu, Yuan Zhang, David J. Mangelsdorf,

STEVEN A. KLIEWER, Grant I-1558, (The University of Texas Southwestern Medical Center) and Carolyn L. Cummins, “Glucocorticoids

Regulate the Matabolic Hormone FGF21 in a Feed-Forward Loop”,

, 63, 4057-4063, (2014).

Molecular Endocrinology

46650. Bryn M. Owen, David J. Mangelsdorf and STEVEN A. KLIEWER, Grant I-1558, (The University of Texas Southwestern Medical Center),

“Tissue-Specific Actions of the Metabolic Hormones FGF15/19 and FGF21”,

, 29, 213-223, (2015).

Trends in Endocrinology and Metabolism

46651. Zhu Wang, Jonathan Stoltzfus, Young-jai You, Najju Ranjit, Hao Tang, Yang Xie, James B. Lok, David J. Mangelsdorf and STEVEN A.

KLIEWER, Grant I-1558, (The University of Texas Southwestern Medical Center), “The Nuclear Receptor DAF-12 Regulates Nutrient

Metabolism and Reproductive Growth in Nematodes”,

, 26, 22-29, (2015).

PLoS Genetics

46652. Takeshi Katafuchi, Daria Esterházy, Andrew Lemoff, Xunshan Ding, Varun Sondhi, STEVEN A. KLIEWER, Grant I-1558, (The University of

Texas Southwestern Medical Center), Hamid Mirzaei and David J. Mangelsdorf, “Detection of FGF15 in Plasma by Stable Isotope Standards and

Capture by Anti-Peptide Antibodies and Targeted Mass Spectrometry”,

, 11, e1005027(1-18), (2015).

Cell Metabolism

46653. CHE MING KO, Grant A-1358, (Texas A&M University), Taesoo Song, Feng Li, Vincenzo Greco and Salvatore Plumari, “Partonic Mean-Field

Effects on Matter and Antimatter Elliptic Flows”,

, 21, 898-904, (2015).

Nuclear Physics A

46654. Taesoo Song, Su Houng Lee, Kenji Morita and CHE MING KO, Grant A-1358, (Texas A&M University), “Free Energy Versus Internal Engery

Potential for Heavy Quark Systems at Finite Temperature”

, 928, 234-246, (2014).

Nuclear Physics A

46655. Taesoo Song and CHE MING KO, Grant A-1358, (Texas A&M University), “Modifications of the Pion-Production Threshold in the Nuclear

Medium in Heavy Ion Collisions and the Nuclear Symmetry Energy”,

, 931, 607-611, (2014).

Physical Review C

46656. Taesoo Song, CHE MING KO, Grant A-1358, (Texas A&M University) and Su Houng Lee, “Quarkonium Formation Time in Relativistic Heavy-

Ion Collisions”,

, 91, 014901(1-9), (2015).

Physical Review C

46657. Hamid Teimouri and ANATOLY B. KOLOMEISKY, Grant C-1559, (Rice University), “Development of Morphogen Gradient: The Role of

Dimension and Discreteness”,

, 91, 044909(1-5), (2015).


46658. ANATOLY B. KOLOMEISKY, Grant C-1559, (Rice University), Xintian Feng and Anna I. Krylov, “A Simple Kinetic Model for Singlet

Fission: A Role of Electronic and Entropic Contributions to Macroscopic Rates”,

, 140, 085102(1-14), (2014).


46659. Xin Li and ANATOLY B. KOLOMEISKY, Grant C-1559, (Rice University) “A New Theoretical Approach to Analyze Complex Processes in

Cytoskeleton Proteins”,

, 118, 5188-5195, (2014).


46660. Xin Li, ANATOLY B. KOLOMEISKY, Grant C-1559, (Rice University) and Angelo Valleriani, “Pathway Structure Determination in Complex

Stochastic Networks with Non-Exponential Dwell Times”,

, 118, 2966-2972, (2014).


46661. Alexandre Esadze, Catherine A. Kemme, ANATOLY B. KOLOMEISKY, Grant C-1559, (Rice University) and Junji Iwahara, “Positive and

Negative Impacts of Nonspecific Sites During Target Location by a Sequence-Specific DNA-Binding Protein: Origin of the Optimal Search at

Physiological Ionic Strength”,

, 140, 184102(1-6), (2014).

Nucleic Acids Research, 42, 7039-7046, (2014).

160

46662. Xin Li, ANATOLY B. KOLOMEISKY, Grant C-1559, (Rice University) and Angelo Valleriani, “Stochastic Kinetics on Networks: When Slow

is Fast”, The Journal of Physical Chemistry B

46663. Xin Li and ANATOLY B. KOLOMEISKY, Grant C-1559, (Rice University), “Theoretical Analysis of Microtubule Dynamics at All Times”,

, 118, 10419-10425, (2014).


46664. Xintian Feng, ANATOLY B. KOLOMEISKY, Grant C-1559, (Rice University) and Anna I. Krylov, “Dissecting the Effect of Morphology on

the Rates of Singlet Fission: Insights from Theory”,

, 118, 13777-13784, (2014).


46665. Shota Ushiba, Satoru Shoji, Kyoko Masui, JUNICHIRO KONO, Grant C-1509, (Rice University) and Satoshi Kawata, “Direct Laser Writing of

3D Architectures of Aligned Carbon Nanotubes”,

, 118, 19608-19617, (2014).

Advanced Materials

46666. Shota Ushiba, Jordan Hoyt, Kyoko Masui, JUNICHIRO KONO, Grant C-1509, (Rice University), Satoshi Kawata and Satoru Shoji,

“Macroscopic Ensembles of Aligned Carbon Nanotubes in Bubble Imprints Studied by Polarized Raman Microscopy”,

, 26, 5653-5657, (2014).

Journal of Nanomaterials

46667. R. R. Hartmann, JUNICHIRO KONO, Grant C-1509, (Rice University) and M. E. Portnoi, “Terahertz Science and Technology of Carbon

Nanomaterials”,

,

632501(1-7), (2014).

Nanotechnology

46668. Y. Sano, I. Kawayama, M. Tabata, K. A. Salek, H. Murakami, M. Wang, R. Vajtai, P. M. Ajayan, JUNICHIRO KONO, Grant C-1509, (Rice

University) and M. Tonouchi, “Imaging Molecular Adsorption and Desorption Dynamics on Graphene Using Terahertz Emission Spectroscopy”,

, 25, 322001(1-16), (2014).

Scientific Reports

46669. Ciyuan Qiu, Weilu Gao, Robert Vajtai, Pulickel M. Ajayan, JUNICHIRO KONO, Grant C-1509, (Rice University) and Qianfan Xu, “Efficient

Modulation of 1.55 μm Radiation with Gated Graphene on a Silicon Microring Resonator”,

, 4, 6046(1-5), (2014).

Nano Letters

46670. Hagen Telg, Erik H. Hároz, Juan G. Duque, Xiaomin Tu, Constantine Y. Khripin, Jeffrey A. Fagan, Ming Zheng, JUNICHIRO KONO, Grant C-

1509, (Rice University) and Stephen K. Doorn, “Diameter Dependence of TO Phonon Frequencies and the Kohn Anomaly in Armchair Single-Wall

Carbon Nanotubes”,

, 14, 6811-6815, (2014).

Physical Review B

46671. Lyubov V. Titova, Cary L. Pint, Qi Zhang, Robert H. Hauge, JUNICHIRO KONO, Grant C-1509, (Rice University) and Frank A. Hegmann,

“Generation of Terahertz Radiation by Optical Excitation of Aligned Carbon Nanotubes”,

, 90, 245422(1-7), (2014).

Nano Letters

46672. Erik H. Hároz, Juan G. Duque, Eduardo B. Barros, Hagen Telg, Jeffrey R. Simpson, Angela R. Hight Walker, Constantine Y. Khripin, Jeffrey A.

Fagan, Xiaomin Tu, Ming Zheng, JUNICHIRO KONO, Grant C-1509, (Rice University) and Stephen K. Doorn, “Asymmetric Excitation

Profiles in the Resonance Raman Response of Armchair Carbon Nanotubes”,

, 15, 3267-3272, (2015).

Physical Review B

46673. Yixuan Yu, Avni Jain, Adrein Guillaussier, Vikas Reddy Voggu, Thomas M. Truskett, Detlef-M. Smilgies and BRIAN A. KORGEL, Grant F-

1464, (The University of Texas at Austin), “Nanocrystal Superlattices that Exhibit Improved Order on Heating: An Example of Inverse Melting?”,

, 91, 205446(1-11), (2015).

Faraday Discussions

46674. Brian W. Goodfellow, Yixuan Yu, Christian A. Bosoy, Detlet-M. Smilgies and BRIAN A. KORGEL, Grant F-1464, (The University of Texas at

Austin), “The Role of Ligand Packing Frustration in Body-Centered Cubic (bcc) Superlattices of Colloidal Nanocrystals”,

, 181, 181-192, (2015).

The Journal of Physical

Chemistry Letters

46675. Raffaello Mazzaro, Mirko Locritani, Jennifer K. Molloy, Marco Montalti, Yixuan Yu, BRIAN A. KORGEL, Grant F-1464, (The University of

Texas at Austin), Giacomo Bergamini, Vittorio Morandi and Paola Ceroni, “Photoinduced Processes Between Pyrene-Functionalized Silicon

Nanocrystals and Carbon Allotropes”,

, 6, 2406-2412, (2015).


46676. Yixuan Yu, Clare E. Rowland, Richard D. Schaller and BRIAN A. KORGEL, Grant F-1464, (The University of Texas at Austin), “Synthesis and

Ligand Exchange of Thiol-Capped Silicon Nanocrystals”,

, 27, 4390-4397, (2015).

Langmuir

46677. Yixuan Yu, Brian W. Goodfellow, Michael R. Rasch, Christian Bosoy, Detlef-M. Smilgies and BRIAN A. KORGEL, Grant F-1464, (The

University of Texas at Austin), “Role of Halides in the Ordered Structure Transitions of Heated Gold Nanocrystal Superlattices”,

, 31, 6886-6893, (2015).

Langmuir

46678. Yixuan Yu and BRIAN A. KORGEL, Grant F-1464, (The University of Texas at Austin), “Controlled Styrene Monolayer Capping of Silicon

Nanocrystals by Room Temperature Hydrosilylation”,

, 31,

6924-6932, (2015).

Langmuir

46679. Maksym V. Kovalenko, Liberato Manna, Andreu Cabot, Zeger Hens, Dmitri V. Talapin, Cheri R. Kagan, Victor I. Klimov, Andrey L. Rogach,

Peter Reiss, Delia J. Milliron, Philippe Guyot-Sionnest, Gerasimos Konstantatos, Wolfgang J. Parak, Taeghwan Hyeon, BRIAN A. KORGEL,

Grant F-1464, (The University of Texas at Austin), Christopher B. Murray and Wolfgang Heiss, “Prospects of Nanoscience with Nanocrystals”,

, 31, 6532-6537, (2015).

ACS Nano, 9, 1012-1057, (2015).

161

46680. C. Jackson Stolle, Richard D. Schaller and BRIAN A. KORGEL, Grant F-1464, (The University of Texas at Austin), “Efficient Carrier

Multiplication in Colloidal CulnSe2 Nanocrystals”, The Journal of Physical Chemistry Letters

46681. Timothy D. Bogart, Xiaotang Lu, Meng Gu, Chongmin Wang and BRIAN A. KORGEL, Grant F-1464, (The University of Texas at Austin),

“Enhancing the Lithiation Rate of Silicon Nanowires by the Inclusion of Tin”,

, 5, 3169-3174, (2014).

RSC Advances

46682. Mirko Locritani, Yixuan Yu, Giacomo Bergamini, Massimo Baroncini, Jennifer K. Molloy, BRIAN A. KORGEL, Grant F-1464, (The University

of Texas at Austin) and Paola Ceroni, “Silicon Nanocrystals Functionalized with Pyrene Units: Efficient Light-Harvesting Antennae with Bright

Near-Infrared Emission”,

, 4, 42022-42028, (2014).


46683. Vivek Singh, Yixuan Yu, Qi-C. Sun, BRIAN A. KORGEL, Grant F-1464, (The University of Texas at Austin) and Prashant Nagpal, “Pseudo-

direct Bandgap Transitions in Silicon Nanocrystals: Effects on Optoelectronics and Thermoelectrics”,

, 5, 3325-3329, (2014).

Nanoscale

46684. Anne-Cécile Lesage, Jie Yao, Fazle Hussain and DONALD J. KOURI, Grant E-0608, (University of Houston), “Low-Frequency Reflection-Data

Augmentation by an Inpainting Method: 1D Acoustic Media”,

, 6, 14643-14647, (2014).

Geophysics

46685. Jie Yao, Anne-Cécile Lesage, Bernhard G. Bodmann, Fazle Hussain and DONALD J. KOURI, Grant E-0608, (University of Houston), “Inverse

Scattering Theory: Inverse Scattering Series Method for One Dimensional Non-Compact Support Potential”,

, 80, 4(1-15), (2015).

Journal of Mathematical Physics

46686. Ester J. Ocola, Hee Won Shin and JAAN LAANE, Grant A-0396, (Texas A&M University), “Infrared and Raman Spectra and Theoretical

Calculations for Benzocyclobutane in its Electronic Ground State”,

, 55,

123512(1-15), (2014).

Spectrachimica Acta Part A: Molecular and Biomolecular Spectroscopy

46687. Hong-Li Sheu, Niklas Meinander and JAAN LAANE, Grant A-0396, (Texas A&M University), “Infrared and Raman Spectra, Theoretical

Calculations, Conformations and Two-Dimensional Potential Energy Surface of 2-Cyclopenten-1-One Ethylene Ketal”,

, 136,

58-63, (2015).


Chemistry A

46688. Hye Jin Chun, Miklas Meinander, John R. Villarreal and JAAN LAANE, Grant A-0396, (Texas A&M University), “Vibrational Spectra,

Theoretical Calculations and Two-Dimensional Potential Energy Surface for the Ring-Puckering Vibrations of 2,4,7-Trioxa[3.3.0]Octane”,

, 119, 1478-1485, (2015).

The

Journal of Physical Chemistry A

46689. Hong-Li Sheu, Praveenkumar Boopalachandran, Sunghwan Kim and JAAN LAANE, Grant A-0396, (Texas A&M University), “Infrared, Raman

and Ultraviolet Absorption Spectra and Theoretical Calculations and Structure of 2,3,5,6-Tetrafluoropyridine in its Ground and Excited Electronic

States”,

, 119, 410-417, (2015).

Chemical Physics

46690. Yingnan Liu, Rudresh Ghosh, Di Wu, Ariel Ismach, Rodney Ruoff and KEJI LAI, Grant F-1814, (The University of Texas at Austin),

“Mesoscale Imperfections in MoS2 Atomic Layers Grown by a Vapor Transport Technique”,

, 456, 28-33, (2015).

Nano Letters

46691. Joon-Seok Kim, Yingnan Liu, Weinan Zhu, Seohee Kim, Di Wu, Li Tao, Ananth Dodabalapur, KEJI LAI, Grant F-1814, (The University of

Texas at Austin) and Deji Akinwande, “Toward Air-Stable Multilayer Phosphorene Thin-Films and Transistors”,

, 14, 4682-4686, (2014).

Scientific Reports

46692. Jens Adamczak and DAVID L. LAMBERT, Grant F-0634, (The University of Texas at Austin), “Carbon and Oxygen Abundances Across the

Hertzsprung Gap”,

, 5, 8989(1-7),

(2015).

The Astrophysical Journal

46693. Kim A. Venn, Thomas H. Puzia, Mike Divell, Stephanie Côté, DAVID L. LAMBERT, Grant F-0634, (The University of Texas at Austin) and

Else Starkenburg, “Searching for Dust Around Hyper Metal Poor Stars”,

, 791, 58(1-12), (2014).


46694. N. Kameswara Rao, DAVID L. LAMBERT, Grant F-0634, (The University of Texas at Austin), Vincent M. Woolf and B. P. Hema, “High-

Resolution Optical Spectroscopy of the R Coronae Borealis Star V532 Ophiuchi at Maximum Light”,

, 791, 98(1-9), (2014).

Publications of the Astronomical Society of

the Pacific

46695. Gajendra Pandey, N. Kameswara Rao, C. Simon Jeffery and DAVID L. LAMBERT, Grant F-0634, (The University of Texas at Austin), “On the

Binary Helium Star Dy Centauri: Chemical Composition and Evolutionary State”,

, 126, 813-820, (2014).


46696. Leonid S. Lyubimkov, DAVID L. LAMBERT, Grant F-0634, (The University of Texas at Austin), Sergey A. Korotin, Tamara M. Rachkovskaya

and Dmitry B. Poklad, “Carbon Abundance and the N/C Ratio in Atmospheres of A-, F- and G-Type Supergiants and Bright Giants”,

, 793, 76(1-17), (2014).

Monthly

Notices of the Royal Astronomical Society

46697. A. M. Ritchey, S. R. Federman and DAVID L. LAMBERT, Grant F-0634, (The University of Texas at Austin), “The C14N/C15N Ratio in Diffuse

Molecular Clouds”,

, 446, 3447-3460, (2015).

The Astrophysical Journal Letters

46698. N. Kameswara Rao and DAVID L. LAMBERT, Grant F-0634, (The University of Texas at Austin), “Mid-Infrared Variations of R Coronae

Borealis Stars”,

, 804, L3(1-6), (2015).

Monthly Notices of the Royal Astronomical Society, 447, 3664-3677, (2015).

162

46699. ALAN M. LAMBOWITZ, Grant F-1607, (The University of Texas at Austin) and Marlene Belfort, “Mobile Bacterial Group II Introns at the

Crux of Eukaryotic Evolution”, Microbiology Spectrum

46700. Lydia Kisley and CHRISTY F. LANDES, Grant C-1787, (Rice University), “Molecular Approaches to Chromatography Using Single Molecule

Spectroscopy”,

, 3(1), MDNA3-0050, (2014).


46701. Drew M. Dolino, David Cooper, Swarna Ramaswamy, Henriette Jaurich, CHRISTY F. LANDES, Grant C-1787, (Rice University) and Vasanthi

Jayaraman, “Structural Dynamics of the Glycine-Binding Domain of the N-Methyl-D-Aspartate Receptor”,

, 87, 83-98, (2015).


46702. Zhongjian Hu, Takuji Adachi, Ryan Haws, Bo Shuang, Robert J. Ono, Christopher W. Bielawski, CHRISTY F. LANDES, Grant C-1787, (Rice

University), Peter J. Rossky and David A. Vanden Bout, “Excitonic Energy Migration in Conjugated Polymers: The Critical Role of Interchain

Morphology”,

,

290, 797-804, (2015).


46703. Bo Shuang, David Cooper, J. Nick Taylor, Lydia Kisley, Jixin Chen, Wenxiao Wang, Chun Biu Li, Tamiki Komatsuzaki and CHRISTY F.

LANDES, Grant C-1787, (Rice University), “Fast Step Transition and State Identification (STaSI) for Discrete Single-Molecule Data Analysis”,

, 136, 16023-16031, (2014).


46704. Lawrence J. Tauzin, Bo Shuang, Lydia Kisley, Andrea P. Mansur, Jixin Chen, Al de Leon, Rigoberto C. Advincula and CHRISTY F. LANDES,

Grant C-1787, (Rice University), “Charge-Dependent Transport Switching of Single Molecular Ions in a Weak Polyelectrolyte Multilayer”,

, 5, 3157-3161, (2014).

Langmuir

46705. Jixin Chen, Nitesh K. Poddar, Lawrence J. Tauzin, David Cooper, Anatoly B. Kolomeisky and CHRISTY F. LANDES, Grant C-1787, (Rice

University), “Single-Molecule FRET Studies of HIV TAR−DNA Hairpin Unfolding Dynamics”,

, 30, 8391-8399, (2014).


46706. Chad P. Byers, Benjamin S. Hoener, Wei-Shun Chang, Mustafa Yorulmaz, Stephan Link and CHRISTY F. LANDES, Grant C-1787, (Rice

University), “Single-Particle Spectroscopy Reveals Heterogeneity in Electrochemical Tuning of the Localized Surface Plasmon”,

, 118, 12130-

12139, (2014).

The Journal of


46707. Adelphe M. Mfuh, Yu Zhang, David E. Stephens, Anh X.T. Vo, Hadi D. Arman and OLEG V. LARIONOV, Grant AX-1788, (The University of

Texas at San Antonio), “Concise Total Synthesis of Trichodermamides A, B and C Enabled by an Efficient Construction of the 1,2-Oxazadecaline

Core”,

, 118, 14047-14055, (2014).


46708. David E. Stephens, Johant Lakey-Beitia, Gabriel Chavez, Carla Ilie, Hadi D. Arman and OLEG V. LARIONOV, Grant AX-1788, (The

University of Texas at San Antonio), “Experimental and Mechanistic Analysis of the Palladium-Catalyzed Oxidative C8-Selective C−H

Homocoupling of Quinoline N-Oxides”,

, 137, 8050-8053, (2015).


46709. David E. Stephens, Johant Lakey-Beitia, Abdurrahmann C. Atesin, Tülay A. Ateşin, Garbiel Chavez, Hadi D. Arman and OLEG V. LARIONOV,

Grant AX-1788, (The University of Texas at San Antonio), “Palladium-Catalyzed C8-Selective C−H Arylation of Quinoline N-Oxides: Insights

into the Electronic, Steric and Solvation Effects on the Site Selectivity by Mechanistic and DFT Computational Studies”,

, 51, 9507-9510, (2015).

ACS Catalysis

46710. Myong-Chul Koag, Yi Kou, Hala Ouzon-Shubeita and SEONGMIN LEE, Grant F-1741, (The University of Texas at Austin), “Transition-State

Destabilization Reveals How Human DNA Polymerase β Proceeds Across the Chemically Unstable Lesion N7-Methylguanine”,

, 5, 167-

175, (2015).

Nucleic Acids

Research

46711. Fusheng Zhao, Jianbo Zeng, Md Masud Parvez Arnob, Po Sun, Ji Qi, Pratik Motwani, Mufaddal Gheewala, Chien-Hung Li, Andrew Paterson, Uli

Strych, Balakrishnan Raja, Richard C. Willson, John C. Wolfe, T. RANDALL LEE, Grant E-1320, (University of Houston) and Wei-Chuan Shih,

“Monolithic NPG Nanoparticles with Large Surface Area, Tunable Plasmonics and High-Density Internal Hot-Spots”,

, 42, 8755-8766, (2014).

Nanoscale

46712. Crystal A. Young, Sairoong Saowsupa, Audrey Hammack, Andrew A. Tangonan, Piched Anuragudom, Huiping Jia, Andrew C. Jamison, Sukon

Panichphant, Bruce E. Gnade and T. RANDALL LEE, Grant E-1320, (University of Houston), “Synthesis and Characterization of Poly(2,5-

Didecyl-1,4-Phenylene Vinylene), Poly(2,5-Didecyloxy-1,4-Phenylene Vinylene) and Their Alternating Copolymer”,

, 6, 8199-8207,

(2014).

Journal of Applied Polymer

Science

46713. Andrew S. Paterson, Balakrishnan Raja, Gavin Garvey, Arati Kolhatkar, Anna E.V. Hagström, Katerina Kourentze, T. RANDALL LEE, Grant E-

1320, (University of Houston) and Richard C. Willson, “Persistent Luminescence Strontium Aluminate Nanoparticles as Reporters in Lateral Flow

Assays”,

, DOI: 10.1002/APP.41162, (2014).

Analytical Chemistry, 86, 9481-9488, (2014).

163

46714. Xianglin Zhai, Han Ju Lee, Tian Tian, T. RANDALL LEE, Grant E-1320, (University of Houston) and Jayne C. Garno, “Nanoscale Lithography

Mediated by Surface Self-Assembly of 16-[3,5-Bis(Mercaptomethyl)Phenoxy]Hexadecanoic Acid on Au(111) Investigated by Scanning Probe

Microscopy”, Molecules

46715. Jack Deodato C. Jacob, T. RANDALL LEE, Grant E-1320, (University of Houston) and Steven Baldelli, “In Situ Vibrational Study of the

Reductive Desorption of Alkanethiol Monolayers on Gold by Sum Frequency Generation Spectroscopy”,

, 19, 13010-13026, (2014).


46716. Oussama Zenasni, Andrew C. Jamison, Maria D. Marquez and T. RANDALL LEE, Grant E-1320, (University of Houston), “Self-Assembled

Monolayers on Gold Generated from Terminally Perfluorinated Alkanethoils Bearing Propyl Vs. Ethyl Hydrocarbon Spacers”,

,

118, 29126-29134, (2014).

Journal of Fluorine

Chemistry

46717. Thanachai Taka, Chatchawan Changtam, Pak Thaichana, Navakoon Kaewtunjai, Apirchart Suksamrarn, T. RANDALL LEE, Grant E-1320,

(University of Houston) and Wirote Tuntiwechapikul, “Curcuminoid Derivatives Enhance Telomerase Activity in an In Vitro TRAP Assay”,

, 168, 128-136, (2014).


46718. Chien-Hung Li, Andrew C. Jamison, Supparesk Rittikulsittichai, Tai-Chou Lee and T. RANDALL LEE, Grant E-1320, (University of Houston),

“In Situ Growth of Hollow Gold−Silver Nanoshells Within Porous Silica Offers Tunable Plasmonic Extinctions and Enhanced Collo idal Stability”,

, 24, 5242-5246, (2014).


46719. Orawan Khantamat, Chien-Hung Li, Fei Yu, Andrew C. Jamison, Wei-Chuan Shih, Chengzhi Cai and T. RANDALL LEE, Grant E-1320,

(University of Houston), “Gold Nanoshell-Decorated Silicone Surfaces for the Near-Infrared (NIR) Photothermal Destruction of the Pathogenic

Bacterium E. faecalis”,

, 6, 19943-19950, (2014).


46720. Han Ju Lee, Andrew C. Jamison and T. RANDALL LEE, Grant E-1320, (University of Houston), “Boc-Protected ω-Amino Alkanedithiols

Provide Chemically and Thermally Stable Amine-Terminated Monolayers on Gold”,

, 7, 3981-3993, (2015).

Langmuir

46721. Arati G. Kolhatkar, Chamath Dannongoda, Katerina Kourentzi, Andrew C. Jamison, Ivan Nekrashevich, Archana Kar, Eliedonna Cacao, Ulrich

Strych, Irene Rusakova, Karen S. Martirosyan, Dmitri Litvinov, T. RANDALL LEE, Grant E-1320, (University of Houston) and Richard C.

Willson, “Enzymatic Synthesis of Magnetic Nanoparticles”,

, 31, 2136-2146, (2015).

International Journal of Molecular Sciences

46722. Amin Shakiba, Andrew C. Jamison and T. RANDALL LEE, Grant E-1320, (University of Houston), “Poly(L-lysine) Interfaces via Dual Click

Reactions on Surface-Bound Custom-Designed Dithiol Adsorbates”,

, 16, 7535-7550, (2015).

Langmuir

46723. Feng Hu, Blessy N. Kumpati and XIANGYANG LEI, Grant V-1815, (Lamar University), “Diaminophosphine Oxides as Preligands for Ni-

Catalyzed Suzuki Cross-Coupling Reactions of Aryl Chlorides with Arylboronic Acids”,

, 31, 6154-6163, (2015).

Tetrahedron Letters

46724. Feng Hu and XIANGYANG LEI, Grant V-1815, (Lamar University), “Synthesis of Diaryl Sulfones at Room Temperature: Cu-Catalyzed Cross-

Coupling of Arylsulfonyl Chlorides with Arylboronic Acids”,

, 55, 7215-7218, (2014).

ChemCatChem

46725. Daniel S. Ginsburg, Timi Elvuchio Anlembom, Jianing Wang, Sanket R. Patel, BING LI, Grant I-1713, (The University of Texas Southwestern

Medical Center) and Alan G. Hinnebusch, “NuA4 Links Methylation of Histone H3 Lysines 4 and 36 to Acetylation of Histones H4 and H3”,

, 7, 1539-1542, (2015).

The

Journal of Biological Chemistry

46726. Chun Ruan, Chul-Hwan Lee, Haochen Cui, Sheng Li and BING LI, Grant I-1713, (The University of Texas Southwestern Medical Center),

“Nucleosome Contact Triggers Conformational Changes of Rpd3S Driving High-Affinity H3K36me Nucleosome Engagement”,

, 289, 32656-32670, (2014).

Cell Reports

46727. Yi Wang, Yanling Niu and BING LI, Grant I-1713, (The University of Texas Southwestern Medical Center), “Balancing Acts of SRI and an

Auto-Inhibitory Domain Specify Set2 Function at Transcribed Chromatin”,

, 10,

204-215, (2015).


46728. Cole W. Seifert, Suresh Pindi and GUIGEN LI, Grant D-1361, (Texas Tech University), “Asymmetric Carbamoyl Anion Additions to Chiral N-

Phosphonyl Imines via the GAP Chemistry Process and Stereoselectivity Enrichments”,

, 43, 4881-4892, (2015).


46729. Guanghiu An, Wei Zhou, Xiaokang Xu, Yi Pan and GUIGEN LI, Grant D-1361, (Texas Tech University), “Solution-Phase-Peptide Synthesis

Without Purification of Column Chromatography and Recrystallization by Protecting Amino Acid Esters with Phosphinyl Chloride”,

, 80, 447-452, (2015).

Heterocycles

46730. Guanghui An, Cole Seifert, Hao Sun, Yi Pan and GUIGEN LI, Grant D-1361, (Texas Tech University), “Group-Assisted Purification (GAP) for

Protection of Amino Acids Using N-Phosphonyl Functional Groups”,

,

90, 1405-1418, (2015).

Heterocycles

46731. Bo Jiang, Xing-Jun Tu, Xue Wang, Shu-Jiang Tu and GUIGEN LI, Grant D-1361, (Texas Tech University), “Copper(I)-Catalyzed

Multicomponent Reaction Providing a New Access to Fully Substituted Thiophene Derivatives”,

, 90, 344-356, (2015).

Organic Letters, 16, 3656-3659, (2014).

164

46732. Bo Jiang, Wei Fan, Mu-Yan Sun, Qin Ye, Shu-Liang Wang, Shu-Jiang Tu and GUIGEN LI, Grant D-1361, (Texas Tech University), “Domino

Reaction of Arylglyoxals with Pyrazol-5-Amines: Selective Access to Pyrazolo-Fused 1,7-Naphthyridines, 1,3-Diazocanes and Pyrroles”, The

Journal of Organic Chemistry

46733. Guan-Hua Ma, Bo Jiang, Xing-Jun Tu, Yi Ning, Shu-Jiang Tu and GUIGEN LI, Grant D-1361, (Texas Tech University), “Synthesis of

Isocoumarins with Different Substituted Patterns via Passerini−Aldol Sequence”,

, 79, 5258-5268, (2014).

Organic Letters

46734. Xing-Jun Tu, Wen-Juan Hao, Qin Ye, Shuang-Shuang Wang, Bo Jiang, GUIGEN LI, Grant D-1361, (Texas Tech University) and Shu-Jiang Tu,

“Four-Component Bicyclization Approaches to Skeletally Diverse Pyrazolo[3,4-b]Pyridine Derivatives”,

, 16, 4504-4507, (2014).


46735. Zheng Yang, Bo Jiang, Wen-Juan Hao, Peng Zhou, Shu-Jiang Tu and GUIGEN LI, Grant D-1361, (Texas Tech University), “Synthesis of

Enaminones and Their Difluoroboron Complexes Through Domino Aryl Migration”,

, 79,

11110-11118, (2014).


46736. Jian-Bo Xie, Siqi Lin, Jian Luo, Jianbin Wu, Timothy R. Winn and GUIGEN LI, Grant D-1361, (Texas Tech University), “Asymmetric Boron

Conjugate Addition to α,β-Unsaturated Carbonyl Compounds Catalyzed by CuOTf/Josiphos Under Non-Alkaline Conditions”,

, 51, 1267-1270, (2015).

Organic Chemistry

Frontiers

46737. Yi Ning, Wei Fan, Wen-Juan Hao, Mu-Yan Sun, Bo Jiang, Shu-Jiang Tu and GUIGEN LI, Grant D-1361, (Texas Tech University), “Domino

[3+2+1] Heteroannulation for Stereoselective Synthesis of Anti-Pyrazolo[3,4-d][1,3]Oxazines”,

, 2, 42-46, (2015).

Heterocycles

46738. Xuesong Wu, Ke Yang, Yan Zhao, Hao Sun, GUIGEN LI, Grant D-1361, (Texas Tech University) and Haibo Ge, “Cobalt-Catalysed Site-

Selective Intra- and Intermolecular Dehydrogenative Amination of Unactivated sp3 Carbons”,

, 91, 815-823, (2015).


46739. Zheng Yang, Wen-Juan Hao, Hai-Wei Xu, Shu-Liang Wang, Bo Jiang, GUIGEN LI, Grant D-1361, (Texas Tech University) and Shu-Jiang Tu,

“Base-Promoted Transannulation of Heterocyclic Enamines and 2,3-Epoxypropan-1-Ones: Regio- and Steroselective Synthesis of Fused Pyridines

and Pyrroles”,

, 6, 6462(1-10), (2015).


46740. Yuan-Yuan Pan, Ya-Nan Wu, Zhen-Zhen Chen, Wen-Juan Hao, GUIGEN LI, Grant D-1361, (Texas Tech University), Shu-Jiang Tu and Bo

Jiang, “Synthesis of 3-Iminoindol-2-Amines and Cyclic Enaminones via Palladium-Catalyzed Isocyanide Insertion-Cyclization”,

, 80, 2781-2789, (2015).

The Journal of

Organic Chemistry

46741. Chang Shu, Xin Li and PINGWEI LI, Grant A-1816, (Texas A&M University), “The Mechanism of Double-Stranded DNA Sensing Through the

cGAS-STING Pathway”,

, 80, 5764-5770, (2015).

Cytokine and Growth Factor Reviews

46742. CMS Collaboration, WEI LI, Grant C-1845, (Rice University), “Evidence for Collective Multiparticle Correlations in p-Pb Collisions”,

, 25, 641-648, (2014).

Physical

Review Letters

46743. CMS Collaboration, WEI LI, Grant C-1845, (Rice University), “Nuclear Effects on the Transverse Momentum Spectra of Charged Particles in p-

Pb Collisions at SNN= 5.02 TeV”

, 115, 012301(1-17), (2015).

The European Physical Journal C

46744. CMS Collaboration, WEI LI, Grant C-1845, (Rice University), “Measurement of Prompt ψ(2S) to J/ψ Yield Ratios in Pb-Pb and p-p Collisions at

SNN = 2.76 TeV”,

, 75, 237(1-25), (2015).


46745. CMS Collaboration, WEI LI, Grant C-1845, (Rice University), “Study of Z Production in PbPb and pp Collisions at SNN = 2.76 TeV in the

Dimuon and Dielectron Decay Channels”,

, 113, 262301(1-15), (2014).

Journal of High Energy Physics

46746. CMS Collaboration, WEI LI, Grant C-1845, (Rice University), “Long-Range Two-Particle Correlations of Strange Hadrons with Charged

Particles in pPb and PbPb Collisions at LHC Energies”,

, DOI: 10.1007/JHEP03, (2015).

Physics Letters B

46747. CMS Collaboration, WEI LI, Grant C-1845, (Rice University), “Measurement of Jet Fragmentation in PbPb and pp Collisions at SNN = 2.76 TeV”,

, 742, 200-224, (2015).

Physical Review C

46748. Yanwen Wu, Chengdong Zhang, N. Mohammadi Estakhri, Yang Zhao, Jisun Kim, Matt Zhang, Xing-Xiang Liu, Greg K. Pribil, Andrea Alù, Chih-

Kang Shih and XIAOQIN (ELAINE) LI, Grant F-1662, (The University of Texas at Austin), “Intrinsic Optical Properties and Enhanced

Plasmonic Response of Epitaxial Silver”,

, 90, 024908(1-20), (2014).

Advanced Materials

46749. P. W. Mengyan, ROGER L. LICHTI, Grant D-1321, (Texas Tech University), B. B. Baker and G. Jayarathna, “Magnetic Order and Muon

Motion in VO2”,

, 26, 6106-6110, (2014).

Journal of Physics: Conference Series

46750. R. B. L. Vieira, R. C. Vilão, H. V. Alberto, J. M. Gil, A. Weidinger, B. B. Baker, P. W. Mengyan and ROGER L. LICHTI, Grant D-1321, (Texas

Tech University), “High-Field Study of Muonium States in HfO2 and ZrO2”,

, 551, 012017(1-6), (2014).

Journal of Physics: Conference Series

46751. B. R. Carroll, ROGER L. LICHTI, Grant D-1321, (Texas Tech University), P. W. Mengyan, B. B. Baker, Y. G. Celebi, P. J. C. King, K. H.

Chow and I. Yonenaga, “Spectroscopic Identification of Shallow Muonium Acceptors in Si0.06Ge0.94”,

, 551, 012048(1-6), (2014).

Applied Physics Letters, 105, 122101(1-4),

(2014).

165

46752. Sean P. McCormick, Michael J. Moore and PAUL A. LINDAHL, Grant A-1170, (Texas A&M University), “Detection of Labile Low-Molecular-

Mass Transition Metal Complexes in Mitochondria”, Biochemistry

46753. Mrinmoy Chakrabarti, Mirza Nofil Barlas, Sean P. McCormick, Lora S. Lindahl and PAUL A. LINDAHL, Grant A-1170, (Texas A&M

University), “Kinetics of Iron Import into Developing Mouse Organs Determined by a Pup-Swapping Method”,

, 54, 3442-3453, (2015).

The Journal of Biological

Chemistry

46754. Mrinmoy Chakrabarti, Allison L. Cockrell, Jinkyu Park, Sean P. McCormick, Lora S. Lindahl and PAUL A. LINDAHL, Grant A-1170, (Texas

A&M University), “Speciation of Iron in Mouse Liver During Development, Iron Deficiency, IRP2 Deletion and Inflammatory Hepatitis”,

, 290, 520-528, (2015).

Metallomics

46755. Wei-Shun Chang, Fangfang Wen, Debadi Chakraborty, Man-Nung Su, Yue Zhang, Bo Shuang, Peter Nordlander, John E. Sader, Naomi J. Halas

and STEPHAN LINK, Grant C-1664, (Rice University), “Tuning the Acoustic Frequency of a Gold Nanodisk Through its Adhesion Layer”,

, 7, 93-101, (2015).


46756. Mustafa Yorulmaz, Sara Nizzero, Anneli Hoggard, Lin-Yung Wang, Yi-Yu Cai, Man-Nung Su, Wei-Shun Chang and STEPHAN LINK, Grant

C-1664, (Rice University), “Single-Particle Absorption Spectroscopy by Photothermal Contrast”,

, 6, 7022(1-8), (2015).

Nano Letters

46757. Jihyeon Yeom, Bongjun Yeom, Henry Chan, Kyle W. Smith, Sergio Dominguez-Medina, Joong Hwan Bahng, Gongpu Zhao, Wei-Shun Chang,

Sung-Jin Chang, Andrey Chuvilin, Dzmitry Melnikau, Andrey L. Rogach, Peijun Zhang, STEPHAN LINK, Grant C-1664, (Rice University), Petr

Král and Nicholas A. Kotov, “Chiral Templating of Self-Assembling Nanostructures by Circularly Polarized Light”,

, 15, 3041-3047, (2015).

Nature Materials

46758. Chad P. Byers, Benjamin S. Hoener, Wei-Shun Chang, Mustafa Yorulmaz, STEPHAN LINK, Grant C-1664, (Rice University) and Christy F.

Landes, “Single-Particle Spectroscopy Reveals Heterogeneity in Electrochemical Tuning of the Localized Surface Plasmon”,

, 14, 66-72,

(2015).

The Journal of



Emilia Morosan, STEPHAN LINK, Grant C-1664, (Rice University), Peter Nordlander and Naomi J. Halas, “Impurity-Induced Plasmon


, 118, 14047-14055, (2014).


46760. Jana Olson, Alejandro Manjavacas, Lifei Liu, Wei-Shun Chang, Benjamin Foerster, Nicholas S. King, Mark W. Knight, Peter Nordlander, Naomi J.

Halas and STEPHAN LINK, Grant C-1664, (Rice University), “Vivid, Full-Color Aluminum Plasmonic Pixels”,

, 118, 14056-14061, (2014).


Academy of Sciences

46761. Liane S. Slaughter, Lin-Yung Wang, Britain A. Willingham, Jana M. Olson, Pattanawit Swanglap, Sergio Dominguez-Medina and STEPHAN

LINK, Grant C-1664, (Rice University), “Plasmonic Polymers Unraveled Through Single Particle Spectroscopy”,

, 111, 14348-14353, (2014).

Nanoscale

46762. Simon P. Hastings, Pattanawit Swanglap, Zhaoxia Qian, Ying Fang, So-Jung Park, STEPHAN LINK, Grant C-1664, (Rice University), Nader

Engheta and Zahra Fakhraai, “Quadrupole-Enhanced Raman Scattering”,

, 6, 11451-11461,

(2014).

ACS Nano

46763. Simon P. Hastings, Zhaoxia Qian, Pattanawit Swanglap, Ying Fang, Nader Engheta, So-Jung Park, STEPHAN LINK, Grant C-1664, (Rice

University) and Zahra Fakhraai, “Modal Interference in Spiky Nanoshells”,

, 8, 9025-9034, (2014).

Optics Express

46764. Jana Olson, Sergio Dominquez-Medina, Anneli Hoggard, Lin-Yung Wang, Wei-Shun Chang and STEPHAN LINK, Grant C-1664, (Rice

University), “Optical Charaterization of Single Plasmonic Nanoparticles”,

, 23, 11290-11311, (2015).

Chemical Society Reviews

46765. Chi-Lun Chang and JEN LIOU, Grant I-1789, (The University of Texas Southwestern Medical Center), “Phosphatidylinositol, 4,5-Bisphosphate

Homeostasis Regualted by Nir2 and Nir3 Proteins at Endoplasmin Reticulum-Plasma Membrane Junctions”,

, 44, 40-57, (2015).


46766. Douglas M. Anderson, Kelly M. Anderson, Chi-Lun Chang, Catherine A. Makarewich, Benjamin R. Nelson, John R. McAnally, Prasad Kasaragod,

John M. Shelton, JEN LIOU, Grant I-1789, (The University of Texas Southwestern Medical Center), Rhonda Bassel-Duby and Eric N. Olson, “A

Micropeptide Encoded by a Putative Long Noncoding RNA Regulates Muscle Performance”,

,

290, 14289-14301, (2015).

Cell

46767. Eita Sasaki, Xuan Zhang, He G. Sun, Mei-Yeh Jade Lu, Tsung-lin Liu, Albert Ou, Jeng-yi Li, Yu-hsiang Chen, Steven E. Ealick and HUNG-WEN

LIU, Grant F-1511, (The University of Texas at Austin), “Co-opting Sulphur-Carrier Proteins from Primary Metabolic Pathways for 2-Thiosugar

Biosynthesis”,

, 160, 595-606, (2015).

Nature

46768. Eta A. Isiorho, Byung-Sun Jeon, Nam Ho Kim, HUNG-WEN LIU, Grant F-1511, (The University of Texas at Austin) and Adrian T. Keatinge-

Clay, “Structural Studies of the Spinosyn Forosaminyltransferase, SpnP”,

, 510, 427-431, (2014).

Biochemistry, 53, 4292-4301, (2014).

166

46769. Hak Joong Kim, Sei-hyun Choi, Byung-sun Jeon, Namho Kim, Rongson Pongdee, Qingquan Wu and HUNG-WEN LIU, Grant F-1511, (The

University of Texas at Austin), “Chemoenzymatic Synthesis of Spinosyn A”, Angewandte Chemie International Edition

46770. Yeonjin Ko, Mark W. Ruszczycky, Sei-Hyun Choi and HUNG-WEN LIU, Grant F-1511, (The University of Texas at Austin), “Mechanistic

Studies of the Radical S-Adenosylmethionine Enzyme DesII with TDP-D-Fucose”,

, 53, 13553-13557, (2014).


46771. Mark W. Ruszczycky and HUNG-WEN LIU, Grant F-1511, (The University of Texas at Austin), “Mechanistic Enzymology of the Radical SAM

Enzyme DesII”,

, 54, 860-863, (2015).

Israel Journal of Chemistry

46772. Takuya Hashimoto, Junko Hashimoto, Kuniko Teruya, Takashi Hirano, Kazuo Shin-ya, Haruo Ikeda, HUNG-WEN LIU, Grant F-1511, (The

University of Texas at Austin), Makoto Nishiyama and Tomohisa Kuzuyama, “Biosynthesis of Versipelostatin: Identification of an Enzyme-

Catalyzed [4+2]-Cycloaddition Required for Macrocyclization of Spirotetronate-Containing Polyketides”,

, 55, 315-324, (2015).

Journal of the American Chemical

Society

46773. Christopher D. Fage, Eta A. Ishiorho, Yungnan Liu, Drew T. Wagner, HUNG-WEN LIU, Grant F-1511, (The University of Texas at Austin) and

Adrian T. Keatinge-Clay, “The Structure of SpnF, a Standalone Enzyme That Catalyzes [4+2] Cycloaddition”,

, 137, 572-575, (2015).


46774. Geng-Min Lin, Sei-Hyun Choi, Mark W. Ruszczycky and HUNG-WEN LIU, Grant F-1511, (The University of Texas at Austin), “Mechanistic

Investigation of the Radical S-Adenosyl-L-Methionine Enzyme DesII Using Fluorinated Analogues”,

, 11, 256-

258, (2015).


46775. Tao Lin, Lihui Gao, Xiaowei Zhao, JUN LIU, Grant AU-1714, (The University of Texas Health Science Center at Houston) and Steven J. Norris,

“Mutations in the Borrelia burgdorferi Flagellar Type III Secretion System Genes fliH and fliI Profoundly Affect Spirochete Flagellar Assembly,

Morphology, Motility, Structure and Cell Division”,

,

137, 4964-4967, (2015).

MBio

46776. Syed Z. Sultan, Padmapriya Sekar, Xiaowei Zhao, Akarsh Manne, JUN LIU, Grant AU-1714, (The University of Texas Health Science Center at

Houston), R. Mark Wooten and M. A. Motaleb, “Motor Rotation Is Essential for the Formation of the Periplasmic Flagellar Ribbon, Cellular

Morphology and Borrelia burgdorferi Persistence within Ixodes scapularis Tick and Murine Hosts”,

, 6, e00579-15(1-13), (2015).

Infection and Immunity

46777. Bo Hu, Dustin R. Morado, William Margolin, John R. Rohde, Olivia Arizmendi, Wendy L. Picking, William D. Picking and JUN LIU, Grant AU-

1714, (The University of Texas Health Science Center at Houston), “Visualization of the Type III Secretion Sorting Platform of Shigella flexneri”,

, 83, 1765-1777,

(2015).


46778. Zhiqiang Wang, Shimeng Liu, Miyo Kakizaki, Yuuki Hirose, Yukiko Ishikawa, Hiromasa Funato, Masashi Yanagisawa, Yonghao Yu and

QINGHUA LIU, Grant I-1608, (The University of Texas Southwestern Medical Center), “Orexin/Hypocretin Activates mTOR Complex 1

(mTORC1) via an Erk/Akt-Independent and Calcium-Stimulated Lysosome v-ATPase Pathway”,

, 112, 1047-1052, (2015).


46779. Yan-Jiun Lee, Yadagiri Kurra, Yanyan Yang, Jessica Torres-Kolbus, Alexander Deiters and WENSHE LIU, Grant A-1715, (Texas A&M

University), “Genetically Encoded Unstrained Olefins for Live Cell Labeling with Tetrazine Dyes”,

, 289, 31950-

31959, (2014).


46780. Yadagiri Kurra, Keturah A. Odoi, Yan-Jiun Lee, Yanyan Yang, Tongxiang Lu, Steven E. Wheeler, Jessica Torres-Kolbus, Alexander Deiters and

WENSHE LIU, Grant A-1715, (Texas A&M University), “Two Rapid Catalyst-Free Click Reactions for In Vivo Protein Labeling of Genetically

Encoded Strained Alkene/Alkyne Functionalities”,

, 50, 13085-13088,

(2014).

Bioconjugate Chemistry

46781. Xiangqian Kong, Limin Chen, Lianying Jiao, Xiangrui Jiang, Fulin Lian, Junyan Lu, Kongkai Zhu, Daohai Du, Jingqiu Liu, Hong Ding, Naixia

Zhang, Jingshan Shen, Mingyue Zheng, Kaixian Chen, XIN LIU, Grant I-1790, (The University of Texas Southwestern Medical Center),

Hualiang Jiang and Cheng Luo, “Astemizole Arrests the Proliferation of Cancer Cells by Disrupting the EZH2-EED Interaction of Polycomb

Repressive Complex 2”,

, 25, 1730-1738, (2014).


46782. Zhihong Xue, Qiaohong Ye, Simon R. Anson, Jichen Yang, Guanghua Xiao, David Kowbel, N. Louise Glass, Susan K. Crosthwaite and YI LIU,

Grant I-1560, (The University of Texas Southwestern Medical Center), “Transcriptional Interference by Antisense RNA is Required for Circadian

Clock Function”,

, 57, 9512-9521, (2014).

Nature

46783. Joonseok Cha, Mian Zhou and YI LIU, Grant I-1560, (The University of Texas Southwestern Medical Center), “Mechanism of the Neurospora

Circadian Clock, a FREQUENCY-Centric View”,

, 514, 650-653, (2014).

Biochemistry

46784. Joonseok Cha, Mian Zhou and YI LIU, Grant I-1560, (The University of Texas Southwestern Medical Center), “Methods to Study Molecular

Mechanisms of the Neurospora Circadian Clock”,

, 54, 150-156, (2015).

Methods in Enzymology, 551, 137-151, (2014).

167

46785. Qiuying Yang, Qiaohong Anne Ye and YI LIU, Grant I-1560, (The University of Texas Southwestern Medical Center), “Mechanism of siRNA

Production from Repetitive DNA”, Genes and Development

46786. Hua Huang, Elena J. Levin, Shian Liu, Yonghong Bai, STEVE W. LOCKLESS, Grant A-1742, (Texas A&M University) and Ming Zhou,

“Structure of a Membrane-Embedded Prenyltransferase Homologous to UBIAD1”,

, 29, 526-537, (2015).

PLoS Biology

46787. Pallavi Mukherjee, Swayoma Banerjee, Amanda Wheeler, Lyndsay A. Ratliff, Sonia Irigoyen, L. Rene Garcia, STEVE W. LOCKLESS, Grant

A-1742, (Texas A&M University) and Wayne K. Versaw, “Live Imaging of Inorganic Phosphate in Plants with Cellular and Subcellular

Resolution,

, 12, e1001911(1-11), (2014).

Plant Physiology

46788. STEVE W. LOCKLESS, Grant A-1742, (Texas A&M University), “Determinants of Cation Transport Selectivity: Equilibrium Binding and

Transport Kinetics”,

, 167, 628-638, (2015).

The Journal of General Physiology

46789. Pei Dong, Yu Zhu, Jing Zhang, Cheng Peng, Zheng Yan, Lei Li, Zhiwei Peng, Gedeng Ruan, Wanyao Xiao, Hong Lin, James M. Tour and JUN

LOU, Grant C-1716, (Rice University), “Graphene on Metal Grids as the Transparent Conductive Material for Dye Sensitized Solar Cell”,

, 146, 3-13, (2015).

The

Journal of Physical Chemistry C

46790. Pei Dong, Yu Zhu, Jing Zhang, Feng Hao, Jingjie Wu, Sidong Lei, Hong Lin, Robert H. Huage, James M. Tour and JUN LOU, Grant C-1716,

(Rice University), “Vertically Aligned Carbon Nanotubes/Graphene Hybrid Electrode as a TCO- and Pt-Free Flexible Cathode for Application in

Solar Cells”,

, 118, 25863-25868, (2014).


46791. Sina Najmaei, Jiangtan Yuan, Jing Zhang, Pulickel Ajayan and JUN LOU, Grant C-1716, (Rice University), “Synthesis and Defect Investigation

of Two-Dimensional Molybdenum Disulfide Atomic Layers”,

, 2, 20902-20907, (2014).


46792. Sina Najmaei, Adnen Mlayah, Arnaud Arbouet, Christian Girard, Jean Léotin and JUN LOU, Grant C-1716, (Rice University), “Plasmonic

Pumping of Excitonic Photoluminescence in Hybrid MoS2−Au Nanostructures”,

, 48, 31-40, (2015).

ACS Nano

46793. Jae-Hwang Lee, Phillip E. Loya, JUN LOU, Grant C-1716, (Rice University) and Edwin L. Thomas, “Dynamic Mechanical Behavior of

Multilayer Graphene via Supersonic Projectile Penetration”,

, 8, 12682-12689, (2014).

Science

46794. Yimin Kang, Sina Najmaei, Zheng Liu, Yanjun Bao, Yumin Wang, Xing Zhu, Naomi J. Halas, Peter Nordlander, Pulickel M. Ajayan, JUN LOU,

Grant C-1716, (Rice University) and Zheyu Fang, “Plasmonic Hot Electron Induced Structural Phase Transition in a MoS2 Monolayer”,

, 346, 1092-1096, (2014).

Advanced

Materials

46795. Zheng Liu, Matin Amani, Sina Najmaei, Quan Xu, Xiaolong Zou, Wu Zhou, Ting Yu, Caiyu Qiu, A. Glen Birdwell, Frank J. Crowne, Robert

Vajtai, Boris I. Yakobson, Zhenhai Xia, Madan Dubey, Pulickel M. Ajayan and JUN LOU, Grant C-1716, (Rice University), “Strain and Structure

Heterogeneity in MoS2 Atomic Layers Grown by Chemical Vapour Deposition”,

, 26, 6467-6471, (2014).


46796. Sina Najmaei, Matin Amani, Matthew L. Chin, Zheng Liu, A. Glen Birdwell, Terrance P. O’Regan, Pulickel M. Ajayan, Madan Dubey and JUN

LOU, Grant C-1716, (Rice University), “Electrical Transport Properties of Polycrystalline Monolayer Molybdenum Disulfide”,

, 5, 5246(1-9), (2014).

ACS Nano

46797. Yongji Gong, Gang Shi, Zhuhua Zhang, Wu Zhou, Jeil Jung, Weilu Gao, Lulu Ma, Yang Yang, Shubin Yang, Ge You, Robert Vajtai, Qianfan Xu,

Allan H. MacDonald, Boris I. Yakobson, JUN LOU, Grant C-1716, (Rice University), Zheng Liu and Pulickel M. Ajayan, “Direct Chemical

Conversion of Graphene to Boron- and Nitrogen- and Carbon-Containing Atomic Layers”,

, 8,

7930-7937, (2014).


46798. Panduka B. Koswatta, Jayanta Das, Muhammed Yousufuddin and CARL J. LOVELY, Grant Y-1362, (The University of Texas at Arlington),

“Studies Towards the Leucetta-Derived Alkaloids Spirocalcaridine A and B – Possible Biosynthetic Implications”,

, 5, 3193(1-8), (2014).

European Journal of Organic

Chemistry

46799. Abhisek Ray, Sabuj Mukherjee, Jayanta Das, Manoj K. Bhandari, Hongwang Du, Muhammed Yousufuddin and CARL J. LOVELY, Grant Y-

1362, (The University of Texas at Arlington), “Preparation and Diels-Alder Reactions of 1’-Heterosubsituted Vinylimidazoles”,

, 2603-2613, (2015).

Tetrahedron

Letters

46800. VASSILIY LUBCHENKO, Grant E-1765, (University of Houston), “On the Mechanism of Activated Transport in Glassy Liquids”,

, 56, 3518-3522, (2015).

The Journal

of Physical Chemistry B

46801. Dmytro Bevzenko and VASSILIY LUBCHENKO, Grant E-1765, (University of Houston), “Self-Consistent Elastic Continuum Theory of

Degenerate, Equilibrium Aperiodic Solids”,

, 118, 13744-13759, (2014).


46802. M. Okunishi, ROBERT R. LUCCHESE, Grant A-1020, (Texas A&M University), T. Morishita and K. Ueda, “Rescattering Photoelectron

Spectroscopy of Small Molecules”,

, 141, 174502(1-22), (2014).

Journal of Electron Spectroscopy and Related Phenomena, 195, 313-319, (2014).

168

46803. Jesús A. López-Domínguez, ROBERT R. LUCCHESE, Grant A-1020, (Texas A&M University), K. D. Fulfer, David Hardy, E. D. Poliakoff and

A. A. Aguilar, “Vibrationally Specific Photoionization Cross Sections of Acrolein Leading to the X 2A’ Ionic State”, The Journal of Chemical

Physics

46804. U. Jacovella, D. M. P. Holland, S. Boyé-Péronne, D. Joyeux, L. E. Archer, N. de Oliveira, L. Nahon, ROBERT R. LUCCHESE, Grant A-1020,

(Texas A&M University), Hong Xu and S. T. Pratt, “High-Resolution Photoabsorption Spectrum of Jet-Cooled Propyne”,

, 141, 094301(1-7), (2014).

The Journal of Chemical

Physics

46805. J. Jose and ROBERT R. LUCCHESE, Grant A-1020, (Texas A&M University), “Vibrational Effects in the Shape Resonant Photoionization

Leading to the A2T1u State of SF+6”

, 141, 114303(1-14), (2014).

Chemical Physics

46806. Chih-Wei Fan, Baozhi Chen, Irene Franco, Jianming Lu, Heping Shi, Shuguang Wei, Changguang Wang, Xiaofeng Wu, Wei Tang, Michael G.

Roth, Noelle S. Williams, Emilio Hirsch, Chuo Chen and LAWRENCE LUM, Grant I-1665, (The University of Texas Southwestern Medical

Center), “The Hedgehog Pathway Effector Smoothened Exihibits Signaling Competency in the Absence of Ciliary Accumulation”,

, 447, 64-70, (2015).

Chemistry and

Biology

46807. Ozlem Kulak, Hua Chen, Brody Holohan, Xiaofeng Wu, Huawei He, Dominika Borek, Zbyszek Otwinowski, Kiyoshi Yamaguchi, Lauren A.

Garofalo, Zhiqiang Ma, Woodring Wright, Chuo Chen, Jerry W. Shay, Xuewu Zhang and LAWRENCE LUM, Grant I-1665, (The University of

Texas Southwestern Medical Center), “Disruption of Wnt/β-Catenin Signaling and Telomeric Shortening Are Inextricable Consequences of

Tankyrase Inhibition in Human Cells”,

, 21, 1-10, (2014).

Molecular and Cellular Biology

46808. Rubina Tuladhar and LAWRENCE LUM, Grant I-1665, (The University of Texas Southwestern Medical Center), “Fatty Acyl Donor Selectivity

in Membrane Bound O-Acyltransferases and Communal Cell Fate Decision-Making”,

, 35, 2425-2435, (2015).

Biochemical Society Transactions

46809. Ozlem Kulak, Kiyoshi Yamaguchi and LAWRENCE LUM, Grant I-1665, (The University of Texas Southwestern Medical Center),

“Identification of Therapeutic Small-Molecule Leads in Cultured Cells Using Multiplexed Pathway Reporter Readouts”,

, 43, 235-239, (2015).

Methods in Molecular

Biology

46810. Se Ra Kwon, Ju-Won Jeon and JODIE L. LUTKENHAUS, Grant A-1766, (Texas A&M University), “Sprayable, Paintable Layer-by-Layer

Polyaniline Nanofiber/Graphene Electrodes”,

, 1263, 3-14, (2015).

RSC Advances

46811. Ju-Won Jeon, Libing Zhang, JODIE L. LUTKENHAUS, Grant A-1766, (Texas A&M University), Dhrubojyoti D. Laskar, John P. Lemmon,

Daiwon Choi, Manjula I. Nandasiri, Ali Hashmi, Jie Xu, Radha K. Motkuri, Carlos A. Fernandez, Jian Liu, Melvin P. Tucker, Peter B. McGrail,

Bin Yang and Satish K. Nune, “ Controlling Porosity in Lignin-Derived Nanoporous Carbon for Supercapacitor Applications”,

, 5, 14994-15001, (2015).

ChemSusChem

Communications

46812. Ju-Won Jeon, Se Ra Kwon and JODIE L. LUTKENHAUS, Grant A-1766, (Texas A&M University), “Polyaniline Nanofiber/Electrochemically

Reduced Graphene Oxide Layer-by-Layer Electrodes for Electrochemical Energy Storage”,

, 8, 428-432, (2015).


46813. Xingcheng Lin, Nathanial R. Eddy, Jeffrey K. Noel, Paul C. Whitford, Qinghua Wang, JIANPENG MA, Grant Q-1512, (Baylor College of

Medicine) and José N. Onuchic, “Order and Disorder Control the Functional Rearrangement of Influenza Hemagglutinin”,

, 3, 3757-3767,

(2015).

Proceedings of the

National Academy of Sciences

46814. Tianwu Zang, Linglin Yu, Chong Zhang and JIANPENG MA, Grant Q-1512, (Baylor College of Medicine), “Parallel Continuous Simulated

Tempering and its Applications in Large-Scale Molecular Simulations”,

, 111, 12049-12054, (2014).


46815. J. Velasco, Jr., Y. Lee, F. Zhang, K. Myhro, D. Tran, M. Deo, D. Smirnov, ALLAN H. MACDONALD, Grant F-1473, (The University of Texas

at Austin) and C. N. Lau, “Competing Ordered States with Filling Factor Two in Bilayer Graphene”,

, 141, 044113(1-10), (2014).


46816. Ming Xie, Guru Khalsa and ALLAN H. MACDONALD, Grant F-1473, (The University of Texas at Austin), “Optical Conductivity of the t2g

Two-Dimensional Electron Gas”,

, 5, 4450(1-5), (2014).

Physical Review B

46817. Karin Everschor-Sitte, Matthias Sitte and ALLAN H. MACDONALD, Grant F-1473, (The University of Texas at Austin), “Half-Metallic

Magnetism and the Search for Better Spin Valves”,

, 89, 245417(1-9), (2014).


46818. Hua Chen, Andrew D. Kent ALLAN H. MACDONALD, Grant F-1473, (The University of Texas at Austin) and Inti Sodemann, “Nonlocal

Transport Mediated by Spin Supercurrents”,

, 116, 083906(1-6), (2014).

Physical Review B

46819. Fengcheng Wu, Inti Sodemann, Yasufumi Araki, ALLAN H. MACDONALD, Grant F-1473, (The University of Texas at Austin) and Thierry

Jolicoeur, “SO(5) Symmetry in the Quantum Hall Effect in Graphene”,

, 90, 220401(1-5), (2014).

Physical Review B

46820. Yasufumi Araki, Guru Khalsa and ALLAN H. MACDONALD, Grant F-1473, (The University of Texas at Austin), “Weak Localization, Spin

Relaxation and Spin Diffusion: Crossover between Weak and Strong Rashba Coupling Limits”,

, 90, 235432(1-10), (2014).

Physical Review B, 90, 125309(1-11), (2014).

169

46821. Xiao Li, Fan Zhang, Qian Niu and ALLAN H. MACDONALD, Grant F-1473, (The University of Texas at Austin), “Spontaneous Layer-

Pseudospin Domain Walls in Bilayer Graphene”, Physical Review Letters

46822. Stevan Nadj-Perge, Ilya K. Drozdov, Jian Li, Hua Chen, Sangjun Jeon, Jungpil Seo, ALLAN H. MACDONALD, Grant F-1473, (The University

of Texas at Austin), B. Andrei Bernevig and Ali Yazdani, “Observation of Majorana Fermions in Ferromagnetic Atomic Chains on a

Superconductor”,

, 113, 116803(1-5), (2014).

Science

46823. Jian Li, Hua Chen, Ilya K. Drozdov, A. Yazdani, B. Andrei Bernevig and ALLAN H. MACDONALD, Grant F-1473, (The University of Texas at

Austin), “ Topological Superconductivity Induced by Ferromagnetic Metal Chains”,

, 346, 602-607, (2014).

Physical Review B

46824. Jeil Jung, Ashley M. DaSilva, ALLAN H. MACDONALD, Grant F-1473, (The University of Texas at Austin) and Shaffique Adam, “Origin of

Band Gaps in Graphene on Hexagonal Boron Nitride”,

, 90, 235433(1-17), (2014).


46825. A. Pertsova, C. M. Canali and ALLAN H. MACDONALD, Grant F-1473, (The University of Texas at Austin), “Thin Films of a Three-

Dimensional Topological Insulator in a Strong Magnetic Field: Microscopic Study”,

, 6, 6308(1-11), (2015).

Physical Review B

46826. Jeil Jung, Marco Polini and ALLAN H. MACDONALD, Grant F-1473, (The University of Texas at Austin), “Persistent Current States in Bilayer

Graphene”,

, 91, 075430(1-5), (2015).

Physical Review B

46827. Yang Shu, Zachary S. Breitbach, Milan K. Dissanayake, Sirantha Perera, Joseph M. Aslan, Nagham Alatrash, FREDERICK M.

MACDONNELL, Grant Y-1301, (The University of Texas at Arlington) and Daniel W. Armstrong, “Enantiomeric Separations of Ruthenium (II)

Polypyridyl Complexes Using HPLC with Cyclofructan Chiral Stationary Phases”,

, 91, 155423(1-6), (2015).

Chirality

46828. Vu H. Le, Matthew R. McGuire, Pooja Ahuja, FREDERICK M. MACDONNELL, Grant Y-1301, (The University of Texas at Arlington) and

Edwin A. Lewis, “Thermodynamic Investigations of [(phen)2Ru(tatpp)Ru(phen)2]4+ Interactions with B-DNA”,

, 27, 64-70, (2015).

The Journal of Physical Chemistry

B

46829. Peng Fu and JOHN B. MACMILLAN, Grant I-1689, (The University of Texas Southwestern Medical Center), “Spithioneines A and B, Two

New Bohemamine Derivatives Possessing Ergothioneine Moiety from a Marine-Derived Streptomyces spinoverrucosus”,

, 119, 65-71, (2015).

Organic Letters

46830. Peng Fu and JOHN B. MACMILLAN, Grant I-1689, (The University of Texas Southwestern Medical Center), “Thiasporines A−C, Thiazine and

Thiazole Derivatives from a Marine-Derived Actinomycetospora chlora”,

, 17,

3046-3049, (2015).

Journal of Natural Products

46831. Jie Chen, Panduka Koswatta, J. Robb DeBergh, Peng Fu, Ende Pan, JOHN B. MACMILLAN, Grant I-1689, (The University of Texas

Southwestern Medical Center) and Joseph M. Ready, “Structure Elucidation of Nigricanoside A Through Enantioselective Total Synthesis”,

, 78, 548-551, (2015).

Chemical Science

46832. Malia B. Potts, Elizabeth A. McMillan, Tracy I. Rosales, Hyun Seok Kim, Yi-Hung Ou, Jason E. Toombs, Rolf A. Brekken, Mark D. Minden,

JOHN B. MACMILLAN, Grant I-1689, (The University of Texas Southwestern Medical Center) and Michael A. White, “Mode of Action and

Pharmacogenomic Biomarkers for Exceptional Responders to Didemnin B”,

, DOI: 10.1039/c5sc00281h, (2015).


46833. Peng Fu, Matthew Jamison, Scott La and JOHN B. MACMILLAN, Grant I-1689, (The University of Texas Southwestern Medical Center),

“Inducamides A−C, Chlorinated Alkaloids from an RNA Polymerase Mutant Strain of Streptomyces sp.”,

, DOI: 10.1038/nchembio.1797, (2015).

Organic Letters

46834. Stanislav M. Avdoshenko, Sai Sriharsha M. Konda and DMITRII E. MAKAROV, Grant F-1514, (The University of Texas at Austin), “On the

Calculation of Internal Forces in Mechanically Stressed Polyatomic Molecules”,

, 16, 5656-5659, (2014).


46835. DMITRII E. MAKAROV, Grant F-1514, (The University of Texas at Austin), “Communication: Does Force Spectroscopy of Biomolecules

Probe Their Intrinsic Dymanic Properties?”,

, 141, 134115(1-8), (2014).


46836. Stanislav M. Avdoshenko and DMITRII E. MAKAROV, Grant F-1514, (The University of Texas at Austin), “Finding Mechanochemical

Pathways and Barriers Without Transition State Search”,

, 141, 241103(1-4), (2014).


46837. Bryn M. Owen, Xunshan Ding, Donald A. Morgan, Katie Colbert Coate, Angie L. Bookout, Kamal Rahmouni, Steven A. Kliewer and DAVlD

J. MANGELSDORF, Grant I-1275, (The University of Texas Southwestern Medical Center), "FGF21 Acts Centrally to Induce Sympathetic

Nerve Activity, Energy Expenditure and Weight Loss",

, 142, 174106(1-6), (2015).

Cell Metabolism

46838. Kathleen R. Markan, Meghan C. Naber, Magdalene K. Ameka, Maxwell D. Anderegg, DAVID J. MANGELSDORF, Grant I-1275, (The

University of Texas Southwestern Medical Center), Steven A. Kliewer, Moosa Mohammadi and Matthew J. Potthoff, "Circulating FGF21 Is

Liver Derived and Enhances Glucose Uptake During Refeeding and Overfeeding",

, 20, 1-8, (2014).

Diabetes

46839. Rucha Patel, Angie L. Bookout, Lilia Mogomedova, Bryn M. Owen, Guilia P. Consiglio, Makoto Shimizu, Yuan Zhang, DAVID J.

MANGELSDORF, Grant I-1275, (The University of Texas Southwestern Medical Center), Steven A. Kliewer and Carolyn L. Cummins,

"Glucocorticoids Regulate the Metabolic Hormone FGF21 in a Feed-Forward Loop",

, 63, 4057-4063, (2014).

Molecular Endocrinology, 29, 213-223, (2015).

170

46840. Bryn Owen, DAVID J. MANGELSDORF, Grant I-1275, (The University of Texas Southwestern Medical Center) and Steven A. Kliewer,

"Tissue-Specific Actions of the Metabolic Hormones FGF15/19 and FGF21", Trends in Endocrinology and Metabolism

46841. Zhu Wang, Jonathan Stoltzfus, Young-jai You, Najju Ranjit, Hao Tang, Yang Xie, James B. Lok, DAVID J. MANGELSDORF, Grant

I-1275, (The University of Texas Southwestern Medical Center) and Steven A. Kliewer, "The Nuclear Receptor DAF-12 Regulates Nutrient

Metabolism and Reproductive Growth in Nematodes",

, 26, 22-29, (2015).

PLoS Genetics

46842. Takeshi Katafuchi, Daria Esterházy, Andrew Lemoff, Xunshan Ding, Varun Sondhi, Steven A. Kliewer, Hamid Mirzaei and DAVID J.

MANGELSDORF, Grant I-1275, (The University of Texas Southwestern Medical Center), "Detection of FGF15 in Plasma by Stable

Isotope Standards and Capture by Anti-peptide Antibodies and Targeted Mass Spectrometry",

, 11, e1005027(1-18), (2015).

Cell Metabolism

46843. Virginie Mansuy-Aubert, Laurent Gautron, Syann Lee, Angie L. Bookout, Christine Kusminski , Kai Sun, Yuan Zhang, Philipp E.

Scherer, DAVID J. MANGELSDORF, Grant I-1275, (The University of Texas Southwestern Medical Center) and Joel K. Elmquist, "Loss

of the Liver X Receptor LXRα/β in Peripheral Sensory Neurons Modifies Energy Expenditure",

, 21, 898-904, (2015).

eLife

46844. Arturo Gutierrez, Ruimin Qiao, Liping Wang, Wanli Yang, Feng Wang and ARUMUGAM MANTHIRAM, Grant F-1254, (The

University of Texas at Austin), "High-Capacity, Aliovalently Doped Olivine LiMn 1− 3 x / 2 V x□ x / 2 PO4 CathodesWithout Carbon Coating",

, 4, e06667(1-12), (2015).


46845. ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at Austin), Yongzhu Fu, Sheng-Heng Chung, Chenxi Zu and

Yu-Sheng Su, "Rechargeable Lithium-Sulfur Batteries",

, 26, 3016-3026, (2014).

Chemical Reviews

46846. Arturo Gutierrez and ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at Austin), "Microwave-Assisted

Solvothermal Synthesis of Spinel AV2O4 (M = Mg, Mn, Fe and Co)",

, 114, 11751-11787, (2014).

Inorganic Chemistry

46847. Daeil Yoon and ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at Austin), "Hydrogen Tungsten Bronze as a

Decoking Agent for Long-Life, Natural Gas-Fueled Solid Oxide Fuel Cells",

, 53, 8570-8576, (2014).

Energy and Environmental Science

46848. Matthew West, Soa-Jin Sher and ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at Austin), "Effects of In

Substitution in Y1−xInxBaCo3ZnO7+δ (0≤ x ≤ 0.5) Cathodes for Intermediate Temperature Solid Oxide Fuel Cells",

, 7, 3069-3076, (2014).


46849. Daeil Yoon and ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at Austin), "Hydrocarbon-Fueled Solid Oxide

Fuel Cells with Surface-Modified, Hydroxylated Sn/Ni−Ce 0.8Gd0.2O1.9 Heterogeneous Catalyst Anode",

,

271, 252-261, (2014).


46850. Xingde Xiang, James C. Knight, Weishan Li and ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at Austin),

"Understanding the Effect of Co3+ Substitution on the Electrochemical Properties of Lithium-Rich Layered Oxide Cathodes for Lithium-Ion

Batteries",

, 2,

17041-17046, (2014).


46851. Matthew West and ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at Austin), "Improved Phase Stability and

Electrochemical Performance of (Y,In,Ca)BaCo3ZnO7+δ Cathodes for Intermediate Temperature Solid Oxide Fuel Cells",

, 118, 21826-21833, (2014).

International Journal

of Hydrogen Energy


"Understanding the Influence of Composition and Synthesis Temperature on Oxygen Loss, Reversible Capacity and Electrochemical Behavior

of xLi2MnO3-(1 – x)LiCoO2 Cathodes in the First Cycle", The

, 39, 19722-19730, (2014).


46853. Xingwen Yu and ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at Austin), "Catalyst-Selective, Scalable

Membraneless Alkaline Direct Formate Fuel Cells",

, 118, 23553-23558, (2014).

Applied Catalysis B: Environmental

46854. Chih-Liang Wang, Jin-Yun Liao, Sheng-Heng Chung and ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at Austin),

"Carbonized Eggshell Membranes as a Natural and Abundant Counter Electrode for Efficient Dye-Sensitized Solar Cells",

, 165, 63-67, (2015).

Advanced Energy

Materials

46855. Matthew West, Christina Ortiz and ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at Austin), “High-Performance

Y0.9In0. 1BaCo3(Zn,Fe)O7 + δ swedenborgite-Type Oxide Cathodes for Reduced Temperature Solid Oxide Fuel Cells",

, 5, 1401524(1-4), (2015).

International Journal of

Hydrogen Energy

46856. James C. Knight, Pat Nandakumar, Wang Hay Kan and ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at

Austin), "Effect of Ru Substitution on the First Charge-Discharge Cycle of Lithium-Rich Layered Oxides",

, 40, 1186-1194, (2015).

Journal of Materials Chemistry

A, 3, 2006-2011, (2015).

171

46857. James C. Knight, Soosairaj Therese and ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at Austin), "Delithiation

Mechanism in Acid of Spinel LiMn2-xMxO4 (M = Cr, Fe, Co and Ni) Cathodes", Journal of The Electrochemical Society

46858. Chih-Liang Wang, Jin-Yun Liao, Yubao Zhao and ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at Austin),

"Template-Free TiO2 Hollow Submicrospheres Embedded with SnO2 Nanobeans as a Versatile Scattering Layer for Dye-Sensitized Solar

Cells",

, 162, A426-A431,

(2015).


46859. Matthew West and ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at Austin), "Synthesis of 3-Dimensional

Silver Networks and Their Application in Solid Oxide Fuel Cells",

, 51, 2848-2850, (2015).

International Journal of Hydrogen Energy

46860. Xingwen Yu and ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at Austin), "MnNiCoO4/N-MWCNT

Nanocomposite Catalyst with High Selectivity in Membraneless Direct Formate Fuel Cells and Bifunctional Activity for Oxygen

Electrochemistry",

, 40, 4234-4240, (2015).


46861. W. H. Kan, A. Huq and ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at Austin), "The First Fe-Based Na+-Ion

Cathode with Two Distinct Types of Polyanions: Fe3P5SiO19”,

, 5, 2072-2075, (2015).



"Sensitivity and Intricacy of Cationic Substitutions on the First Charge/Discharge Cycle of Lithium-Rich Layered Oxide Cathodes",

, 51, 10447-10450, (2015).

Journal

of The Electrochemical Society

46863. Aashiq H. Kachroo, Jon M. Laurent, Christopher M. Yellman, Austin G. Meyer, Claus O. Wilke and EDWARD M. MARCOTTE, Grant

F-1515, (The University of Texas at Austin), "Systematic Humanization of Yeast Genes Reveals Conserved Functions and Genetic

Modularity",

, 162, A1662-A1666, (2015).

Science

46864. Taejoon Kwon, Mei-I Chung, Rakhi Gupta, Julie C. Baker, John B. Wallingford and EDWARD M. MARCOTTE, Grant F-1515, (The

University of Texas at Austin), "Identifying Direct Targets of Transcription Factor Rfx2 That Coordinate Ciliogenesis and Cell

Movement",

, 348, 921-925, (2015).

Genomics Data

46865. Richa Sardana, Xin Liu, Sander Granneman, Jieyi Zhu, Michael Gill, Ophelia Papoulas, EDWARD M. MARCOTTE, Grant F-1515, (The

University of Texas at Austin), David Tollervey, Carl C. Correll and Arlen W. Johnson, "The DEAH-box Helicase Dhr1 Dissociates U3

from the Pre-rRNA to Promote Formation of the Central Pseudoknot",

, 2, 192-194, (2014).

PLoS Biology

46866. lnsuk Lee, Eiru Kim and EDWARD M. MARCOTTE, Grant F-1515, (The University of Texas at Austin) "Modes of Interaction

Between Individuals Dominate the Topologies of Real World Networks",

, 13, e1002083(1-25), (2015).

PLoS One,

46867. Jagannath Swaminathan, Alexander A. Boulgakov and EDWARD M. MARCOTTE, Grant F-1515, (The University of Texas at

Austin), "A Theoretical Justification for Single Molecule Peptide Sequencing",

10, e0121248(1-12), (2015).

PLoS Computational Biology

46868. Katherine A. Brown, Xiaoping Yang, Desmond Schipper, Justin W. Hall, Lauren J. DePue, Annie J. Gnanam, Jonathan F. Arambula,

Jessica N. Jones, Jagannath Swaminathan, Yakhya Dieye, Jamuna Vadivelu, Don J. Chandler, EDWARD M. MARCOTTE, Grant F-

1515, (The University of Texas at Austin), Jonathan L. Sessler, Lauren I. R. Ehrlich and Richard A. Jones, "A Self-Assembling

Lanthanide Molecular Nanoparticle for Optical Imaging",

, 11, e1004080(1-17),

(2015).

Dalton Transactions

46869. Richard A. Jones, Annie Jnanam, Jonathan F. Arambula, Jessica N. Jones, Jagannath Swaminathan, Xiaoping Yang, Desmond Schipper,

Justin W. Hall, Lauren J. DePue, Yakhya Dieye, Jamuna Vadivelu, Don J. Chandler, EDWARD M. MARCOTTE, Grant F-1515, (The

University of Texas at Austin), Jonathan L. Sessler, Lauren I. R. Ehrlich and Katherine A. Brown, "Lanthanide Nano-Drums: A New

Class of Molecular Nanoparticles for Potential Biomedical Applications",

, 44, 2667-2675, (2015).

Faraday Discussions

46870. Peter Glarborg, Birgitte Halaburt, PAUL MARSHALL, Grant B-1174, (University of North Texas), Adrian Giullory, Jürgen Troe, Morten

Thellefsen and Kurt Christensen, “Oxidation of Reduced Sulfur Species: Carbon Disulfide”,

, 175, 241-255, (2014).


46871. I. M. Alecu and PAUL MARSHALL, Grant B-1174, (University of North Texas), “Computational Study of the Thermochemistry of N2O5 and the

Kinetics of the Reaction N2O5 + H2O → 2 HNO3”,

, 118, 6798-6809,

(2014).


46872. PAUL MARSHALL, Grant B-1174, (University of North Texas) and Peter Glarborg, “Ab Initio and Kinetic Modeling Studies of Formic Acid

Oxidation”,

, 118, 11405-11416, (2014).

Proceedings of the Combustion Institute

46873. Sean Ayling, Yide Gao and PAUL MARSHALL, Grant B-1174, (University of North Texas), “Kinetic Studies of the Reaction of Atomic Sulfur

with Acetylene”,

, 35, 153-160, (2015).

Proceedings of the Combustion Institute, 35, 215-222, (2015).

172

46874. Yide Gao, I. M. Alecu, A. Goumri and PAUL MARSHALL, Grant B-1174, (University of North Texas), “High-Temperature Kinetics of the

Reaction between Chlorine Atoms and Hydrogen Sulfide”, Chemical Physics Letters

46875. Tapio Sorvajärvi, Jan Viljanen, Juha Toivonen, PAUL MARSHALL, Grant B-1174, (University of North Texas) and Peter Glarborg, “Rate

Constant and Thermochemistry for K + O2 + N2 = KO2 + N2”,

, 624, 83-86, (2015).


46876. Avishek Saha, Chengmin Jiang, ANGEL A. MARTI-ARBONA, Grant C-1743, (Rice University), “Carbon Nanotube Networks on Different

Platforms”,

, 119, 3329-3336, (2015).

Carbon

46877. Chengmin Jiang, Avishek Saha, Colin C. Young, Daniel Paul Hashim, Carolyn E. Ramirez, Pulickel M. Ajayan, Matteo Pasquali and ANGEL A.

MARTI-ARBONA, Grant C-1743, (Rice University), “Macroscopic Nanotube Fibers Spun from Single-Walled Carbon Nanotube

Polyelectrolytes”,

, 79, 1-18, (2014).

ACS Nano

46878. Kewei Huang, Chengmin Jiang and ANGEL A. MARTI-ARBONA, Grant C-1743, (Rice University), “Ascertaining Free Histidine from

Mixtures with Histidine-Containing Proteins Using Time-Resolved Photoluminescence Spectroscopy”,

, 8, 9107-9112, (2014).


46879. Ruquan Ye, Zhiwei Peng, Andrew Metzger, Jian Lin, Jason A. Mann, Kewei Huang, Changsheng Xiang, Xiujun Fan, Errol L.G. Samuel, Lawrence

B. Alemany, ANGEL A. MARTI-ARBONA, Grant C-1743, (Rice University) and James M. Tour, “Bandgap Engineering of Coal-Derived

Graphene Quantum Dots”,

, 118,

10353-10358, (2014).


46880. ANGEL A. MARTI-ARBONA, Grant C-1743, (Rice University), “Metal Complexes and Time-Resolved Photoluminescence Spectroscopy for

Sensing Applications”,

, 7, 7041-7048, (2015).

Journal of Photochemistry and Photobiology A: Chemistry

46881. Kexuan Huang and CALEB D. MARTIN, Grant AA-1846, (Baylor University), “Ring Expansion Reactions of Pentaphenylborole with Dipolar

Molecules as a Route to Seven-Membered Boron Heterocycles”,

, 307-308, 35-47, (2015).

Inorganic Chemistry

46882. Shannon A. Couchman, Trevor K. Thompson, David J.D. Wilson, Jason L. Dutton and CALEB D. MARTIN, Grant AA-1846, (Baylor

University), “Investigating the Ring Expansion Reaction of Pentaphenylborole and an Azide”,

, 54, 1869-1875, (2015).


46883. Shawn Blumberg and STEPHEN F. MARTIN, Grant F-0652, (The University of Texas at Austin), “4-(Phenylazo)diphenylamine (PDA): A

Universal Indicator for the Colorimetric Titration of Strong Bases, Lewis Acids and Hydride Reducing Agents”,

, 50, 11724-11726,

(2014).

Tetrahedron Letters

46884. Jingyue Yang, Daniel Knueppel, Bo Cheng, Douglas Mans and STEPHEN F. MARTIN, Grant F-0652, (The University of Texas at Austin),

“Approaches to Polycyclic 1,4-Dioxygenated Xanthones. Application to Total Synthesis of the Aglycone of IB-00208”,

, 56, 3674-

3678, (2015).

Organic Letters

46885. Zhiguo Bian, Christopher C. Marvin, Martin Pettersson and STEPHEN F. MARTIN, Grant F-0652, (The University of Texas at Austin),

“Enantioselective Total Syntheses of Citrinadins A and B. Stereochemical Revision of Their Assigned Structures”,

, 17, 114-

117, (2015).


Chemical Societ

46886. Simon Hardy and STEPHEN F. MARTIN, Grant F-0652, (The University of Texas at Austin), “Multicomponent, Mannich-Type Assembly

Process for Generating Novel, Biologically-Active 2-Arylpiperidines and Derivatives”,

y, 136, 14184-14192, (2014).

Tetrahedron

46887. James J. Shan, Brett A. Granger and STEPHEN F. MARTIN, Grant F-0652, (The University of Texas at Austin), “Evolution of a Stragegy for

Preparing Bioactive Small Molecules by Sequential Multicomponent Assembly Processes, Cyclizations and Diversification”,

, 70, 7142-7157, (2014).

Organic and

Biomolecular Chemistry

46888. James M. Myslinski, John H. Clements and STEPHEN F. MARTIN, Grant F-0652, (The University of Texas at Austin), “Protein-Ligand

Interactions: Probing the Energetics of a Putative Cation-π Interaction”,

, 12, 7659-7672, (2014).


46889. Monika Fuxreiter, Ágnes Tóth-Petróczy, Daniel A. Kraut, ANDREAS MATOUSCHEK, Grant F-1817, (The University of Texas at Austin),

Roderick Y.H. Lim, Bin Xue, Lukasz Kurgan and Vladimir N. Uversky, “Disordered Proteinaceous Machines”,

, 24, 3164-3167, (2014).

Chemical Reviews

46890. Robin van der Lee, Benjamin Lang, Kai Kruse, Jörg Gsponer, Natalia Sánchez de Groot, Martijn A. Huynen, ANDREAS MATOUSCHEK,

Grant F-1817, (The University of Texas at Austin), Monika Fuxreiter and M. Madan Babu, “Intrinsically Disordered Segments Affect Protein

Half-Life in the Cell and During Evolution”,

, 114, 6806-

6843, (2014).

Cell Reports

46891. Joe R. Cannon, Kirby Martinez-Fonts, Scott A. Robotham, ANDREAS MATOUSCHEK, Grant F-1817, (The University of Texas at Austin) and

Jennifer S. Brodbelt, “Top-Down 193-nm Ultraviolet Photodissociation Mass Spectrometry for Simultaneous Determination of Polyubiquitin Chain

Length and Topology”,

, 8, 1832-1844, (2014).

Analytical Chemistry, 87, 1812-1820, (2015).

173

46892. Susan Fishbain, Tomonao Inobe, Eitan Israeli, Sreenivas Chavali, Houqing Yu, Grace Kago, M. Madan Babu and ANDREAS T.

MATOUSCHEK, Grant F-1817, (The University of Texas at Austin), “Sequence Composition of Disordered Regions Fine-Tunes Protein Half-

Life”, Nature Structural and Molecular Biology

46893. Ravikrishna Vallakati, Brian J. Lundy, Santa Jansone-Popova and JEREMY A. MAY, Grant E-1744, (University of Houston), “Biomimetic

Synthesis and Studies Toward Enantioselective Synthesis of Flindersial Alkaloids”,

, 22, 214-221, (2015).

Chirality

46894. Thien S. Nguyen, Michelle S. Yang and JEREMY A. MAY, Grant E-1744, (University of Houston), “Experimental Mechanistic Insight Into the

BINOL-Catalyzed Enantioselective Conjugate Addition of Boronates to Enones”,

, 27, 14-17, (2015).

Tetrahedron Letters

46895. Xianzhe Wang and JENNIFER A. MAYNARD, Grant F-1767, (The University of Texas at Austin), “The Bordetella Adenylate Cyclase Repeat-

in-Toxin (RTX) Domain Is Immunodominant and Elicits Neutralizing Antibodies”,

, 56, 3337-3341, (2015).


46896. Jennifer L. Johnson, Kevin C. Entzminger, Jeongmin Hyun, Sibel Kalyoncu, David P. Heaner, Jr., Ivan A. Morales, Aly Sheppard, James C.

Gumbart, JENNIFER A. MAYNARD, Grant F-1767, (The University of Texas at Austin) and Raquel L. Lieberman, “Structural and Biophysical

Characterization of an Epitope-Specific Engineered Fab Fragment and Complexation With Membrane Proteins: Implications for Co-

Crystallization”,

, 290, 3576-3591, (2015).

Section D: Biological Crystallography

46897. Michael T. Perfetti, Brandi M. Baughman, Bradley M. Dickson, Yunxiang Mu, Gaofeng Cui, Pavel Mader, Aiping Dong, Jacqueline L. Norris,

Scott B. Rothbart, Brian D. Strahl, Peter J. Brown, William P. Janzen, Cheryl H. Arrowsmith, Georges Mer, KEVIN MCBRIDE, Grant G-1847,

(The University of Texas M. D. Anderson Cancer Center), Lindsey I. James and Stephen V. Frye “Identification of a Fragment-Like Small

Molecule Ligand for the Methyl-Lysine Binding Protein, 53BP1”,

, D71, 896-906, (2015).


46898. Ha T.M. Le, Nadia S. El-Hamdi and OGNJEN Š. MILJANIĆ, Grant E-1768, (University of Houston), “Benzobisimidazole Cruciform

Fluorophores”,

, 10, 1072-1081, (2015).


46899. Teng-Hao Chen, Ilya Popov, Yu-Chun Chuang, Yu-Sheng Chen and OGNJEN Š. MILJANIĆ, Grant E-1768, (University of Houston), “A

Mesoporous Metal−Organic Framework Based on a Shape-Persistent Macrocycle”,

, 80, 5210-5217, (2015).


46900. Christopher H. Hendon, Kate E. Wittering, Teng-Hao Chen, Watchereeya Kaveevivitchai, Ilya Popov, Keith T. Butler, Chick C. Wilson, Dyanne L.

Cruickshank, OGNJEN Š. MILJANIĆ, Grant E-1768, (University of Houston) and Aron Walsh, “Absorbate-Induced Piezochromism in a Porous

Molecular Crystal”,

, 51, 6340-6342, (2015).

Nano Letters

46901. Chia-Wei Hsu and OGNJEN Š. MILJANIĆ, Grant E-1768, (University of Houston), “Adsorption-Driven Self-Sorting of Dynamic Imine

Libraries”,

, 15, 2149-2154, (2015).


46902. Ilya Popov, Teng-Hao Chen, Sergey Belyakov, Olafs Daugulis, Steven E. Wheeler and OGNJEN Š. MILJANIĆ, Grant E-1768, (University of

Houston), “Macrocycle Embrace: Encapsulation of Fluoroarenes by m-Phenylene Ethynylene Host”,

, 54, 2219-2222, (2015).


46903. Teng-Hao Chen, Ilya Popov, Watchareeya Kaveevivitchai, Yu-Chun Chuang, Yu-Sheng Chen, Olafs Daugulis, Allan J. Jacobson and OGNJEN Š.

MILJANIĆ, Grant E-1768, (University of Houston), “Thermally Robust and Porous Noncovalent Organic Framework With High Affinity for


, 21, 2750-

2754, (2015).


46904. Teng-Hao Chen, Ilya Popov, Watchareeya Kaveevivitchai and OGNJEN Š. MILJANIĆ, Grant E-1768, (University of Houston), “Metal−Organic

Frameworks: Rise of the Ligands”,

, 5, 5131(1-8), (2014).


46905. Rio Carlo Lirag and OGNJEN Š. MILJANIĆ, Grant E-1768, (University of Houston), “Four Acid-Catalysed Dehydration Reactions Proceed

Without Interference”,

, 26, 4322-4325, (2014).


46906. Musabbir A. Saeed, Ha T.M. Le and OGNJEN Š. MILJANIĆ, Grant E-1768, (University of Houston), “Benzobisoxazole Cruciforms as

Fluorescent Sensors”,

, 50, 9401-9404, (2014).


46907. Richa Sharma, April M. Sawvel, Bastian Barton, Angang Dong, Raffaella Buonsanti, Anna Llordes, Eric Schaible, Stephanus Axnanda, Zhi Liu,

Jeffrey J. Urban, Dennis Nordlund, Christian Kisielowski and DELIA J. MILLIRON, Grant F-1848, (The University of Texas at Austin),

“Nanocrystal Superlattice Embedded within an Inorganic Semiconducting Matrix by in Situ Ligand Exchange: Fabrication and Morphology”,

, 47, 2074-2083, (2014).


46908. Alina M. Schimpf, Sebastien D. Lounis, Evan L. Runnerstrom, DELIA J. MILLIRON, Grant F-1848, (The University of Texas at Austin) and

Daniel R. Gamelin, “Redox Chemistries and Plasmon Energies of Photodoped In2O3 and Sn-Doped In2O3 (ITO) Nanocrystals”,

, 27, 2755-2758, (2015).

Journal of the


46909. Ankit Agrawal, Ilka Kriegel and DELIA J. MILLIRON, Grant F-1848, (The University of Texas at Austin), “Shape-Dependent Field

Enhancement and Plasmon Resonance of Oxide Nanocrystals”,

, 137, 518-524, (2015).

The Journal of Physical Chemistry C, 119, 6227-6238, (2015).

174

46910. Ajay Singh, Amita Singh, Jim Ciston, Karen Bustillo, Dennis Nordlund and DELIA J. MILLIRON, Grant F-1848, (The University of Texas at

Austin), “Synergistic Role of Dopants on the Morphology of Alloyed Copper Chalcogenide Nanocrystals”, Journal of the American Chemical

Society

46911. Daniel V. Nickel, Michael T. Ruggiero, Timothy M. Korter and DANIEL MITTLEMAN, Grant C-1850, (Rice University), “Terahertz Disorder-

Localized Rotational Modes and Lattice Vibrational Modes in the Orientationally-Disordered and Ordered Phases of Camphor”,

, 137, 6464-6467, (2015).

Physical


46912. Fabien Gelat, Claire Lacomme, Olivier Berger, Laurent Gavara and JEAN-LUC MONTCHAMP, Grant P-1666, (Texas Christian University),

“Synthesis of (Phosphonomethyl)phosphinate Pyrophosphate Analogues via the Phospha-Claisen Condensation”,

, 17, 6734-6740, (2015).

Organic and Biomolecular

Chemistry

46913. Binod K. Rai, Iain W.H. Oswald, Jiakui K. Wang, Gregory T. McCandless, Julia Y. Chan and EMILIA MOROSAN, Grant C-1791, (Rice

University), “Superconductivity in Single Crystals of Lu3T4Ge13−x (T = Co, Rh, Os) and Y3T4Ge13−x (T = Ir, Rh, Os)”,

, 13, 825-833, (2015).


46914. Binod K. Rai and EMILIA MOROSAN, Grant C-1791, (Rice University), “Intermediate Valence in Single Crystals of (Lu1−x Ybx)3Rh4Ge13 (0 ≤ x

≤ 1)”,

, 27,

2488-2494, (2015).

APL Materials

46915. Paul R. Abel, Kyle C. Klavetter, Adam Heller and CHARLES B. MULLINS, Grant F-1436, (The University of Texas at Austin), “Thin

Nanocolumnar Ge0.9Se0.1 Films Are Rapidly Lithiated/Delithiated”,

, 3, 041511(1-8), (2015).


46916. Wen-Yueh Yu, Gregory M. Mullen, David W. Flaherty and CHARLES B. MULLINS, Grant F-1436, (The University of Texas at Austin),

“Selective Hydrogen Production from Formic Acid Decomposition on Pd−Au Bimetallic Surfaces”,

, 118, 17407-17412, (2014).


46917. Kyle C. Klavetter, Stephany Garcia, Naween Dahal, Jonathan L. Snider, J. Pedro de Souza, Trevor H. Cell, Mark A. Cassara, Adam Heller, Simon

M. Humphrey and CHARLES B. MULLINS, Grant F-1436, (The University of Texas at Austin), “Li- and Na-Reduction Products of Meso-

Co3O4 Form High-Rate, Stably Cycling Battery Anode Materials”,

,

136, 11070-11078, (2014).

Journal of Materials Chemsitry A

46918. Kyle C. Klavette, Jonathan L. Snider, J. Pedro de Souza, Han Tu, Trevor H. Cell, Joon Hee Cho, Christopher J. Ellison, Adam Heller and

CHARLES B. MULLINS, Grant F-1436, (The University of Texas at Austin), “A Free-Standing, Flexible Lithium-Ion Anode Formed from an

Air-Dried Slurry Cast of High Tap Density SnO2, CMC Polymer Binder and Super-P Li”,

, 2, 14209-14221, (2014).


46919. William D. Chemelewski, Jacob R. Rosenstock and CHARLES B. MULLINS, Grant F-1436, (The University of Texas at Austin),

“Electrodeposition of Ni-Doped FeOOH Oxygen Evolution Reaction Catalyst for Photoelectrochemical Water Splitting”

, 2, 14459-14467,

(2014).

Journal of Materials

Chemistry A

46920. Paul R. Abel, Meredith G. Fields, Adam Heller and CHARLES B. MULLINS, Grant F-1436, (The University of Texas at Austin),

“Tin−Germanium Alloys as Anode Materials for Sodium-Ion Batteries”,

, 2, 14957-14962, (2014).


46921. Gregory M. Mullen and CHARLES B. MULLINS, Grant F-1436, (The University of Texas at Austin), “Water’s Place in Au Catalysis”,

, 6, 15860-15867, (2014).

Science

46922. Paul R. Abel, Kyle C. Klavetter, Karalee Jarvis, Adam Heller and CHARLES B. MULLINS, Grant F-1436, (The University of Texas at Austin),

“Sub-Stoichiometric Germanium Sulfide Thin-Films as a High-Rate Lithium Storage Material”,

,

345, 1564-1565, (2014).


46923. Alexander J.E. Rettie, Shirin Mozaffari, Martin D. McDaniel, Kristen N. Pearson, John G. Ekerdt, John T. Markert and CHARLES B. MULLINS,

Grant F-1436, (The University of Texas at Austin), “Pulsed Laser Deposition of Epitaxial and Polycrystalline Bismuth Vanadate Thin Films”,

, 2, 19011-19018,

(2014).

The


46924. Alexander J.E. Rettie, William D. Chemelewski, Jeffrey Lindemuth, John S. McCloy, Luke G. Marshall, Jianshi Zhou, David Emin and

CHARLES B. MULLINS, Grant F-1436, (The University of Texas at Austin), “Anistropic Small-Polaron Hopping in W:BiVO4 Single Crystals”,

, 118, 26543-26550, (2014).


46925. Gregory M. Mullen, Liang Zhang, Edward J. Evans, Jr., Ting Yan, Graeme Henkelman and CHARLES B. MULLINS, Grant F-1436, (The

University of Texas at Austin), “Control of Selectivity in Allylic Alcohol Oxidation on Gold Surfaces: The Role of Oxygen Adatoms and Hydroxyl

Species”,

, 106, 022106(1-5), (2015).


46926. Asha Gupta, Preetam Singh, Hugo Celio, CHARLES B. MULLINS, Grant F-1436, (The University of Texas at Austin) and John B.

Goodenough, “Conditions for TaIV−TaIV Bonding in Trirutile LixMTa2O6”,

, 17, 4730-4738, (2015).


175

46927. Kyle C. Klavetter, J. Pedro de Souza, Adam Heller and CHARLES B. MULLINS, Grant F-1436, (The University of Texas at Austin), “High Tap

Density Microparticles of Selenium-Doped Germanium as a High Efficiency, Stable Cycling Lithium-Ion Battery Anode Material”, Journal of


46928. Sean M. Wood, Emily J. Powell, Adam Heller and CHARLES B. MULLINS, Grant F-1436, (The University of Texas at Austin), “Lithiation and

Delithiation of Lead Sulfide (PbS)”,

, 3, 5829-5834, (2015).


46929. Wen-Yueh Yu, Liang Zhang, Gregory M. Mullen, Graeme Henkelman and CHARLES B. MULLINS, Grant F-1436, (The University of Texas at

Austin), “Oxygen Activation and Reaction on Pd−Au Bimetallic Surfaces”,

, 162, A1182-A1185, (2015).


46930. Hoang X. Dang, Kyle C. Klavetter, Melissa L. Meyerson, Adam Heller and CHARLES B. MULLINS, Grant F-1436, (The University of Texas at

Austin), “Tin Microparticles for a Lithium Ion Battery Anode with Enhanced Cycling Stabiltiy and Efficiency Derived from Se-Doping”,

, 119, 11754-11762, (2015).

Journal of


46931. Hoang X. Dang, Alexander J.E. Rettie and CHARLES B. MULLINS, Grant F-1436, (The University of Texas at Austin), “Visible-Light-Active

NiV2O6 Films for Photoelectrochemical Water Oxidation”,

, 3, 13500-13506, (2015).


46932. Matthias Hempel, Kris Hagel, JOSEPH B. NATOWITZ, Grant A-0330, (Texas A&M University), Gerd Röpke and Stefan Typel, “Constraining

Supernova Equations of State with Equilibrium Constants from Heavy-Ion Collisions”,

, 119, 14524-14531, (2015).

Physical Review C

46933. S. Wuenschel, H. Zheng, K. Hagel, B. Meyer, M. Barbui, E. J. Kim, G. Röpke and JOSEPH B. NATOWITZ, Grant A-0330, (Texas A&M

University), “Nucleation and Cluster Formation in Low-Density Nucleonic Matter: A Mechanism for Ternary Fission”,

, 91, 045805(1-18), (2015).

Physical Review C

46934. W. Lin, X. Liu, M. R. D. Rodrigues, S. Kowalski, R. Wada, M. Huang, S. Zhang, Z. Chen, J. Wang. G. Q. Xiao, R. Han, Z. Jin, J. Liu, P. Ren, F.

Shi, T. Keutgen, K. Hagel, M. Barbui, C. Bottosso, A. Bonasera, JOSEPH B. NATOWITZ, Grant A-0330, (Texas A&M University), T. Materna,

L. Qin, P. K. Sahu and H. Zheng, “Experimental Reconstruction of Primary Hot Isotopes and Characteristic Properties of the Fragmenting Source

in Heavy-Ion Reactions Near the Fermi Energy”,

, 90,

011601(1-5), (2014).

Physical Review C

46935. W. Bang, H. J. Quevedo, A. C. Bernstein, G. Dyer, Y. S. Ihn, J. Cortez, F. Aymond, E. Gaul, M. E. Donovan, M. Barbui, A. Bonasera, JOSEPH B.

NATOWITZ, Grant A-0330, (Texas A&M University), B. J. Albright, J. C. Fernández and T. Ditmire, “Charaterization of Deuterium Clusters

Mixed with Helium Gas for an Application in Beam-Target-Fusion Experiments”,

, 90, 044603(1-11), (2014).

Physical Review E

46936. X. Liu, W. Lin, R. Wada, M. Huang, Z. Chen, G. Q. Xiao, S. Zhang, X. Jin, R. Han, J. Liu, F. Shi, H. Zheng, JOSEPH B. NATOWITZ, Grant A-

0330, (Texas A&M University) and A. Bonasera, “Primary Isotope Yields and Characteristic Properties of the Fragmenting Source in Heavy-Ion

Reactions Near the Fermi Energy”,

, 90, 063109(1-8), (2014).

Physical Review C

46937. W. Bang, K. Kim, K. D. D. Rathanyaka, W. Teizer, I. F. Lyuksyutov and DONALD G. NAUGLE, Grant A-0514, (Texas A&M University),

“Manipulating Superconducting Films with Magnetic Nanostripes”,

, 90, 014605(1-9), (2014).

Physica C

46938. Yin-Long Han, Sheng-Chun Shen, Jie You, Hai-Ou Li, Zhong-Zhong Luo, Cheng-Jian Li, Guo-Liang Qu, Chang-Min Xiong, Rui-Fen Dou, Lin

He, DONALD G. NAUGLE, Grant A-0514, (Texas A&M University), Guo-Ping Guo and Jia-Cai Nie, “Two-Dimensional Superconductivity at

(110) LaAIO3/SrTiO3 Interfaces”,

, 493, 89-92, (2013).


46939. Xingye Lu, J. T. Park, Rui Zhang, Huiqian Luo, ANDRIY NEVIDOMSKYY, Grant C-1818, (Rice University), Qimiao Si and Pengcheng Dai,


, 105, 192603(1-5), (2014).

Science

46940. Jian Lin, Heng Ji, Michael W. Swift, Will J. Hardy, Zhiwei Peng, Xiujun Fan, ANDRIY NEVIDOMSKYY, Grant C-1818, (Rice University),

James M. Tour and Douglas Natelson, “Hydrogen Diffusion and Stabilization in Single-Crystal VO2 Micro/Nanobeams by Direct Atomic

Hydrogenation”,

, 345, 657-660, (2014).

Nano Letters

46941. J. H. Pixley, Aditya Shashi and ANDRIY NEVIDOMSKYY, Grant C-1818, (Rice University), “Frustration and Multicriticality in the

Antiferromagnetic Spin-1 Chain”,

, 14, 5445-5451, (2014).

Physical Review B

46942. Zhentao Wang and ANDRIY NEVIDOMSKYY, Grant C-1818, (Rice University), “Orbital Nematic Order and Interplay with Magnetism in the

Two-Orbital Hubbard Model”,

, 90, 214426(1-23), (2014).

Journal of Physics: Condensed Matter

46943. E. Svanidze, Jiakui K. Wang, T. Besara, L. Liu, Q. Huang, T. Siegrist, B. Frandsen, J. W. Lynn, ANDRIY NEVIDOMSKYY, Grant C-1818,

(Rice University), Monika B. Gamża, M. C. Aronson, Y. J. Uemura and E. Morosan, “An Intinerant Antiferromagnetic Metal without Magnetic

Constituents”,

, 27, 225602(1-11), (2015).


46944. KYRIACOS C. NICOLAOU, Grant C-1819, (Rice University), Philipp Heretsch, Abdelatif ElMarrouni, Christopher R.H. Hale, Kiran K.

Pulukuri, Avinash K. Kudva, Vivek Narayan and K. Sandeep Prabhu, “Total Synthesis of ∆ 12-Prostaglandin J3, a Highly Potent and Selective

Antileukemic Agent”,

, 6, 7701(1-7), (2015).


176

46945. KYRIACOS C. NICOLAOU, Grant C-1819, (Rice University), Christopher R.H. Hale, Christian Nilewski, Heraklidia A. Ioannidou, Abdelatif

ElMarrouni, Lizanne G. Nilewski, Kathryn Beabout, Tim T. Wang and Yousif Shamoo, “Total Synthesis of Viridicatumtoxin B and Analogues

Thereof: Strategy Evolution, Structural Revision and Biological Evaluation”, Journal of the American Chemical Society

46946. KYRIACOS C. NICOLAOU, Grant C-1819, (Rice University), Philipp Heretsch, Tsuyoshi Nakamura, Anna Rudo, Michio Murata and Keiichi

Konoki, “Systhesis and Biological Evaluation of QRSTUVWXYZA’ Domains of Maitotoxin”,

, 136, 12137-12160,

(2014).


46947. KYRIACOS C. NICOLAOU, Grant C-1819, (Rice University), Quan Cai, Bo Qin, Mette T. Petersen, Remi J.T. Mikkelsen and Philipp Heretsch,

“Total Synthesis of Trioxacarcin DC-45-A2”,

, 136,

16444-16451, (2014).


46948. KYRIACOS C. NICOLAOU, Grant C-1819, (Rice University), Christian Nilewski, Christopher R.H. Hale, Christopher F. Ahles, Chiao An

Chiu, Christian Ebner, Abdelatif ElMarrouni, Lifeng Yang, Katherine Stiles and Deepak Nagrath, “Synthesis and Biological Evaluation of Dimeric

Furanoid Macroheterocycles: Discovery of New Anticancer Agents”,

, 54, 1-6, (2015).


46949. Xiao Li, Fan Zhang, QIAN NIU, Grant F-1255, (The University of Texas at Austin) and A. H. MacDonald, “Spontaneous Layer-Pseudospin

Domain Walls in Bilayer Graphene”,

, 137, 4766-4770, (2015).


46950. Ran Cheng, Jiang Xiao, QIAN NIU, Grant F-1255, (The University of Texas at Austin) and Arne Brataas, “Spin Pumping and Spin-Transfer

Torques in Antiferromagnets”

, 113, 116803(1-5), (2014).


46951. Rui-Lin Chu, Xiao Li, Sanfeng Wu, QIAN NIU, Grant F-1255, (The University of Texas at Austin), Wang Yao, Xiaodong Xu and Chuanwei

Zhang, “Valley-Splitting and Valley-Dependent Inter-Landau-Level Optical Transitions in Monolayer MoS2 Quantum Hall Systems”,

, 113, 057601(1-5), (2014).

Physical

Review B

46952. G. Y. Guo, QIAN NIU, Grant F-1255, (The University of Texas at Austin) and N. Nagaosa, “Anomalous Nernst and Hall Effects in Magnetized

Platinum and Palladium”,

, 90, 045427(1-5), (2014).

Physical Review B

46953. Bob Y. Zheng, Hangqi Zhao, Alejandro Manjavacas, Michael McClain, PETER J.A. NORDLANDER, Grant C-1222, (Rice University) and

Naomi J. Halas, “Distinguishing between Plasmon-Induced and Photoexcited Carriers in a Device Geometry”,

, 89, 214406(1-6), (2014).


46954. Fangfang Wen, Yue Zhang, Samuel Gottheim, Nicholas S. King, Yu Zhang, PETER J.A. NORDLANDER, Grant C-1222, (Rice University) and

Naomi J. Halas, “Charge Transfer Plasmons: Optical Frequency Conductances and Tunable Infrared Resonances”,

, 6, 7797(1-

7), (2015).

ACS Nano

46955. Wei-Shun Chang, Fangfang Wen, Debadi Chakraborty, Man-Nung Su, Yue Zhang, Bo Shuang, PETER J.A. NORDLANDER, Grant C-1222,

(Rice University), John E. Sader, Naomi J. Halas and Stephan Link, “Tuning the Acoustic Frequency of a Gold Nanodisk Through its Adhesion

Layer”,

, 9, 6428-6435,

(2015).


46956. Michael J. McClain, Andrea E. Schlather, Emilie Ringe, Nicholas S. King, Lifei Liu, Alejandro Manjavacas, Mark W. Knight, Ish Kumar, Kenton

H. Whitmire, Henry O. Everitt, PETER J.A. NORDLANDER, Grant C-1222, (Rice University) and Naomi J. Halas, “Aluminum Nanocrystals”,

, 6, 7022(1-8), (2015).

Nano Letters

46957. Jared K. Day, Nicolas Large, PETER J.A. NORDLANDER, Grant C-1222, (Rice University) and Naomi J. Halas, “Standing Wave Plasmon

Modes Interact in an Antenna-Coupled Nanowire”,

, 15, 2751-2755, (2015).

Nano Letters

46958. Lisa V. Brown, Xiao Yang, Ke Zhao, Bob Y. Zheng, PETER J.A. NORDLANDER, Grant C-1222, (Rice University) and Naomi J. Halas, “Fan-

Shaped Gold Nanoantennas above Reflective Substrates for Surface-Enhanced Infrared Absorption (SEIRA)”,

, 15, 1324-1330, (2015).

Nano Letters

46959. Yang Cao, Alejandro Manjavacas, Nicolas Large and PETER J.A. NORDLANDER, Grant C-1222, (Rice University), “Electron Energy-Loss

Spectroscopy Calculation in Finite-Difference Time-Domain Package”,

, 15, 1272-1280, (2015).

ACS Photonics

46960. Rubén Esteban, Garikoitz Aguirregabiria, Andrey G. Borisov, Yumin M. Wang, PETER J.A. NORDLANDER, Grant C-1222, (Rice University),

Garnett W. Bryant and Javier Aizpurua, “The Morphology of Narrow Gaps Modifies the Plasmonic Response”,

, 2, 369-375, (2015).

ACS Photonics

46961. Mark L. Brongersma, Naomi J. Halas and PETER J.A. NORDLANDER, Grant C-1222, (Rice University), “Plasmon-Induced Hot Carrier

Science and Technology”,

, 2, 295-305, (2015).

Nature Nanotechnology


Emilia Morosan, Stephan Link, PETER J.A. NORDLANDER, Grant C-1222, (Rice University) and Naomi J. Halas, “Impurity-Induced Plasmon


, 10, 25-34, (2015).

The Journal of Physical Chemistry B, 118, 14056-14061, (2014).

177

46963. Hui Zhang, Vikram Kulkarni, Emil Prodan, PETER J.A. NORDLANDER, Grant C-1222, (Rice University) and Alexander O. Govorov, “Theory

of Quantum Plasmon Resonances in Doped Semiconductor Nanocrystals”, The Journal of Physical Chemistry C

46964. Yimin Kang, Sina Najmaei, Zheng Liu, Yanjun Bao, Yumin Wang, Xing Zhu, Naoli J. Halas, PETER J.A. NORDLANDER, Grant C-1222,

(Rice University), Pulickel M. Ajayan, Jun Lou and Zheyu Fang, “Plasmonic Hot Electron Induced Structural Phase Transition in a MoS2

Monolayer”,

, 118, 16035-16042, (2014).

Advanced Materials

46965. Nathaniel J. Hogan, Alexander S. Urban, Ciceron Ayala-Orozco, Alberto Pimpinelli, PETER J.A. NORDLANDER, Grant C-1222, (Rice

University) and Naomi J. Halas, “Nanoparticles Heat through Light Localization”,

, 26, 6467-6471, (2014).

Nano Letters

46966. Bob Y. Zheng, Yumin Wang, PETER J.A. NORDLANDER, Grant C-1222, (Rice University) and Naomi J. Halas, “Color-Selective and CMOS-

Compatible Photodetection Based on Aluminum Plasmonics”,

, 14, 4640-4645, (2014).

Advanced Materials

46967. Jana Olson, Alejandro Manjavacas, Lifei Liu, Wei-Shun Chang, Benjamin Foerster, Nicholas S. King, Mark W. Knight, PETER J.A.

NORDLANDER, Grant C-1222, (Rice University), Naomi J. Halas and Stephan Link, “Vivid, Full-Color Aluminum Plasmonic Pixels”,

, 26, 6318-6323, (2014).


46968. Alejandro Manjavacas, Jun G. Liu, Vikram Kulkarni and PETER J.A. NORDLANDER, Grant C-1222, (Rice University), “Plasmon-Induced Hot

Carriers in Metallic Nanoparticles”,

, 111, 14348-14353, (2014).

ACS Nano

46969. Michael Brad Strader, Wanye A. Hicks, Tigist Kassa, Eileen Singleton, Jayashree Soman, JOHN S. OLSON, Grant C-0612, (Rice University),

Mitchell J. Weiss, Todd L. Mollan, Michael T. Wilson and Abdu I. Alayash, “Post-Translational Transformation of Methionine to Aspartate Is

Catalyzed by Heme Iron and Driven by Peroxide”,

, 8, 7630-7638, (2014).


46970. Charles Browning, Vladimir N. Nesterov, Xiaoping Wang and MOHAMMAD A. OMARY, Grant B-1542, (University of North Texas),

“Systhesis and Structural Features of [4,4’-Diisopropoxyester-2,2’-Bipyridine], [Dichloro(4,4’-Dissopropoxyester-2,2’-Bi-Pyridine)-Platinum(ii)]

and Its Dichloromethane Solvated Pseudo-Polymorph: Versatile Supramolecular Interactions”,

, 289, 22342-22357, (2014).

Journal of Chemical Crystallography

46971. Sreekar Marpu, Prabhat K. Upadhyay, Duong T. Nguyen, Iain W.H. Oswald, Ravi K. Arvapally, Robby A. Petros, Zhibing Hu and MOHAMMAD

A. OMARY, Grant B-1542, (University of North Texas), “Self-Assembly of Linear Polymers into Phosphorescent Nanoparticles: Optimization

Toward Non-Cytotoxic Bioimaging and Photonic Devices”,

, 45, 277-283,

(2015).


46972. Chi Yang, Ravi K. Arvapally, Sammer M. Tekarli, Gustavo A. Salazar, Oussama Elbjeirami, Xiaoping Wang and MOHAMMAD A. OMARY,

Grant B-1542, (University of North Texas), “Formation of a Flourous/Organic Biphasic Supramolecular Octopus Assembly for Enhanced

Porphyrin Phosphorescence in Air”,

, 119, 12551-12561, (2015).


46973. John J. Determan, Pankaj Sinha, Angela K. Wilson and MOHAMMAD A. OMARY, Grant B-1542, (University of North Texas), “Bonding and

Phosphorescence Trends in 1-D, 2-D and 3-D Oligomers and Extended Excimers of Group 12 Metals: Validation of Cooperativity in Both

Metallophilic and Excimeric Bonding”,

, 54, 4842-4846, (2015).


46974. Dawei Feng, Kecheng Wang, Zhangwen Wei, Ying-Pin Chen, Cory M. Simon, Ravi K. Arvapally, Richard L. Martin, Mathieu Bosch, Tian-Fu Liu,

Stephen Fordham, Daqiang Yuan, MOHAMMAD A. OMARY, Grant B-1542, (University of North Texas), Maciej Haranczyk, Berend Smit and

Hong-Cai Zhou, “Kinetically Tuned Dimensional Augmentation as a Versatile Synthetic Route Towards Robust Metal-Organic Frameworks”,

, 119, 2015-2028, (2015).


46975. Charles Browning, Joshua M. Hudson, Eric W. Reinheimer, Fang-Ling Kuo, Roy N. McDougald, Jr., Hassan Rabaâ, Hongjun Pan, John Bacsa,

Xiaoping Wang, Kim R. Dunbar, Nigel D. Shepherd and MOHAMMAD A. OMARY, Grant B-1542, (University of North Texas), “Synthesis,

Spectroscopic Properties and Photoconductivity of Black Absorbers Consisting of Pt(Bypyridine)(Dithiolate) Charge Transfer Complexes in the

Presence and Absence of Nitrofluorenone Acceptors”,

, 5, 5723(1-8), (2014).


46976. Xingcheng Lin, Nathanial R. Eddy, Jeffrey K. Noel, Paul C. Whitford, Qinghua Wang, Jianpeng Ma and JOSÉ ONUCHIC, Grant C-1792, (Rice

University), “Order and Disorder Control the Functional Rearrangement of Influenza Hemagglutinin”,

, 136, 16185-16200, (2014).


Sciences

46977. Li Sun, Jeffrey K. Noel, Joanna I. Sulkowska, Herbert Levine and JOSÉ ONUCHIC, Grant C-1792, (Rice University), “Connecting Thermal and

Mechanical Protein (Un)folding Landscapes”,

, 111, 12049-12054, (2014).

Biophysical Journal

46978. Paul C. Whitford and JOSÉ ONUCHIC, Grant C-1792, (Rice University), “What Protein Folding Teaches Us About Biological Function and

Molecular Machines”,

, 107, 2950-2961, (2014).

Current Opinion in Structural Biology, 30, 57-62, (2015).

178

46979. Ryan L. Hayes, Jeffrey K. Noel, Ana Mandic, Paul C. Whitford, Karissa Y. Sanbonmatsu, Udayan Mohanty and JOSÉ ONUCHIC, Grant C-

1792, (Rice University), “Generalized Manning Condensation Model Captures the RNA Ion Atmosphere”, Physical Review Letters

46980. Dor Salomon, John A. Klimko and KIM ORTH, Grant I-1561, (The University of Texas Southwestern Medical Center), “H-NS Regulates the

Vibrio parahaemolyticus Type VI Secretion System 1”,

, 114,

258105(1-6), (2015).

Microbiology

46981. Thomas Calder, Marcela de Souza Santos, Victoria Attah, John Klimko, Jessie Fernandez, Dor Salomon, Anne-Marie Krachler and KIM ORTH,

Grant I-1561, (The University of Texas Southwestern Medical Center), “Structural and Regulatory Mutations in Vibrio parahaemolyticus Type III

Secretion Systems Display Variable Effects on Virulence”,

, 160, 1867-1873, (2014).

FEMS Microbiology Letters

46982. Xiaobo Yu, Andrew R. Woolery, Phi Luong, Yi Heng Hao, Markus Grammel, Nathan Westcott, Jin Park, Jie Wang, Xiaofang Bian, Gokhan

Demirkan, Howard C. Hang, KIM ORTH, Grant I-1561, (The University of Texas Southwestern Medical Center) and Joshua LaBaer, “Copper-

Catalyzed Azide-Alkyne Cycloaddition (Click Chemistry)-Based Detection of Global Pathogen-Host AMPylation on Self-Assembled Human

Protein Microarrays”,

, 361, 107-114, (2014).

Molecular and Cellular Proteomics

46983. Anju Sreelatha, Terry L. Bennett, Emily M. Carpinone, Kevin M. O’Brien, Kamyron D. Jordan, Dara L. Burdette, KIM ORTH, Grant I-1561,

(The University of Texas Southwestern Medical Center) and Vincent J. Starai, “Vibrio Effector Protein VopQ Inhibits Fusion of V-

ATPase−Containing Membranes”,

, 13, 3164-3176, (2014).


46984. Thomas Calder, Lisa N. Kinch, Jessie Fernandez, Dor Salomon, Nick V. Grishin and KIM ORTH, Grant I-1561, (The University of Texas

Southwestern Medical Center), “Vibrio Type III Effector VPA 1380 Is Related to the Cysteine Protease Domain of Large Bacterial Toxins”,

, 112, 100-105, (2015).

PLoS

One

46985. Hyeilin Ham, Andrew R. Woolery, Charles Tracy, Drew Stenesen, Helmut Krämer and KIM ORTH, Grant I-1561, (The University of Texas

Southwestern Medical Center), “Unfolded Protein Response-Regulated Drosophila Fic (dFic) Protein Reversibly AMPylates BiP Chaperone

During Endoplasmic Reticulum Homeostasis”,

, 9, e104387(1-8), (2014).


46986. Marcela de Souza Santos and KIM ORTH, Grant I-1561, (The University of Texas Southwestern Medical Center), “Intracellular Vibrio

parahaemolyticus Escapes the Vacuole and Establishes a Replicative Niche in the Cytosol of Epithelial Cells”,

, 289, 36059-36069, (2014).

mBio

46987. Andrew R. Woolery, Xiaobo Yu, Joshua LaBaer and KIM ORTH, Grant I-1561, (The University of Texas Southwestern Medical Center),

“AMPylation of Rho GTPases Subverts Multiple Host Signaling Processes”,

, 5, e01506-14(1-9), (2014).


46988. Marcela de Souza Santos and KIM ORTH, Grant I-1561, (The University of Texas Southwestern Medical Center), “Subversion of the

Cytoskeleton by Intracellular Bacteria: Lessons from Listeria, Salmonella and Vibrio”,

, 289, 32977-32988, (2014).

Cellular Microbiology

46989. Chandra Mouli Palit, Daniel J. Graham, Chun-Hsing Chen, Bruce M. Foxman and OLEG V. OZEROV, Grant A-1717, (Texas A&M University),

“Reduction of CO2 to Free CO by a Pd(I)−Pd(I) Dimer”,

, 17, 164-173, (2015).


46990. Jillian J. Davidson, C. M. Nagaraja, Chun-Hsing Chen, Bruce M. Foxman and OLEG V. OZEROV, Grant A-1717, (Texas A&M University),

“Palladium Complexes of a New Phosphine-Amido-Siloxide Pincer Ligand with Variable Degrees of Protonation”,

, 50, 12840-12842, (2014).


46991. Christopher J. Pell and OLEG V. OZEROV, Grant A-1717, (Texas A&M University), “A Series of Pincer-Ligated Rhodium Complexes as

Catalysts for the Dimerization of Terminal Alkynes”,

, 422,

70-77, (2014).

ACS Catalysis

46992. Samuel D. Timpa, Christopher J. Pell, Jia Zhou and OLEG V. OZEROV, Grant A-1717, (Texas A&M University), “Fate of Aryl/Amido

Complexes of Rhodium(III) Supported by a POCOP Pincer Ligand: C−N Reductive Elimination, β-Hydrogen Elimination and Relevance to

Catalysis”,

, 4, 3470-3480, (2014).

Organometallics

46993. Samuel D. Timpa, Jia Zhou, Nattamai Bhuvanesh and OLEG V. OZEROV, Grant A-1717, (Texas A&M University), “Potential Carbon−Fluorine

Reductive Elimination from Pincer-Supported Rh(III) and Dominating Side Reactions: Theoretical and Experimental Examination”,

, 33, 5254-5262, (2014).

Organometallics

46994. Samuel D. Timpa, Christopher J. Pell and OLEG V. OZEROV, Grant A-1717, (Texas A&M University), “A Well-Defined (POCOP)Rh Catalyst

for the Coupling of Aryl Halides with Thiols”,

, 33, 6210-6217, (2014).


46995. Jillian J. Davidson, Jessica C. DeMott, Christos Douvris, Claudia M. Fafard, Nattamai Bhuvanesh, Chun-Hsing Chen, David E. Herbert, Chun-I

Lee, Billy J. McCulloch, Bruce M. Foxman and OLEG V. OZEROV, Grant A-1717, (Texas A&M University), “Comparison of the Electronic

Properties of Diarylamido-Based PNZ Pincer Ligands: Redox Activity at the Ligand and Donor Ability Toward the Metal”,

, 136, 14772-14779, (2014).

Inorganic Chemistry,

54, 2916-2935, (2015).

179

46996. Rodrigo Ramírez-Contreras, Nattamai Bhuvanesh and OLEG V. OZEROV, Grant A-1717, (Texas A&M University), “Cycloaddition and C−H

Activation Reactions of a Tantalum Alkylidyne”, Organometallics

46997. Robinson I. Roacho, Alejandro Metta-Magaña, Eduardo Peña-Cabrera and KEITH H. PANNELL, Grant AH-0546, (The University of Texas at

El Paso), “Unprecedented One-Pot Sequential Thiolate Substitutions Under Mild Conditions Leading to a Red Emissive BODIPY Dye 3,5,8-

Tris(PhS)-BODIPY”,

, 34, 1143-1146, (2015).

Organic and Biomolecular Chemistry

46998. Vida Jamali, Natnael Behabtu, Bohdan Senyuk, J. Alex Lee, Ivan I. Smalyukh, Paul van der Schoot and MATTEO PASQUALI, Grant C-1668,

(Rice University), “Experimental Realization of Crossover in Shape and Director Field of Nematic Tactoids”,

, 13, 995-999, (2015).

Physical Review E

46999. Bohdan Senyuk, Natnael Behabtu, Angel Martinez, Taewoo Lee, Dmitri E. Tsentalovich, Gabriel Ceriotti, James M. Tour, MATTEO

PASQUALI, Grant C-1668, (Rice University) and Ivan I. Smalyukh, “Three-Dimensional Patterning of Solid Microstructures Through Laser

Reduction of Colloidal Graphene Oxide in Liquid-Crystalline Dispersions”,

, 91, 042507(1-7),

(2015).


47000. Flavia Vitale, Samantha R. Summerson, Behnaam Aazhang, Caleb Kemere and MATTEO PASQUALI, Grant C-1668, (Rice University),

“Neural Stimulation and Recording with Bidrectional, Soft Carbon Nanotube Fiber Microelectrodes”,

, 6, 7157(1-7), (2015).

ACS Nano

47001. O. Kleinerman, A. Nicholas G. Parra-Vasquez, M. J. Green, N. Behabtu, J. Schmidt, E. Kesselman, C. C. Young, Y. Cohen, MATTEO

PASQUALI, Grant C-1668, (Rice University) and Y. Talmon, “Cryogenic-Temperature Electron Microscopy Direct Imaging of Carbon

Nanotubes and Graphene Solutions in Superacids”,

, 9, 4465-4474, (2015).

Journal of Microscopy

47002. Shaghayegh Agah, MATTEO PASQUALI, Grant C-1668, (Rice University) and Anatoly B. Kolomeisky, “Theoretical Analysis of Selectivity

Mechanisms in Molecular Transport through Channels and Nanopores”,

, 259, 16-25, (2015).


47003. Jinzhang Liu, Francesca Mirri, Marco Notarianni, MATTEO PASQUALI, Grant C-1668, (Rice University) and Nunzio Motta, “High

Performance All-Carbon Thin Film Supercapacitors”,

, 142, 044705(1-10), (2015).


47004. Brian V. Popp, Dillon H. Miles, Jake A. Smith, Irene M. Fong, MATTEO PASQUALI, Grant C-1668, (Rice University) and Zachary T. Ball,

“Stabilization and Functionalization of Single-Walled Carbon Nanotubes with Polyvinylpyrrolidone Copolymers for Applications in Aqueous

Media”,

, 274, 823-830, (2015).


47005. Seokwon Pok, Flavia Vitale, Shannon L. Eichmann, Omar M. Benavides, MATTEO PASQUALI, Grant C-1668, (Rice University) and Jeffrey

G. Jacot, “Biocompatible Carbon Nanotube−Chitosan Scaffold Matching the Electrical Conductivity of the Heart”,

, 53, 337-343, (2015).

ACS Nano

47006. Chengmin Jiang, Avishek Saha, Colin C. Young, Daniel Paul Hashim, Carolyn E. Ramirez, Pulickel M. Ajayan, MATTEO PASQUALI, Grant

C-1668, (Rice University) and Angel A. Marti, “Macroscopic Nanotube Fibers Spun from Single-Walled Carbon Nanotube Polyelectrolytes”,

, 8, 9822-9832,

(2014).

ACS

Nano

47007. MARGARET A. PHILLIPS, Grant I-1257, (The University of Texas Southwestern Medical Center), Julie Lotharius, Kennan Marsh, John

White, Anthony Dayan, Karen L. White, Jacqueline W. Njoroge, Farah El Mazouni, Yanbin Lao, Sreekanth Kokkonda, Diana R. Tomchick, Xiaoyi

Deng, Trevor Laird, Sangeeta N. Bhatia, Sandra March, Caroline L. Ng, David A. Fidock, Sergio Wittlin, Maria Lafuente-Monasterio, Francisco

Javier Gamo Benito, Laura Maria Sanz Alonso, Maria Santos Martinez, Maria Belen Jimenez-Diaz, Santiago Ferrer Bazaga, Iñigo Angulo-

Barturen, John N. Haselden, James Louttit, Yi Cui, Arun Sridhar, Anna-Marie Zeeman, Clemens Kocken, Robert Sauerwein, Koen Dechering,

Vicky M. Avery, Sandra Duffy, Michael Delves, Robert Sinden, Andrea Ruecker, Kristina S. Wickham, Rosemary Rochford, Janet Gahagen,

Lalitha Iyer, Ed Riccio, Jon Mirsalis, Ian Bathhurst, Thomas Rueckle, Xavier Ding, Brice Campo, Didier Leroy, M. John Rogers, Pradipsinh K.

Rathod, Jeremy N. Burrows and Susan A. Charman, “A Long-Duration Dihydroorotate Dehydrogenase Inhibitor (DSM265) for Prevention and

Treatment of Malaria”,

, 8, 9107-9112, (2014).

Science Translational Medicine

47008. Corey Petty and LIONEL W. POIRIER, Grant D-1523, (Texas Tech University), “Using ScalIT for Performing Accurate Rovibrational

Spectroscopy Calculations for Triatomic Molecules: A Practical Guide”,

, 7, DOI: 10.1126/scitranslmed.aaa6645, (2015).

Applied Mathematics

47009. Thomas Halverson and LIONEL W. POIRIER, Grant D-1523, (Texas Tech University), “Large Scale Exact Quantum Dynamics Calculations:

Ten Thousand Quantum States of Acetonitrile”,

, 5, 2756-2763, (2014).


47010. Carlos T. Pineda, Saumya Ramanathan, Klementina Fon Tacer, Jenny L. Weon, Malia B. Potts, Yi-Hung Ou, Michael A. White and PATRICK

RYAN POTTS, Grant I-1821, (The University of Texas Southwestern Medical Center), “Degradation of AMPK by a Cancer-Specific Ubiquitin

Ligase”,

, 624, 37-42, (2015).

Cell

47011. Carlos T. Pineda and PATRICK RYAN POTTS, Grant I-1821, (The University of Texas Southwestern Medical Center), “Oncogenic MAGEA-

TRIM28 Ubiquitin Ligase Downregulates Autophagy by Ubiquitinating and Degrading AMPK in Cancer”,

, 160, 715-728, (2015).

Autophagy, 11, 844-846, (2015).

180

47012. Maria Viskovska, Ramakrishnan Anish, Liya Hu, Dar-Chone Chow, Amy M. Hurwitz, Nicholas G. Brown, Timothy Palzkill, Mary K. Estes and B.

V. VENKATARAM PRASAD, Grant Q-1279, (Baylor College of Medicine), “Probing the Sites of Interactions of Rotaviral Proteins Involved in

Replication”, Journal of Virology

47013. Narayan P. Sastri, Maria Viskovska, Joseph M. Hyser, Mark R. Tanner, Lori B. Horton, Banumathi Sankaran, B. V. VENKATARAM PRASAD,

Grant Q-1279, (Baylor College of Medicine) and Mary K. Estes, “Structural Plasticity of the Coiled-Coil Domain of Rotavirus NSP4”,

, 88, 12866-12881, (2014).

Journal of

Virology

47014. David J. Ashline, Ying Yu, Yi Lasanajak, Xuezheng Song, Liya Hu, Sasirekha Ramani, B. V. VENKATARAM PRASAD, Grant Q-1279,

(Baylor College of Medicine), Mary K. Estes, Richard D. Cummings, David F. Smith and Vernon N. Reinhold, “Structural Characterization by

Multistage Mass Spectrometry (MSn) of Human Milk Glycans Recognized by Human Rotaviruses”,

, 88, 13602-13612, (2014).


47015. Ying Yu, Yi Lasanajak, Xuezheng Song, Liya Hu, Sasirekha Ramani, Megan L. Mickum, David J. Ashline, B. V. VENKATARAM PRASAD,

Grant Q-1279, (Baylor College of Medicine), Mary K. Estes, Vernon N. Reinhold, Richard D. Cummings and David F. Smith, “Human Milk

Contains Novel Glycans That Are Potential Decoy Receptors for Neonatal Rotaviruses”,

, 13, 2961-

2974, (2014).


47016. Lin Qu, Sompong Vongpunsawad, Robert L. Atmar, B. V. VENKATARAM PRASAD, Grant Q-1279, (Baylor College of Medicine) and Mary

K. Estes, “Development of a Gaussia Luciferase-Based Human Norovirus Protease Reporter System: Cell Type-Specific Profile of Norwalk Virus

Protease Precursors and Evaluation of Inhibitors”,

, 13, 2944-2960,

(2014).

Journal of Virology

47017. B. V. VENKATARAM PRASAD, Grant Q-1279, (Baylor College of Medicine), Sreejesh Shanker, Liya Hu, Jae-Mun Choi, Sue E. Crawford,

Sasirekha Ramani, Rita Czako, Robert L. Atmar and Mary K. Estes, “Structural Basis of Glycan Interaction in Gastroenteric Viral Pathogens”,

, 88, 10312-10326, (2014).

Current Opinion in Virology

47018. Kristen M. Ogden, Liya Hu, Babal K. Jha, Banumathi Sankaran, Susan R. Weiss, Robert H. Silverman, John T. Patton and B. V. VENKATARAM

PRASAD, Grant Q-1279, (Baylor College of Medicine), “Structural Basis for 2’-5’-Oligoadenylate Binding and Enzyme Activity of a Viral

RNase L Antagonist”,

, 7, 119-127, (2014).

Journal of Virology

47019. Carolyn J. Adamski, Ana Maria Cardenas, Nicholas G. Brown, Lori B. Horton, Banumathi Sankaran, B. V. VENKATARAM PRASAD, Grant Q-

1279, (Baylor College of Medicine), Hiram F. Gilbert and Timothy Palzkill, “Molecular Basis for the Catalytic Specificity of the CTX-M

Extended-Spectrum β-Lactamases”,

, 89, 6633-6645, (2015).

Biochemistry

47020. Vlatko Stojanoski, Dar-Chone Chow, Bartlomiej Fryszczyn, Liya Hu, Patrice Nordmann, Laurent Poirel, Banumathi Sankaran, B. V.

VENKATARAM PRASAD, Grant Q-1279, (Baylor College of Medicine) and Timothy Palzkill, “Structural Basis for Different Substrate Profiles

of Two Closely Related Class D β-Lactamases and Their Inhibition by Halogens”,

, 54, 447-457, (2015).

Biochemistry

47021. Hui Hu, Lin Dong, Ye Cao, HAN PU, Grant C-1669, (Rice University) and Xia-Ji Liu, “Gapless Topological Fulde-Ferrell Superfluidity Induced

by an In-Plane Zeeman Field”,

, 54, 3370-3380, (2015).

Physical Review A

47022. Lei Jiang, Eite Tiesinga, Xia-Ji Liu, Hui Hu and HAN PU, Grant C-1669, (Rice University), “Spin-Orbit-Coupled Topological Fulde-Ferrell States

of Fermions in a Harmonic Trap”,

, 90, 033624(1-8), (2014).

Physical Review A

47023. Zhen Zheng, HAN PU, Grant C-1669, (Rice University), Xubo Zou and Guangcan Guo, “Thermodynamic Properties of Rashba Spin-Orbit-

Coupled Fermi Gas”,

, 90, 053606(1-6), (2014).

Physical Review A

47024. Ying Dong, Lin Dong, Ming Gong and HAN PU, Grant C-1669, (Rice University), “Dynamical Phases in Quenched Spin-Orbit-Coupled

Degenerate Fermi Gas”,

, 90, 063623(1-8), (2014).


47025. Michael DeMarco and HAN PU, Grant C-1669, (Rice University), “Angular Spin-Orbit Coupling in Cold Atoms”,

, 6, 6103(1-9), (2015).

Physical Review A

47026. Xia-Ji Liu, Hui Hu and HAN PU, Grant C-1669, (Rice University), “Three-Dimensional Spin−Orbit Coupled Fermi Gases: Fulde−Ferrell Pairing,

Majorana Fermions, Weyl Fermions and Gapless Topological Superfluidity”,

, 91,

033630(1-6), (2015).

Chinese Physics B

47027. Li Yang, Liming Guan and HAN PU, Grant C-1669, (Rice University), “Strongly Interacting Quantum Gases in One-Dimensional Traps”,

, 24, 050502(1-12), (2015).

Physical Review A

47028. Lin Dong, Chuanzhou Zhu and HAN PU, Grant C-1669, (Rice University), “Photon-Induced Spin-Orbit Coupling in Ultracold Atoms Inside

Optical Cavity”,

, 91, 043634(1-13), (2015).

Atoms, 3, 182-194, (2015).

181

47029. Katherine H. Sippel, Nand K. Vyas, Wei Zhang, Banumathi Sankaran and FLORANTE A. QUIOCHO, Grant Q-0581, (Baylor College of

Medicine), “Crystal Structure of the Human Fatty Acid Synthase Enoyl-Acyl Carrier Protein-Reductase Domain Complexed with Triclosan Reveals

Allosteric Protein-Protein Interface Inhibition”, The Journal of Biological Chemistry

47030. Austin Gay, Daphne Rye and ARUN RADHAKRISHNAN, Grant I-1793, (The University of Texas Southwestern Medical Center), “Switch-Like

Responses of Two Cholesterol Sensors Do Not Require Protein Oligomerization in Membranes,

, 289, 33287-33295, (2014).

Biophysical Journal

47031. Jianyong Mo, Akarsh Simha, Simon Kheifets and MARK G. RAIZEN, Grant F-1258, (The University of Texas at Austin), “Testing the Maxwell-

Boltzmann Distribution Using Brownian Particles”,

, 108, 1459-1469, (2015).

Optic Express

47032. Michael A. Stiffler, Doeke R. Hekstra and RAMA RANGANATHAN, Grant I-1366, (The University of Texas Southwestern Medical Center),

“Evolvability as a Function of Purifying Selection in TEM-1 β-Lactamase”,

, 23, 1888-1893, (2015).

Cell

47033. Xin Bao, Jill L. Johnson and HAI RAO, Grant AQ-1747, (The University of Texas Health Science Center at San Antonio), “Rad25 Protein Is

Targeted for Degradation by the Ubc4-Ufd4 Pathway”,

, 160, 882-892, (2015).


47034. Merlin Eric Hobbs, Howard J. Williams, Brandan Hillerich, Steven C. Almo and FRANK M. RAUSHEL, Grant A-0840, (Texas A&M

University), “L-Galactose Metabolism in Bacteroides vulgatus from the Human Gut Microbiota”,

, 290, 8606-8612, (2015).

Biochemistry

47035. Daniel S. Hitchcock, Alexander A. Fedorov, Elena V. Fedorov, Steven C. Almo and FRANK M. RAUSHEL, Grant A-0840, (Texas A&M

University), “Discovery of a Bacterial 5-Methylcytosine Deaminase”,

, 53, 4661-4670, (2014).

Biochemistry

47036. Alexander A. Fedorov, Ricardo Martí-Arbona, Venkatesh V. Nemmara, Daniel Hitchcock, Elena V. Fedorov, Steven C. Almo and FRANK M.

RAUSHEL, Grant A-0840, (Texas A&M University), “Structure of N-Formimino-L-Glutamate Iminohydrolase from Pseudomonas aeruginosa”,

, 53, 7426-7435, (2014).

Biochemistry

47037. Swapnil V. Ghodge and FRANK M. RAUSHEL, Grant A-0840, (Texas A&M University), “Discovery of a Previously Unrecognized

Ribonuclease from Escherichia coli That Hydrolyzes 5’-Phosphorylated Fragments of RNA”,

, 54, 890-897, (2015).

Biochemistry

47038. Yongyou Zhang, Amar Desai, Sung Yeun Yang, Ki Beom Bae, Monika I. Antczak, Stephen P. Fink, Shruti Tiwari, Joseph E. Willis, Noelle S.

Williams, Dawn M. Dawson, David Wald, Wei-Dong Chen, Zhenghe Wang, Lakshmi Kasturi, Gretchen A. Larusch, Lucy He, Fabio Cominelli,

Luca Di Martino, Zora Djuric, Ginger L. Milne, Mark Chance, Juan Sanabria, Chris Dealwis, Debra Mikkola, Jacinth Naidoo, Shuguang Wei, Hsin-

Hsiung Tai, Stanton L. Gerson, JOSEPH M. READY, Grant I-1612, (The University of Texas Southwestern Medical Center), Bruce Posner,

James K.V. Willson and Sanford D. Markowitz, “Inhibition of the Prostaglandin-Degrading Enzyme 15-PGDH Poteniates Tissue Regeneration”,

, 54, 2911-2918, (2015).

Science

47039. Héctor De Jesús-Cortés, Adam D. Miller, Jeremiah K. Britt, Anthony J. DeMarco, Mayralis De Jesús-Cortés, Emily Stuebing, Jacinth Naidoo,

Edwin Vázquez-Rosa, Lorraine Morlock, Noelle S. Williams, JOSEPH M. READY, Grant I-1612, (The University of Texas Southwestern

Medical Center), Nandakumar S. Narayanan and Andrew A. Pieper, “Protective Efficacy of P7C3-S243 in the 6-Hydroxydopamine Model of

Parkinson’s Disease”,

, 348, aaa2340(1-8), (2015).

NPJ Parkinson’s Disease

47040. Jie Chen, Panduka Koswatta, J. Robb DeBergh, Peng Fu, Ende Pan, John B. MacMillan and JOSEPH M. READY, Grant I-1612, (The University

of Texas Southwestern Medical Center), “Structure Elucidation of Nigricanoside A through Enantioselective Total Synthesis”,

, 1, 15010(1-6), (2015).

Chemical Science

47041. Gelin Wang, Ting Han, Deepak Nijhawan, Pano Theodoropoulos, Jacinth Naidoo, Sivaramakrishnan Yadavalli, Hamid Mirzaei, Andrew A. Pieper,

JOSEPH M. READY, Grant I-1612, (The University of Texas Southwestern Medical Center) and Steven L. McKnight, “P7C3 Neuroprotective

Chemicals Function by Activating the Rate-Limiting Enzyme in NAD Salvage”,

, 6,

2932-2937, (2015).

Cell

47042. Terry C. Yin, Jeremiah K. Britt, Héctor De Jesús-Cortés, Yuan Lu, Rachel M. Genova, Michael Z. Khan, Jaymie R. Voorhees, Jianqiang Shao,

Aaron C. Katzman, Paula J. Huntington, Cassie Wassink, Latisha McDaniel, Elizabeth A. Newell, Laura M. Dutca, Jacinth Naidoo, Huxing Cui,

Alexander G. Bassuk, Matthew M. Harper, Steven L. McKnight, JOSEPH M. READY, Grant I-1612, (The University of Texas Southwestern

Medical Center) and Andrew A. Pieper, “P7C3 Neuroprotective Chemicals Block Axonal Degeneration and Preserve Function After Traumatic

Brain Injury”,

, 158, 1324-1334, (2014).

Cell Reports

47043. Yi-Der Lin, LINDA E. REICHL, Grant F-1051, (The University of Texas at Austin) and Christof Jung, “The Vibrational Dynamics of 3D HOCI

Above Dissociation”,

, 8, 1731-1740, (2014).


47044. Erich D. Gust and LINDA E. REICHL, Grant F-1051, (The University of Texas at Austin), “Decay of Hydrodynamic Modes in Dilute Bose-

Einstein Condensates”,

, 142, 124304(1-9), (2015).

Physical Review A

47045. Yingyue Boretz, (Post Doc of LINDA E. REICHL, Grant F-1051, (The University of Texas at Austin)), Gonzalo Ordonez, Satoshi Tanaka and

Tomio Petrosky, “Optically Tunable Bound States in the Continuum”

, 90, 043615(1-11), (2014).

Physical Review A, 90, 023853(1-9), (2014).

182

47046. Qiantao Wang, Joshua A. Rackers, Chenfeng He, Rui Qi, Christophe Narth, Louis Lagardere, Nohad Gresh, Jay W. Ponder, Jean-Philip Piquemal

and PENGYU REN, Grant F-1691, (The University of Texas at Austin), “General Model for Treating Short-Range Electrostatic Penetration in a

Molecular Mechanics Force Field”, Journal of Chemical Theory and Computation

47047. Qiantao Wang, Ramakrishna Edupuganti, Clint D.J. Tavares, Kevin N. Dalby and PENGYU REN, Grant F-1691, (The University of Texas at

Austin), “Using Docking and Alchemical Free Energy Approach to Determine the Binding Mechanism of eEF2K Inhibitors and Prioritizing the

Compound Synthesis”,

, 11, 2609-2618, (2015).

Frontiers in Molecular Biosciences

47048. Louis Lagardère, Filippo Lipparini, Étienne Polack, Benjamin Stamm, Éric Cancès, Michael Schnieders, PENGYU REN, Grant F-1691, (The

University of Texas at Austin), Yvon Maday and Jean-Philip Piquemal, “Scalable Evaluation of Polarization Energy and Associated Forces in

Polarizable Molecular Dynamics: II. Toward Massively Parallel Computations Using Smooth Particle Mesh Ewald”,

, DOI: 10.3389/fmolb.2015.00009, (2015).

Journal of Chemical Theory

and Computation

47049. Mangalika Warthaka, Charles H. Adelmann, Tamer S. Kaoud, Ramakrishna Edupuganti, Chunli Yan, William H. Johnson, Jr., Scarlett Ferguson,

Clint D. Tavares, Lindy J. Pence, Eric V. Anslyn, PENGYU REN, Grant F-1691, (The University of Texas at Austin), Kenneth Y. Tsai and Kevin

N. Dalby, “Quantification of a Pharmacodymanic ERK End Point in Melanoma Cell Lysates: Toward Personalized Precision Medicine”,

, 11, 2589-2599, (2015).

ACS

Medicinal Chemsitry Letters

47050. Filippo Lipparini, Louis Lagardère, Christophe Raynaud, Benjamin Stamm, Eric Cancès, Benedetta Mennucci, Michael Schnieders, PENGYU

REN, Grant F-1691, (The University of Texas at Austin), Yvon Maday and Jean-Philip Piquemal, “Polarizable Molecular Dynamics in a

Polarizable Continuum Solvent”,

, 6, 47-52, (2015).


47051. Jayvee R. Abella, Sara Y. Cheng, Qiantao Wang, Wei Yang and PENGYU REN, Grant F-1691, (The University of Texas at Austin), “Hydration

Free Energy from Orthogonal Space Random Walk and Polarizable Force Field”,

, 11, 623-634, (2015).


47052. Clint D.J. Tavares, Scarlett B. Ferguson, David H. Giles, Qiantao Wang, Rebecca M. Wellman, John P. O’Brien, Mangalika Warthaka, Jennifer S.

Brodbelt, PENGYU REN, Grant F-1691, (The University of Texas at Austin) and Kevin N. Dalby, “The Molecular Mechanism of Eukaryotic

Elongation Factor 2 Kinase Activation”,

, 10, 2792-2801,

(2014).


47053. Ashwini K. Devkota, Ramakrishna Edupuganti, Chunli Yan, Yue Shi, Jiney Jose, Qiantao Wang, Tamer S. Kaoud, Eun Jeong Cho, PENGYU

REN, Grant F-1691, (The University of Texas at Austin) and Kevin N. Dalby, “Reversible Covalent Inhibition of eEF-2K by Carbonitriles”,

, 289, 23901-23916, (2014).

ChemBioChem

47054. Xiaojiao Mu, Qiantao Wang, Lee-Ping Wang, Stephen D. Fried, Jean-Philip Piquemal, Kevin N. Dalby and PENGYU REN, Grant F-1691, (The

University of Texas at Austin), “Modeling Organochlorine Compounds and the σ-Hole Effect Using a Polarizable Multipole Force Field”,

, 15, 2435-2442, (2014).

The

Journal of Physical Chemistry B

47055. Ahmed F. Abdel-Magied, Amrendra K. Singh, Matti Haukka, MICHAEL G. RICHMOND, Grant B-1093, (University of North Texas) and Ebbe

Nordlander, “Diastereomeric Control of Enantioselectivity: Evidence for Metal Cluster Catalysis”,

, 118, 6456-6465, (2014).


47056. Md. Jakir Hossain, Subas Rajbangshi, Md. Mehedi M. Khan, Shishir Ghosh, Graeme Hogarth, Edward Rosenberg, Kenneth I. Hardcastle,

MICHAEL G. RICHMOND, Grant B-1093, (University of North Texas) and Shariff E. Kabir, “Experimental and Computational Studies on the

Reaction of Silanes with the Diphosphine-Bridged Triruthenium Clusters Ru3(CO)10(μ-dppf), Ru3(CO)10(μ-dppm) and Ru3(CO)9{μ3-

PPhCH2PPh(C6H4)}”,

, 50, 7705-7708,

(2014).

Journal of Organometallic Chemistry

47057. MICHAEL G. RICHMOND, Grant B-1093, (University of North Texas) and Zi-Ling Xue, “DFT Examination of Rare α-SiMe3 Abstraction in

Ta(NMe2)4[N(SiMe3)2]: Formation of the Imide Compound Ta(=NSiMe3)(NMe2)3 and its Trapping to Give Guanidinate Imides”,

, 767, 185-195, (2014).

Dalton

Transactions

47058. Jayita Dutta, MICHAEL G. RICHMOND, Grant B-1093, (University of North Texas) and Samaresh Bhattacharya, “Cycloruthenation of N-

(Naphthyl)salicylaldimine and Related Ligands: Utilization of the Ru−C Bond in Catalytic Transfer Hydrogenation”,

, 43, 12390-12395, (2014).

European Journal of

Inorganic Chemistry

47059. Megan K. Pennington-Boggio, Brian L. Conley, MICHAEL G. RICHMOND, Grant B-1093, (University of North Texas) and Travis J. Williams,

“Synthesis, Structure and Conformational Dynamics of Rhodium and Iridium Complexes of Dimethylbis(2-Pyridyl)Borate”,

, 4600-4610, (2014).

Polyhedron

47060. Md. Arshad H. Chowdhury, Subas Rajbangshi, Ahibur Rahaman, Li Yang, Vladimir N. Nesterov, MICHAEL G. RICHMOND, Grant B-1093,

(University of North Texas), Shaikh M. Mobin and Shariff E. Kabir, “Phenazine-Substituted Polynuclear Osmium Clusters: Synthesis and DFT

, 84, 24-31,

(2014).

183

Evaluation of the C-Metalated Derivatives Os3(CO)9(μ3,η2-C12H7N2)(μ-H) and Os3(CO)9(μ3,η2-C12H6N2)(μ-H)2”, Journal of Organometallic

Chemistry

47061. Li Yang, Vladimir N. Nesterov, Xiaoping Wang and MICHAEL G. RICHMOND, Grant B-1093, (University of North Texas), “Synthesis of the

Stereoisomeric Clusters 1,2-Os3(CO)10(trans-dpmn) and 1,2-Os3(CO)10(cis-dpmn)[where dpmn = 2,3-bis(diphenylphosphinomethyl)-5-norbornene]:

DFT Evaluation of the Isomeric Clusters 1,2-Os3(CO)10(dpmn) and Isomer-Dependent Diphosphine Ligand Activation”,

, 779, 21-29, (2015).

Journal of Cluster Science

47062. Shishir Ghosh, Katherine B. Holt, Shariff E. Kabir, MICHAEL G. RICHMOND, Grant B-1093, (University of North Texas) and Graeme

Hogarth, “Electrocatalytic Proton Reduction Catalysed by the Low-Valent Tetrairon-Oxo Cluster [Fe4(CO)10(κ2-dppn)(μ4-O)]2− [dppn = 1,1’-

bis(diphenylphosphino)naphthalene]”,

,

26, 93-109, (2015).

Dalton Transactions

47063. Li Yang, Vladimir N. Nesterov and MICHAEL G. RICHMOND, Grant B-1093, (University of North Texas), “Reaction of Ethyl (2Z)-Cyano-6-

Methoxyquinolin-2(1H)-Ylidene-Ethanoate (L) with Rhenium Carbonyls: Structural and Computational Studies on the Rhenium(I) Compound cis-

BrRe(CO)4L”,

, 44, 5160-5169, (2015).

Polyhedron

47064. Md. Arshad H. Chowdhury, Subas Rajbangshi, Manzurul Karim, Shishir Ghosh, Shariff E. Kabir, Tasneem A. Siddiquee, Vladimir N. Nesterov and

MICHAEL G. RICHMOND, Grant B-1093, (University of North Texas), “Reactivity of [CpMo(CO)2]2 Towards Heterocyclic Thiols: Synthesis,

Structure and Bonding in the Sulfido-Ligated Cluster Cp3Mo3(µ-CO)2(μ-κ2-C7H4NS)(μ-S)(μ3-S)”,

, 94, 83-89, (2015).


47065. Mohd. Rezaul Haque, Shishir Ghosh, Graeme Hogarth, MICHAEL G. RICHMOND, Grant B-1093, (University of North Texas) and Shariff E.

Kabir, “Synthesis, Structure and Bonding of New Mono- and Dinuclear Molybdenum Complexes Containing Pyridine-2-Thiolate (pyS) and

Different P-Donors”,

, 434, 97-103, (2015).


47066. JEFFREY D. RIMER, Grant E-1794, (University of Houston), M. Kumar, R. Li, A. I. Lipulescu and M. D. Oleksiak, “Tailoring the

Physicochemical Properites of Zeolite Catalysts”,

, 434, 150-157, (2015).


47067. Sahar Farmanesh, Jihae Chung, Ricardo D. Sosa, Jun Ha Kwak, Pankaj Karande and JEFFREY D. RIMER, Grant E-1794, (University of

Houston), “Natural Promoters of Calcium Oxalate Monohydrate Crystallization”,

, 4, 3762-3771, (2014).


47068. Marlon T. Conato, Matthew D. Oleksiak, B. Peter McGrail, Radha K. Motkuri and JEFFREY D. RIMER, Grant E-1794, (University of

Houston), “Framework Stabilization of Si-Rich LTA Zeolite Prepared in Organic-Free Media”,

, 136, 12648-12657,

(2014).


47069. Arian Ghorbanpour, Abhishek Gumidyala, Lars C. Grabow, Steven P. Crossley and JEFFREY D. RIMER, Grant E-1794, (University of

Houston), “Epitaxial Growth of ZSM-5@Silicalite-1: A Core−Shell Zeolite Designed with Passivated Surface Acidity”,

, 51, 269-272, (2015).

ACS Nano

47070. Katy N. Olafson, Megan A. Ketchum, JEFFREY D. RIMER, Grant E-1794, (University of Houston) and Peter G. Vekilov, “Mechanisms of

Hematin Crystallization and Inhibition by the Antimalarial Drug Chloroquine”,

, 9, 4006-4016,

(2015).


47071. Lijing Su, Bradley Quade, Huayi Wang, Liming Sun, Xiaodong Wang and JOSE RIZO-REY, Grant I-1304, (The University of Texas

Southwestern Medical Center), “A Plug Release Mechanism for Membrane Permeation by MLKL”,

, 112, 4946-4951,

(2015).

Structure

47072. JOSE RIZO-REY, Grant I-1304, (The University of Texas Southwestern Medical Center) and Junjie Xu, “The Synaptic Vesicle Release

Machinery”,

, 22, 1489-1500, (2014).

Annual Review of Biophysics

47073. Kyle D. Brewer, Taulant Bacaj, Andrea Cavalli, Carlo Camilloni, James D. Swarbrick, Jin Liu, Amy Zhou, Peng Zhou, Nicholas Barlow, Junjie

Xu, Alpay B. Seven, Eric A. Prinslow, Rashmi Voleti, Daniel Häussinger, Alexandre M.J.J. Bonvin, Diana R. Tomchick, Michele Vendruscolo,

Bim Graham, Thomas C. Südhof and JOSE RIZO-REY, Grant I-1304, (The University of Texas Southwestern Medical Center), “Dynamic

Binding Mode of a Synaptotagmin-1-SNARE Complex in Solution”,

, 44, 339-367, (2015).

Nature Structural and Molecular Biology

47074. Devinder K. Ubhi and JON D. ROBERTUS, Grant F-1225, (The University of Texas at Austin), “The Cobalamin-Independent Methionine

Synthase Enzyme Captured in a Substrate-Induced Closed Conformation”,

, 22, 555-564, (2015).


47075. M. L. Avila, GRIGORY ROGACHEV, Grant A-1853, (Texas A&M University), E. Koshchiy, L. T. Baby, J. Belarge, K. W. Kemper, A. N.

Kuchera and D. Santiago-Gonzalez, “α-Cluster Asymptotic Normalization Coefficients for Nuclear Astrophysics”,

, 427, 901-909, (2015).

Physical Review C


Kuchera, A. M. Mukhamedzhanov, D. Santiago-Gonzalez and E. Uberseder, “Constraining the 6.05 MeV 0+ and 6.13 MeV 3− Cascade Transitions

in the 12C(α,γ)16O Reaction Using the Asymptotic Normalization Coeffiecients”,

, 90,

042801(1-5), (2014).

Physical Review Letters, 114, 071101(1-5), (2015).

184


Kuchera and D. Santiago-Gonzalez, “New Measurement of the α Asymptotic Normalization Coefficient of the ½+ State in 17O at 6.356 MeV that

Dominates the 13C(α,n)16O Reaction Rate at Temperatures Relevant for the s Process”, Physical Review C

47078. Srekumar Vellalath, Khoi N. Van and DANIEL ROMO, Grant A-1280, (Texas A&M University), “Utility and NMR Studies of α,β-Unsaturated

Acylammonium Salts: Synthesis of Polycyclic Dihydropyranones and a Dihydropyridone”,

, 91, 048801(1-4), (2015).

Tetrahedron Letters

47079. Natalie L. Harvey, Joanna Krysiak, Supakarn Chamni, Sung Wook Cho, Stephan A. Sieber and DANIEL ROMO, Grant A-1280, (Texas A&M

University), “Synthesis of (±)-Spongiolactone Enabling Discovery of a More Potent Derivative”,

, 56, 3647-3652, (2015).


47080. Mikail E. Abbasov and DANIEL ROMO, Grant A-1280, (Texas A&M University), “The Ever-Expanding Role of Asymmetric Covalent

Organocatalysis in Scalable, Natural Product Synthesis”,

, 21, 1425-1428,

(2015).

Natural Product Reports

47081. Junhyeok Seo, Azim K. Ali and MICHAEL J. ROSE, Grant F-1822, (The University of Texas at Austin), “Novel Ligand Architectures for

Metalloenzyme Modeling: Anthracene-Based Ligands for Synthetic Modeling of Mono-(Fe) Hydrogenase”,

, 31, 1318-1327, (2014).

Comments on Inorganic Chemistry

47082. Feng Li, Victoria M. Basile, Ryan T. Pekarek and MICHAEL J. ROSE, Grant F-1822, (The University of Texas at Austin), “Steric Spacing of

Molecular Linkers on Passivated Si(111) Photoelectrodes”,

,

34, 103-113, (2014).


47083. Junhyeok Seo, Hark Jin Kim, Ryan T. Pekarek and MICHAEL J. ROSE, Grant F-1822, (The University of Texas at Austin), “Hybrid

Organic/Inorganic Band-Edge Modulation of p-Si(111) Photoelectrodes: Effects of R, Metal Oxide and Pt on H2 Generation”,

, 6, 20557-20568, (2014).

Journal of the


47084. Keren A. Thomas Muthiah, Gummadi Durgaprasad, Zhu-Lin Xie, Owen M. Williams, Christopher Joseph, Vincent M. Lynch and MICHAEL J.

ROSE, Grant F-1822, (The University of Texas at Austin), “Mononuclear Iron(II) Dicarbonyls Derived from NNS Ligands – Structural Models

Related to a “Pre-Acyl” Active Site of Mono-Iron (Hmd) Hydrogenase”,

, 137, 3173-3176, (2015).

European Journal of Inorganic Chemistry

47085. Hark Jin Kim, Kara L. Kearney, Luc H. Le, Ryan T. Pekarek and and MICHAEL J. ROSE, Grant F-1822, (The University of Texas at Austin),

“Platinum-Enhanced Electron Transfer and Surface Passivation through Ultrathin Film Aluminum Oxide (AI2O3) on Si(111)− CH3

Photoelectrodes”,

, 1675-1691, (2015).


47086. Owen M. Williams, Alan H. Cowley and MICHAEL J. ROSE, Grant F-1822, (The University of Texas at Austin), “Structural and Electronic

Characterization of Multi-Electron Reduced Naphthalene (BIAN) Cobaloximes”,

, 7, 8572-8584, (2015).

Dalton Transactions

47087. Junhyeok Seo, Ryan T. Pekarek and MICHAEL J. ROSE, Grant F-1822, (The University of Texas at Austin), “Photoelectrochemical Operation

of a Surface-Bound, Nickel-Phosphine H2 Evolution Catalyst on p-Si(111): A Molecular Semiconductor/Catalyst Construct”,

, 44, 13017-13029, (2015).

Chemical

Communications

47088. Feng Li, Victoria M. Basile and MICHAEL J. ROSE, Grant F-1822, (The University of Texas at Austin), “Electron Transfer through Surface-

Grown, Ferrocene-Capped Oligophenylene Molecular Wires (5−50 Å) on n-Si(111) Photoelectrodes”,

, DOI: 10.1039/c5cc02802g, (2015).

Langmuir

47089. Ian J. McGough, Florian Steinberg, Da Jia, Peter A. Barbuti, Kirsty J. McMillan, Kate J. Heesom, Alan L. Whone, Maeve A. Caldwell, Daniel D.

Billadeau, MICHAEL K. ROSEN, Grant I-1544, (The University of Texas Southwestern Medical Center) and Peter J. Cullen, “Retromer Binding

to FAM21 and the WASH Complex Is Perturbed by the Parkinson Disease-Linked VPS35(D620N) Mutation”,

, 31, 7712-7716, (2015).

Current Biology

47090. Xing Judy Chen, Anna Julia Squarr, Raiko Stephan, Baoyu Chen, Theresa E. Higgins, David J. Barry, Morag C. Martin, MICHAEL K. ROSEN,

Grant I-1544, (The University of Texas Southwestern Medical Center), Sven Bogdan and Michael Way, “Ena/VASP Proteins Cooperate with the

WAVE Complex to Regulate the Actin Cytoskeleton”,

, 24, 1670-1676,

(2014).

Developmental Cell

47091. Sudeep Banjade and MICHAEL K. ROSEN, Grant I-1544, (The University of Texas Southwestern Medical Center), “Phase Transitions of

Multivalent Proteins Can Promote Clustering of Membrane Receptors”,

, 30, 569-584, (2014).

eLife

47092. Lindsay Clark, Jacob A. Zahm, Rustam Ali, Maciej Kukula, Liangqiao Bian, Steven M. Patrie, Kevin H. Gardner, MICHAEL K. ROSEN, Grant

I-1544, (The University of Texas Southwestern Medical Center) and Daniel M. Rosenbaum, “Methyl Labeling and TROSY NMR Spectroscopy of

Proteins Expressed in the Eukaryote Pichia pastoris”,

, 3, e04123(1-24), (2014).

Journal of Biomolecular NMR

47093. Jie Yin, Juan Carlos Mobarec, Peter Kolb and DANIEL M. ROSENBAUM, Grant I-1770, (The University of Texas Southwestern Medical

Center), “Crystal Structure of the Human OX2 Orexin Receptor Bound to the Insomnia Drug Suvorexant”,

, 62, 239-245, (2015).

Nature, 519, 247-250, (2015).

185

47094. Lindsay Clark, Jacob A. Zahm, Rustam Ali, Maciej Kukula, Liangqiao Bian, Steven M. Patrie, Kevin H. Gardner, Michale K. Rosen and DANIEL

M. ROSENBAUM, Grant I-1770, (The University of Texas Southwestern Medical Center), “Methyl Labeling and TROSY NMR Spectroscopy of

Proteins Expressed in the Eukaryote Pichia pastoris”, Journal of Biomolecular NMR

47095. Jing-Han Chen, Nickolaus M. Bruno, Ibrahim Karaman, Yujin Huang, Jianguo Li and JOSEPH H. ROSS, JR., Grant A-1526, (Texas A&M

University), “Calorimetric and Magnetic Study for Ni50Mn36In14 and Relative Cooling Power in Paramagnetic Inverse Magnetocaloric Systems”,

, 62, 239-245, (2015).


47096. Ali A. Sirusi, JOSEPH H. ROSS, JR., Grant A-1526, (Texas A&M University), Xinlin Yan and Silke Paschen, “NMR Study of Ba8Cu5SixGe41−x

Clathrate Semiconductors”,

, 116, 203901(1-7), (2014).


47097. Inga Jarmoskaite, Hari Bhaskaran, Soenke Seifert and RICK RUSSELL, Grant F-1563, (The University of Texas at Austin), “DEAD-Box Protein

CYT-19 is Activated by Exposed Helices in a Group I Intron RNA”,

, 17, 16991-16996, (2015).


47098. Cynthia Pan, Jeffrey P. Potratz, Brian Cannon, Zachary B. Simpson, Jessica L. Ziehr, Pilar Tijerina and RICK RUSSELL, Grant F-1563, (The

University of Texas at Austin), “DEAD-Box Helicase Proteins Disrupt RNA Tertiary Structure through Helix Capture”,

, DOI:

10.1073/pnas.1404307111/-/DCSupplemental, (2014).

PLoS Biology

47099. RICK RUSSELL, Grant F-1563, (The University of Texas at Austin), “Unwinding the Mechanisms of a DEAD-Box RNA Helicase in Cancer”,

, 12,

e1001981(1-10), (2014).


47100. Saipraveen Srinivasan, Juha-Pekka Mattila and SANDRA L. SCHMID, Grant I-1823, (The University of Texas Southwestern Medical Center),

“Intrapolypeptide Interactions between the GTPase Effector Domain (GED) and the GTPase Domain Form the Bundle Signaling Element in

Dynamin Dimers”,

, 427, 1797-1800, (2015).

Biochemistry

47101. Juha-Pekka Mattila, Anna V. Shnyrova, Anna C. Sundborger, Eva Rodriguez Hortelano, Marc Fuhrmans, Sylvia Neumann, Marcus Müller, Jenny

E. Hinshaw, SANDRA L. SCHMID, Grant I-1823, (The University of Texas Southwestern Medical Center) and Vadim A. Frolov, “A Hemi-

Fission Intermediate Links Two Mechanistically Distinct Stages of Membrane Fission”,

, 53, 5724-5726, (2014).

Nature

47102. M. Sayrac, A. A. Kolomenskii, S. Anumula, Y. Boran, N. A. Hart, N. Kaya, J. Strohaber and HANS A. SCHUESSLER, Grant A-1546, (Texas

A&M University), “Pressure Optimization of High Harmonic Generation in a Differentially Pumped Ar or H2 Gas Jet”,

, 524, 109-113, (2015).

Review of Scientific

Instruments

47103. Da-Wei Wang, Ren-Bao Liu, Shi-Yao Zhu and MARLAN O. SCULLY, Grant A-1261, (Texas A&M University), “Superradiance Lattice”,

, 86, 043108(1-6), (2015).


47104. Da-Wei Wang and MARLAN O. SCULLY, Grant A-1261, (Texas A&M University), “Heisenberg Limit Superradiant Superresolving

Metrology”,

, 114, 043602(1-5), (2015).


47105. Tao Peng, Hui Chen, Yanhua Shih and MARLAN O. SCULLY, Grant A-1261, (Texas A&M University), “Delayed-Choice Quantum Eraser with

Thermal Light”,

, 113, 083601(1-5), (2014).


47106. Brett H. Hokr, Joel N. Bixler, Gary D. Noojin, Robert J. Thomas, Benjamin A. Rockwell, Vladislav V. Yakovlev and MARLAN O. SCULLY,

Grant A-1261, (Texas A&M University), “Single-Shot Stand-Off Chemical Identification of Powders Using Random Raman Lasing”,

, 112, 180401(1-5), (2014).

Proceedings

of the National Academy of Sciences

47107. MARLAN O. SCULLY, Grant A-1261, (Texas A&M University), “The QASER Revisited: Insights Gleaned from Analytical Solutions to

Simple Models”,

, 111, 12320-12324, (2014).

Laser Physics

47108. Ziyun Di, Brett H. Hokr, Han Cai, Kai Wang, Vladislav V. Yakovlev, Alexei V. Sokolov and MARLAN O. SCULLY, Grant A-1261, (Texas

A&M University), “Spatially Offset Raman Mictospectroscopy of Highly Scattering Tissue: Theory and Experiment”,

, 24, 094014(1-6), (2014).

Journal of Modern Optics

47109. Dmitri V. Voronine, Alexander M. Sinyukov, Xia Hua, Elango Munusamy, Gombojav Ariunbold, Alexei V. Sokolov and MARLAN O. SCULLY,

Grant A-1261, (Texas A&M University), “Complex Line Shapes in Surface-Enhanced Coherent Raman Spectroscopy”,

,

62, 97-101, (2015).


47110. Xi-Wen Zhang, A. Kalachev, P. Hemmer, MARLAN O. SCULLY, Grant A-1261, (Texas A&M University) and O. Kocharovskaya, “Quantum

Memory Based on Phase Matching Control”,

,

62, 90-96, (2015).

Laser Physics

47111. Jonathan V. Thompson, Charles W. Ballmann, Han Cai, Zhenhuan Yi, Yuri V. Rostovtsev, Alexei V. Sokolov, Phillip Hemmer, Aleksei M.

Zheltikov, Gombojav O. Ariunbold and MARLAN O. SCULLY, Grant A-1261, (Texas A&M University), “Pulsed Cooperative Backward

Emissions from Non-Degenerate Atomic Transitions in Sodium”,

, 24, 094016(1-13), (2014).

New Journal of Physics, 16, 103017(1-1-9), (2014).

186

47112. Da-Wei Wang, Shi-Yao Zhu, Jörg Evers and MARLAN O. SCULLY, Grant A-1261, (Texas A&M University), “High-Frequency Light Reflector

via Low-Frequency Light Control”, Physical Review A

47113. Xia Hua, Dmitri V. Voronine, Charles W. Ballmann, Alexander M. Sinyukov, Alexei V. Sokolov and MARLAN O. SCULLY, Grant A-1261,

(Texas A&M University), “Nature of Surface-Enhanced Coherent Raman Scattering”,

, 91, 011801(1-5), (2015).

Physical Review A

47114. Luqi Yuan, Da-Wei Wang, Christopher O’Brien, Anatoly A. Svidzinsky and MARLAN O. SCULLY, Grant A-1261, (Texas A&M University),

“Sideband Generation of Transient Lasing without Population Inversion”,

, 89, 043841(1-7), (2014).

Physical Review A

47115. Brett H. Hokr, Joel N. Bixler, Gabriel Elpers, Byron Zollars, Robert J. Thomas, Vladislav V. Yakovlev and MARLAN O. SCULLY, Grant A-

1261, (Texas A&M University), “Modeling Focusing Gaussian Beams in a Turbid Medium with Monte Carlo Simulations”,

, 90, 023836(1-7), (2014).

Optic Express

47116. Yujie Shen, Dmitri V. Voronine, Alexei V. Sokolov and MARLAN O. SCULLY, Grant A-1261, (Texas A&M University), “Low Wavenumber

Efficient Single-Beam Coherent Anti-Strokes Raman Scattering Using a Spectral Hole”,

, DOI:

10.1364/OE.23.008699, (2015).

Optic Letters

47117. Dmitri V. Voronine, Weiguang Huo and MARLAN O. SCULLY, Grant A-1261, (Texas A&M University), “Ultrafast Dynamics of Surface

Plasmon Nanolasers with Quantum Coherence and External Plasmonic Feedback”,

, 40, 1223-1226, (2015).

Journal of Optics

47118. Kiri Kilpatrick, Yimeng Zeng, Tommy Hancock and LAURA SEGATORI, Grant C-1824, (Rice University), “Genetic and Chemical Activation

of TFEB Mediates Clearance of Aggregated α-Synuclein”,

, 16, 114013(1-8), (2014).

PLoS One

47119. Wensi Song, Seung Soo Lee, Marzia Savini, Lauren Popp, Vivki L. Colvin and LAURA SEGATORI, Grant C-1824, (Rice University), “Ceria

Nanoparticles Stabilized by Organic Surface Coatings Activate the Lysosome-Autophagy System and Enhance Autophagic Clearance”,

, 10, e0120819(1-21), (2015).

ACS Nano

47120. LAURA SEGATORI, Grant C-1824, (Rice University), “Impairment of Homeostasis in Lysosomal Storage Disorders”,

,

8, 10328-10342, (2014).

International Union of

Biochemistry and Molecular Biology

47121. Fei Guo, Zheng Liu, Ping-An Fang, Qinfen Zhang, Elena T. Wright, Weimin Wu, Ci Zhang, Frank Vago, Yue Ren, Joanita Jakana, Wah Chiu,

PHILIP SERWER, Grant AQ-0764, (The University of Texas Health Science Center at San Antonio) and Wen Jiang, “Capsid Expansion

Mechanism of Bacteriophage T7 Revealed by Multistate Atomic Models Derived from Cryo-EM Reconstructions”,

, 66, 472-477, (2014).


Academy of Sciences

47122. PHILIP SERWER, Grant AQ-0764, (The University of Texas Health Science Center at San Antonio), Elena T. Wright, Juan T. Chang and

Xiangan Liu, “Enhancing and Initiating Phage-Based Therapies”,

, 111, E4606-E4614, (2014).

Bacteriophage

47123. Christina M. Davis, Yuki Kawashima, Kei Ohkubo, Jong Min Lim, Dongho Kim, Shunichi Fukuzumi and JONATHAN L. SESSLER, Grant F-

1018, (The University of Texas at Austin), “Photoinduced Electron Transfer from a Tetrathiafulvalene-Calix[4]Pyrrole to a Porphyrin Carboxylate

within a Supramolecular Ensemble”,

, 4, e961869(1-13), (2014).


47124. Christina M. Davis, Jong Min Lim, Karina R. Larsen, Dong Sub Kim, Young Mo Sung, Dani M. Lyons, Vincent M. Lynch, Kent A. Nielsen, Jan

O. Jeppesen, Dongho Kim, Jung Su Park and JONATHAN L. SESSLER, Grant F-1018, (The University of Texas at Austin), “Ion-Regulated

Allosteric Binding of Fullerenes (C60 and C70) by Tetrathiafulvalene-Calix[4]Pyrroles”,

, 118, 13503-13513, (2014).


47125. Kei Ohkubo, Kentaro Mase, Elizabeth Karnas, JONATHAN L. SESSLER, Grant F-1018, (The University of Texas at Austin) and Sunichi

Fukuzumi, “Cyclo[8]Pyrrole: An Androgynous Expanded Porphyrin That Acts as Both an Electron Donor and Acceptor in Anion-Bound

Supramolecular Electron Donor−Acceptor Complexes”,

, 136, 10410-

10417, (2014).


47126. Nathan L. Bill, Masatoshi Ishida, Yuki Kawashima, Kei Ohkubo, Young Mo Sung, Vincent M. Lynch, Jong Min Lim, Dongho Kim, JONATHAN

L. SESSLER, Grant F-1018, (The University of Texas at Austin) and Shunichi Fukuzumi, “Long-Lived Charge-Separated States Produced in

Supramolecular Complexes between Anionic and Cationic Porphyrins”,

, 118, 18436-18444, (2014).

Chemical Science

47127. Min Hee Lee, Hyun Mi Jeon, Ji Hye Han, Nayoung Park, Chulhun Kang, JONATHAN L. SESSLER, Grant F-1018, (The University of Texas at

Austin) and Jong Seung Kim, “Toward a Chemical Marker for Inflammatory Disease: A Fluorescent Probe for Membrane-Localized Thioredoxin”,

, 5, 3888-3896, (2014).


47128. Yan Du, Byung Joon Lim, Bingling Li, Yu Sherry Jiang, JONATHAN L. SESSLER, Grant F-1018, (The University of Texas at Austin) and

Andrew D. Ellington, “Reagentless, Ratiometric Electrochemical DNA Sensors with Improved Robustness and Reproducibility”,

, 136, 8430-8437, (2014).

Analytical

Chemistry, 86, 8010-8016, (2014).

187

47129. Min Hee Lee, Nayoung Park, Chunsik Yi, Ji Hye Han, Ji Hye Hong, Kwang Pyo Kim, Dong Hoon Kang, JONATHAN L. SESSLER, Grant F-

1018, (The University of Texas at Austin), Chulhun Kang and Jong Seung Kim, “Mitochondria-Immobilized pH-Sensitive Off−On Fluorescent

Probe”, Journal of the American Chemcial Society

47130. Abdullah Aydogan and JONATHAN L. SESSLER, Grant F-1018, (The University of Texas at Austin), “An Imidazolium-Functionalized Self-

Assembling Calix[4]Pyrrole”,

, 136, 14136-14142, (2014).


47131. Indrajit Saha, Kyung Hwa Park, Mina Han, Sung Kuk Kim, Vincent M. Lynch, JONATHAN L. SESSLER, Grant F-1018, (The University of

Texas at Austin) and Chang-Hee Lee, “Calix[4]Tetrahydrothiophenopyrrole: A Ditopic Receptor Displaying a Split Personality for Ion

Recognition”,

, 50, 13600-13603, (2014).

Organic Letters

47132. Han-Yuan Gong, Feng Tang, Brett M. Rambo, Rui Cao, Jun-Feng Xiang and JONATHAN L. SESSLER, Grant F-1018, (The University of

Texas at Austin), “Aromatic Sulfonate Anion-Induced Pseudorotaxanes: Environmentally Benign Synthesis, Selectivity and Structural

Characterization”,

, 16, 5414-5417, (2014).


47133. Christina M. Davis, Kei Ohkubo, I-Ting Ho, Zhan Zhang, Masatoshi Ishida, Yuanyuan Fang, Vincent M. Lynch, Karl M. Kadish, JONATHAN L.

SESSLER, Grant F-1018, (The University of Texas at Austin) and Shunichi Fukuzumi, “Near-Infrared-Induced Electron Transfer of an Uranyl

Macrocyclic Complex without Energy Transfer to Dioxygen”,

, 51, 1795-1798, (2015).


47134. Nathan L. Bill, Olga Trukhina, JONATHAN L. SESSLER, Grant F-1018, (The University of Texas at Austin) and Tomás Torres,

“Supramolecular Electron Transfer-Based Switching Involving Pyrrolic Macrocycles. A New Approach to Sensor Development?”,

, 51, 6757-6760, (2015).

Chemical

Communications

47135. Christina M. Davis, Kei Ohkubo, Aaron D. Lammer, Dong Sub Kim, Yuki Kawashima, JONATHAN L. SESSLER, Grant F-1018, (The

University of Texas at Austin) and Shunichi Fukuzumi, “Photoinduced Electron Transfer in a Supramolecular Triad Produced by Porphyrin Anion-

Induced Electron Transfer from Tetrathiafulvalene Calix[4]Pyrrole to Li+@C60”,

, 51, 7781-7794, (2015).


47136. Abdullah Aydogan, Gawon Lee, Chang-Hee Lee and JONATHAN L. SESSLER, Grant F-1018, (The University of Texas at Austin), “Reversible

Assembly and Disassembly of Receptor-Decorated Gold Nanoparticles Controlled by Ion Recognition”,

, 51, 9789-9792, (2015).


47137. Jinggeng Zhou, Dongping Lu, Guangyuan Xu, Scott A. Finlayson, Ping He and LIBO SHAN, Grant A-1795, (Texas A&M University), “The

Dominant Negative ARM Domain Uncovers Multiple Functions of PUB13 in Arabidopsis Immunity, Flowering and Senescence”,

, 21, 2368-

2376, (2015).

Journal of

Experimental Botany

47138. Bo Li, Shan Jiang, Xiao Yu, Cheng Cheng, Sixue Chen, Yanbing Cheng, Joshua S. Yuan, Daohong Jiang, Ping He and LIBO SHAN, Grant A-

1795, (Texas A&M University), “Phosphorylation of Trihelix Transcriptional Repressor ASR3 by MAP KINASE4 Negatively Regulates

Arabidopsis Immunity”,

, 66, 3353-3366, (2015).

The Plant Cell

47139. Baomin Feng, Chenglong Liu, Marcos V.V. de Oliveira, Aline C. Intorne, Bo Li, Kevin Babilonia, Gonçalo A. de Souza Filho, LIBO SHAN,

Grant A-1795, (Texas A&M University) and Ping He, “Protein Poly(ADP-ribosyl)ation Regulates Arabidopsis Immune Gene Expression and

Defense Responses”,

, 27, 839-856, (2015).

PLoS Genetics

47140. Ana Marcia E. de A. Manhães, Marcos V.V. de Oliveira and LIBO SHAN, Grant A-1795, (Texas A&M University), “Establishment of an

Efficient Virus-Induced Gene Silencing (VIGS) Assay in Arabidopsis by Agrobacterium-Mediated Rubbing Infection”,

, 11, e1004936(1-12), (2015).

Plant Gene Silencing:

Methods and Protocols, Methods in Molecular Biology

47141. Fangjun Li, Cheng Cheng, Fuhao Cui, Marcos V.V. de Oliveira, Xiao Yu, Xiangzong Meng, Aline C. Intorne, Kevin Babilonia, Maoying Li, Bo Li,

Sixue Chen, Xiangeng Ma, Shunyuan Xiao, Yi Zheng, Zhangjun Fei, Richard P. Metz, Charles D. Johnson, Hisashi Koiwa, Wenxian Sun, Zhaohu

Li, Gonçalo A. de Souza Filho, LIBO SHAN, Grant A-1795, (Texas A&M University) and Ping He, “Modulation of RNA Polymerase II

Phosphorylation Downstream of Pathogen Perception Orchestrates Plant Immunity”,

, 1287, 235-241, (2015).

Cell Host and Microbe

47142. Yunhua Shi, Alireza Abdolvahabi and BRYAN F. SHAW, Grant AA-1854, (Baylor University), “Protein Charge Ladders Reveal that the Net

Charge of ALS-Linked Superoxide Dismutase can be Different in Sign and Magnitude from Predicted Values”,

, 16, 1-11, (2014).

Protein Science

47143. Alireza Abdolvahabi, Jennifer L. Gober, Richard A. Mowery, Yunhua Shi and BRYAN F. SHAW, Grant AA-1854, (Baylor University), “Metal-

Ion-Specific Screening of Charge Effects in Protein Amide H/D Exchange and the Hofmeister Series”,

, 23, 1417-1433,

(2014).

Analytical Chemistry, 86, 10303-10310,

(2014).

188

47144. Alireza Abdolvahabi, Yunhua Shi, Nicholas R. Rhodes, Nathan P. Cook, Angel A. Martí and BRYAN F. SHAW, Grant AA-1854, (Baylor

University), “Arresting Amyloid with Coulomb’s Law: Acetylation of ALS-Linked SOD1 by Aspirin Impedes Aggregation”, Biophysical Journal

47145. Eric C. Spivey, Blerta Xhemalce, JASON B. SHEAR, Grant F-1331, (The University of Texas at Austin) and Ilya J. Finkelstein, “3D-Printed

Microfluidic Microdissector for High-Throughput Studies of Cellular Aging”,

,

108, 1199-1212, (2015).


47146. Weina Jiang, Lloyd Lumata, Wei Chen, Shanrong Zhang, Zoltan Kovacs, A. DEAN SHERRY, Grant AT-0584, (The University of Texas at

Dallas) and Chalermchai Khemtong, “Hyperpolarized 15N-pyridine Derivatives as pH-Sensitive MRI Agents”,

, 86, 7406-7412, (2014).

Scientific Reports

47147. Osasere M. Evbuomwan, Joohwan Lee, Mark Woods and A. DEAN SHERRY, Grant AT-0584, (The University of Texas at Dallas), “The

Presence of Fast-Exchanging Proton Species in Aqueous Solutions of paraCEST Agents Can Impact Rate Constants Measured for Slower

Exchanging Species When Fitting CEST Spectra to the Bloch Equations”,

, 5, 9104(1-6),

(2015).

Inorganic Chemistry

47148. Karlos X. Moreno, Khaled Nasr, Mark Milne, A. DEAN SHERRY, Grant AT-0584, (The University of Texas at Dallas) and Warren J. Goux,

“Nuclear Spin Hyperpolarization of the Solvent Using Signal Amplification by Reversible Exchange (SABRE)”,

, 53, 10012-10014, (2014).

Journal of Magnetic Resonance

47149. Yuanyuan Li, Hong Wen, Yuanxin Xi, Kaori Tanaka, Haibo Wang, Danni Peng, Yongfeng Ren, Qihuang Jin, Sharon Y.R. Dent, Wei Li, Haitao Li

and XIAOBING SHI, Grant G-1719, (The University of Texas M. D. Anderson Cancer Center), “AF9 YEATS Domain Links Histone

Acetylation to DOT1L-Mediated H3K79 Methylation”,

,

257, 15-23, (2015).

Cell

47150. Hong Wen, Yuanyuan Li, Yuanxin Xi, Shiming Jiang, Sabrina Stratton, Danni Peng, Kaori Tanaka, Yongfeng Ren, Zheng Xia, Jun Wu, Bing Li,

Michelle C. Barton, Wei Li, Haitao Li and XIAOBING SHI, Grant G-1719, (The University of Texas M. D. Anderson Cancer Center),

“ZMYND11 Links Histone H3.3K36me3 to Transcription Elongation and Tumour Suppression”,

, 159, 558-571, (2014).

Nature

47151. Rui Guo, Lijuan Zheng, Juw Won Park, Ruitu Lv, Hao Chen, Fangfang Jiao, Wenqi Xu, Shirong Mu, Hong Wen, Jinsong Qui, Zhentian Wang,

Pengyuan Yang, Feizhen Wi, Jingyi Hui, Xiangdong Fu, XIAOBING SHI, Grant G-1719, (The University of Texas M. D. Anderson Cancer

Center), Yujiang Geno Shi, Yi Xing, Fei Lan and Yang Shi, “BS69/ZMYND11 Reads and Connects Histone H3.3 Lysine 36 Trimethylation-

Decorated Chromatin to Regulated Pre-mRNA Processing”,

, 508, 263-268, (2014).

Molecular Cell

47152. Yu-Jung Ly, Chun-Yuan Wang, Jisun Kim, Hung-Ying Chen, Ming-Yen Lu, Yen-Chun Chen, Wen-Hao Chang, Lih-Juann Chen, Mark I.

Stockman, CHIH-KANG SHIH, Grant F-1672, (The University of Texas at Austin) and Shangjr Gwo, “All-Color Plasmonic Nanolasers with

Ultralow Thresholds: Autotuning Mechanism for Single-Mode Lasing”,

, 56, 298-310, (2014).

Nano Letters

47153. Yanwen Wu, Chengdong Zhang, N. Mohammadi Estakhri, Yang Zhao, Jisun Kim, Matt Zhang, Xing-Xiang Liu, Greg K. Pribil, Andrea Alù,

CHIH-KANG SHIH, Grant F-1672, (The University of Texas at Austin) and Xiaoqin Li, “Intrinsic Optical Properties and Enhanced Plasmonic

Response of Epitaxial Silver”,

, 14, 4381-4388, (2014).

Advanced Materials

47154. Yang Xu, Ireneusz Miotkowski, Chang Liu, Jifa Tian, Hyoungdo Nam, Nasser Alidoust, Jiuning Hu, CHIH-KANG SHIH, Grant F-1672, (The

University of Texas at Austin), M. Zahid Hasan and Yong P. Chen, “Observation of Topological Surface State Quantum Hall Effect in an Intrinsic

Three-Dimensional Topological Insulator”,

, 26, 6106-6110, (2014).

Nature Physics

47155. Ming-Hui Chiu, Chendong Zhang, Hung-Wei Shiu, Chih-Piao Chuu, Chang-Hsiao Chen, Chih-Yuan S. Chang, Chia-Hao Chen, Mei-Yin Chou,

CHIH-KANG SHIH, Grant F-1672, (The University of Texas at Austin) and Lain-Jong Li, “Determination of Band Alignment in the Single-

Layer MoS2/WSe2 Heterojunction”,

, 10, 956-963, (2014).


47156. Ya-Lan Wang, Nasim Mohammadi Estakhri, Amber Johnson, Hai-Yang Li, Li-Xiang Xu, Zhenyu Zhang, Andrea Alù, Qu-Quan Wang and CHIH-

KANG SHIH, Grant F-1672, (The University of Texas at Austin), “Tailoring Plasmonic Enhanced Upconversion in Single NaYF4:Yb3+/Er3+

Nanocrystals”,

, 6, 7666(1-6), (2015).

Scientific Reports

47157. Yichao Tian, He Tian, Y. L. Wu, L. L. Zhu, L. Q. Tao, W. Zhang, Y. Shu, D. Xie, Y. Yang, Z. Y. Wei, X. H. Lu, Tian-Ling Ren, CHIH-KANG

SHIH, Grant F-1672, (The University of Texas at Austin) and Jimin Zhao, “Coherent Generation of Photo-Thermo-Acoustic Wave from Graphene

Sheets”,

, 5, 10196(1-7), (2015).

Scientific Reports

47158. Jungdai Kim, Shengyong Qin, Yi Zhang, Wenguang Zhu and CHIH-KANG SHIH, Grant F-1672, (The University of Texas at Austin),

“Influence of Quantum Well States on the Formation of Au−Pb Alloy in Ultra-Thin Pb Films”,

, 5, 10582(1-8), (2015).

Surface Science

47159. Jianda Wu, Márton Kormos and QIMIAO SI, Grant C-1411, (Rice University), “Finite-Temperature Spin Dynamics in a Perturbed Quantum

Critical Ising Chain with an E8 Symmetry”,

, 632, 174-179, (2015).

Physical Review Letters, 113, 247201(1-5), (2014).

189

47160. QIMIAO SI, Grant C-1411, (Rice University), Jedediah H. Pixley, Emilian Nica, Seiji J. Yamamoto, Pallab Goswami, Rong Yu and Stefan

Kirchner, “Kondo Destruction and Quantum Criticality in Kondo Lattice Sytems”, Journal of the Physical Society of Japan

47161. Xingye Lu, J. T. Park, Rui Zhang, Huiqian Luo, Andriy H. Nevidomskyy, QIMIAO SI, Grant C-1411, (Rice University) and Pengcheng Dai,


, 83, 061005(1-11),

(2014).

Science

47162. Yongkang Luo, Leonid Pourovskii, S. E. Rowley, Yuke Li, Chunmu Feng, Antoine Georges, Jianhui Dai, Guanghan Cao, Zhu’an Xu, QIMIAO SI,

Grant C-1411, (Rice University) and N. P. Ong, “Heavy-Fermion Quantum Criticality and Destruction of the Kondo Effect in a Nickel

Oxypnictide”,

, 345, 657-660, (2014).

Nature Materials

47163. J. H. Pixley, Rong Yu and QIMIAO SI, Grant C-1411, (Rice University), “Quantum Phases of the Shastry-Sutherland Kondo Lattice:

Implications for the Global Phase Diagram of Heavy-Fermion Metals”,

, 13, 777-781, (2014).


47164. Frank Steglich, Heike Pfau, Stefan Lausberg, Sandra Hamann, Peijie Sun, Ulrike Stockert, Manuel Brando, Sven Friedemann, Cornelius Krellner,

Christoph Geibel, Steffen Wirth, Stefan Kirchner, Elihu Abrahams and QIMIAO SI, Grant C-1411, (Rice University), “Evidence of a Kondo

Destroying Quantum Critical Point in YbRh2Si2”,

, 113, 176402(1-5), (2014).

Journal of the Physical Society of Japan

47165. Chenglin Zhang, Yu Song, L.-P. Regnault, Yixi Su, M. Enderle, J. Kulda, Guotai Tan, Zachary S. Sims, Takeshi Egami, QIMIAO SI, Grant C-

1411, (Rice University) and Pengcheng Dai, “Anisotropic Neutron Spin Resonance in Underdoped Superconducting NaFe1−xCoxAs”,

, 83, 061001(1-8), (2014).

Physical

Review B

47166. J. H. Pixley, Ang Cai and QIMIAO SI, Grant C-1411, (Rice University), “Cluster Extended Dynamical Mean-Field Approach and

Unconventional Superconductivity”,

, 90, 140502(1-5), (2014).

Physical Review B

47167. Lin Jiao, Ye Chen, Yoshimitsu Kohama, David Graf, E. D. Bauer, John Singleton, Jian-Xin Zhu, Zongfa Weng, Giuming Pang, Tian Shang, Jinglei

Zhang, Han-Oh Lee, Tuson Park, Marcelo Jaime, J. D. Thompson, Frank Steglich, QIMIAO SI, Grant C-1411, (Rice University) and H. Q. Yuan,

“Fermi Surface Reconstruction and Multiple Quantum Phase Transitions in the Antiferromagnet CeRhIn5”,

, 91, 125127(1-14), (2015).

Proceedings of the National Academy

of Sciences

47168. Chenglin Zhang, J. T. Park, Xingye Lu, Rong Yu, Yu Li, Wenliang Zhang, Yang Zhao, J. W. Lynn, QIMIAO SI, Grant C-1411, (Rice University)

and Pengcheng Dai, “Neutron Spin Resonance as a Probe of Superconducting Gap Anisotropy in Partially Detwinned Electron Underdoped

NaFe0.985Co0.015As”,

, 112, 673-678, (2015).

Physical Review B

47169. Changxia Yuan, Anders M. Eliasen, Andrew M. Camelio and DIONICIO R.SIEGEL, Grant F-1694, (The University of Texas at Austin),

“Preparation of Phenols by Phthaloyl Peroxide−Mediated Oxidation of Arenes”,

, 91, 104520(1-5), (2015).

Nature Protocols

47170. Atsushi Nagai, Jason B. Miller, Jia Du, Petra Kos, Mihaela C. Stefan and DANIEL J. SIEGWART, Grant I-1855, (The University of Texas

Southwestern Medical Center), “Biocompatible Organic Charge Transfer Complex Nanoparticles Based on a Semi-Crystalline Cellulose

Template”,

, 11, 2624-2629, (2014).


47171. Elizabeth A. Rainbolt, Jason B. Miller, Katherine E. Washington, Suchitra A. Senevirthne, Michael C. Biewer, DANIEL J. SIEGWART, Grant I-

1855, (The University of Texas Southwestern Medical Center) and Mihaela C. Stefan, “Fine-Tuning Thermoresponsive Functional Poly(ɛ-

caprolactone)s to Enhance Micelle Stability and Drug Loading”,

, 51, 11868-11871, (2015).

Journal of Materials Chemistry B

47172. Kai Wang, Miaochan Zhi, Xia Hua and ALEXEI V. SOKOLOV, Grant A-1547, (Texas A&M University), “Ultrafast Waveform Synthesis and

Characterization Using Coherent Raman Sidebands in a Reflection Scheme”,

, DOI: 10.1039/c4tb02016b, (2015).

Optics Express

47173. Charles W. Ballmann, Bin Cao, Alexander M. Sinyukov, ALEXEI V. SOKOLOV, Grant A-1547, (Texas A&M University) and Dmitri V.

Voronine, “Dual-Tip-Enhanced Ultrafast CARS Nanoscopy”,

, 22, 21411-21420, (2014).


47174. Jonathan V. Thompson, Charles W. Ballmann, Han Cai, Zhenhuan Yi, Yuri V. Rostovtsev, ALEXEI V. SOKOLOV, Grant A-1547, (Texas A&M

University), Phillip Hemmer, Aleksei M. Zheltikov, Gombojav O. Ariunbold and Marlan O. Scully, “Pulsed Cooperative Backward Emission from

Non-Degenerate Atomic Transitions in Sodium”,

, 16, 083004(1-14), (2014).


47175. Ziyun Di, Brett H. Hokr, Han Cai, Kai Wang, Vladislav V. Yakovlev, ALEXEI V. SOKOLOV, Grant A-1547, (Texas A&M University) and

Marlan O. Scully, “Spatially Offset Raman Microspectroscopy of Highly Scattering Tissue: Theory and Experiment”,

, 16, 103017(1-9), (2014).


47176. Dmitri V. Voronine, Alexander M. Sinyukov, Xia Hua, Elango Munusamy, Gombojav Ariunbold, ALEXEI V. SOKOLOV, Grant A-1547,

(Texas A&M University) and Marlan O. Scully, “Complex Line Shapes in Surface-Enhanced Coherent Raman Spectroscopy”,

,

62, 97-101, (2015).

Journal of Modern

Optics, 62, 90-96, (2014).

190

47177. Yujie Shen, Dmitri V. Voronine, ALEXEI V. SOKOLOV, Grant A-1547, (Texas A&M University) and Marlan O. Scully, “Low Wavenumber

Efficient Single-Beam Coherent Anti-Stokes Raman Scattering Using a Spectral Hole”, Optics Letters

47178. Zhenhuan Yi, Pankaj K. Jha, Luqi Yuan, Dmitri V. Voronine, Gombojav O. Ariunbold, Alexander M. Sinyukov, Ziyun Di, Vladmir A. Sautenkov,

Yuri V. Rostovtsev and ALEXEI V. SOKOLOV, Grant A-1547, (Texas A&M University), “Observing the Transition from Yoked

Superfluorescence to Superradiance”,

, 40, 1223-1226, (2015).

Optics Communications

47179. Kai Wang, Alexandra A. Zhdanova, Miaochan Zhi, Xia Hua and ALEXEI V. SOKOLOV, Grant A-1547, (Texas A&M University),

“Multicolored Femtosecond Pulse Synthesis Using Coherent Raman Sidebands in a Reflection Scheme”,

, 351, 45-49, (2015).

Applied Sciences

47180. Sourav Maiti, Hsiang-Yun Chen, Yerok Park and DONG HEE SON, Grant A-1639, (Texas A&M University), “Evidence for the Ligand-Assisted

Energy Transfer from Trapped Exciton to Dopant in Mn-Doped CdS/ZnS Semiconductor Nanocrystals”,

, 5, 145-156, (2015).

The Journal of Physical Chemsitry C

47181. Yerok Park and DONG HEE SON, Grant A-1639, (Texas A&M University), “Temperature-Dependent Energy Transfer in Mn-Doped CdS/ZnS

Nanocrystals”,

, 118,

18226-18232, (2014).

Bulletin of the Korean Chemical Society

47182. Zhenhua Luo, Xuyang Feng, Haoli Wang, Weiyi Xu, Yong Zhao, Wenbin Ma, Songshan Jiang, Dan Liu, Junjiu Huang and ZHOU SONGYANG,

Grant Q-1673, (Baylor College of Medicine), “Mir-23a Induces Telomere Dysfunction and Cellular Senescence by Inhibiting TRF2 Expression”,

, 36, 757-761, (2015).

Aging Cell

47183. Mengfan Tang, Yujing Li, Yi Zhang, Yuxi Chen, Wenjun Huang, Dan Wang, Arthur J. Zaug, Dan Liu, Yong Zhao, Thomas R. Cech, Wenbin Ma

and ZHOU SONGYANG, Grant Q-1673, (Baylor College of Medicine), “Disease Mutant Analysis Identifies a New Function of DAXX in

Telomerase Regulation and Telomere Maintenance”,

, 14, 391-399, (2015).

Journal of Cell Science

47184. Mengfan Tang, Yujing Li, Xiya Zhang, Tingting Deng, Zhifen Zhou, Wenbin Ma and ZHOU SONGYANG, Grant Q-1673, (Baylor College of

Medicine), “Structural Maintenance of Chromosomes Flexible Hinge Domain Containing 1 (SMCHD1) Promotes Non-Homologous End Joining

and Inhibits Homologous Recombination Repair upon DNA Damage”,

, 128, 331-341, (2015).


47185. Nathanael M. Kidwell, Vanesa Vaquero-Vara, Thomas K. Ormond, Grant T. Buckingham, Di Zhang, Deepali N. Mehta-Hurt, Laura McCaslin,

Mark R. Nimlos, John W. Dailey, Brian C. Dian, JOHN F. STANTON, Grant F-1283, (The University of Texas at Austin), G. Barney Ellison and

Timothy S. Zwier, “Chirped-Pulse Fourier Transform Microwave Spectroscopy Coupled with a Flash Pyrolysis Microreactor: Structural

Determination of the Reactive Intermediate Cyclopentadienone”,

, 289, 34024-34032, (2014).


47186. Oscar Martinez, Jr., Kyle N. Crabtree, Carl A. Gottlieb, JOHN F. STANTON, Grant F-1283, (The University of Texas at Austin) and Michael C.

McCarthy, “An Accurate Molecular Structure of Phenyl, the Simplest Aryl Radical”,

, 5, 2201-2207, (2014).


47187. David L. Osborn, Kristen M. Vogelhuber, Scott W. Wren, Elisa M. Miller, Yu-Ju Lu, Amanda S. Case, Leonid Sheps, Robert J. McMahon, JOHN

F. STANTON, Grant F-1283, (The University of Texas at Austin), Lawrence B. Harding, Branko Ruscic and W. Carl Lineberger, “Electronic

States of a Quasilinear Molecule Propargylene (HCCCH) from Negative Ion Photoelectron Spectroscopy”,

, 54, 1808-1811,

(2015).


Society

47188. Devin A. Matthews and JOHN F. STANTON, Grant F-1283, (The University of Texas at Austin), “Non-Orthogonal Spin-Adaptation of Coupled

Cluster Methods: A New Implementation of Methods Including Quadruple Excitations”,

, 136, 10361-10372, (2014).


47189. Stephen H. Southworth, Ralf Wehlitz, Antonio Picón, C. Stefan Lehmann, Lan Cheng and JOHN F. STANTON, Grant F-1283, (The University

of Texas at Austin), “Inner-Shell Photoionization and Core-Hole Decay of Xe and XeF2”,

, 142, 064108(1-16),

(2015).


47190. Bernadette M. Broderick, Laura McCaslin, Christopher P. Moradi, JOHN F. STANTON, Grant F-1283, (The University of Texas at Austin) and

Gary E. Douberly, “Reactive Intermediates in 4He Nanodroplets: Infrared Laser Stark Spectroscopy of Dihydroxycarbene”,

, 142, 224302(1-11),

(2015).

The Journal of

Chemical Physics

47191. Lan Cheng, Jürgen Gauss and JOHN F. STANTON, Grant F-1283, (The University of Texas at Austin), “Relativistic Coupled-Cluster

Calculations on XeF6: Delicate Interplay between Electron-Correlation and Basis-Set Effects”,

, 142, 144309(1-7), (2015).


47192. Michael C. Thompson, Joshua H. Baraban, Devin A. Matthews, JOHN F. STANTON, Grant F-1283, (The University of Texas at Austin) and J.

Mathias Weber, “Heavy Atom Vibrational Modes and Low-Energy Vibrational Autodetachment in Nitromethane Anions”,

, 142, 224309(1-7),

(2015).

The Journal of

Chemical Physics, 142, 234304(1-6), (2015).

191

47193. Neil J. Reilly, P. Bryan Changala, Joshua H. Baraban, Damian L. Kokkin, JOHN F. STANTON, Grant F-1283, (The University of Texas at

Austin) and Michael C. McCarthy, “Communication: The Ground Electronic State of Si2C: Rovibrational Level Structure, Quantum Monodromy

and Astrophysical Implications”, The Journal of Chemical Physics

47194. Atsushi Magai, Jason B. Miller, Jai Du, Petra Kos, MIHAELA C. STEFAN, Grant AT-1740, (The University of Texas at Dallas) and Daniel J.

Siegwart, “Biocompatible Organic Charge Transfer Complex Nanoparticles Based on a Semi-Crystalline Cellulose Template”,

, 142, 231101(1-6), (2015).

Chemical

Communications

47195. Peishen Huang, Jia Du, Samodha S. Gunathilake, Elizabeth A. Rainbolt, John W. Murphy, Kevin T. Black, Diego Barrera, Julia W.P. Hsu, Bruce E.

Gnade, MIHAELA C. STEFAN, Grant AT-1740, (The University of Texas at Dallas) and Michael C. Biewer, “Benzodifuran and

Benzodithiophene Donor−Acceptor Polymers for Bulk Heterojunction Solar Cells”,

, 51, 11868-11871, (2015).


47196. Peishen Huang, Jia Du, Michael C. Biewer and MIHAELA C. STEFAN, Grant AT-1740, (The University of Texas at Dallas), “Developments of

Furan and Benzodifuran Semiconductors for Organic Photovoltaics”,

, 3, 6980-6989, (2015).


47197. Ruvini S. Kularatne, Prakash Sista, Harsha D. Magurudeniya, Jing Hao, Hien Q. Nguyen, Michael C. Biewer and MIHAELA C. STEFAN, Grant

AT-1740, (The University of Texas at Dallas), “Donor−Acceptor Semiconducting Polymers Based on Pyromellitic Diimide”,

, 3, 6244-6257, (2015).

Journal of Polymer

Science, Part A: Polymer Chemistry

47198. Elizabeth A. Rainbolt, Jason B. Miller, Katherine E. Washington, Suchithra A. Senevirathne, Michael C. Biewer, Daniel J. Siegwart and

MIHAELA C. STEFAN, Grant AT-1740, (The University of Texas at Dallas), “Fine-Tuning Thermoresponsive Functional Poly(ɛ-caprolactone)s

to Enhance Micelle Stability and Drug Loading”,

, 53, 1617-1622, (2015).


47199. Suchithra A. Senevirathne, Suthida Boonsith, David Oupicky, Michael C. Biewer and MIHAELA C. STEFAN, Grant AT-1740, (The University

of Texas at Dallas), “Synthesis and Characterization of Valproic Acid Ester Pro-Drug Micelles via an Amphiphilic Polycaprolactone Block

Copolymer Design”,

, 3, 1779-1787, (2015).

Polymer Chemistry

47200. Samodha S. Gunathilake, Peishen Huang, Mahesh P. Bhatt, Elizabeth A. Rainbolt, MIHAELA C. STEFAN, Grant AT-1740, (The University of

Texas at Dallas) and Michael C. Biewer, “Nitrogen Containing Graphene-Like Structures from Pyrolysis of Pyrimidine Polymers for

Polymer/Graphene Hybrid Field Effect Transistors”,

, 6, 2386-2389, (2015).

RSC Advances

47201. Mahesh P. Bhatt, Jia Du, Elzabeth A. Rainbolt, Taniya M.S.K. Pathiranage, Peishen Huang, James F. Reuther, Bruce M. Novak, Michael C. Biewer

and MIHAELA C. STEFAN, Grant AT-1740, (The University of Texas at Dallas), “A Semiconducting Liquid Crystalline Block Copolymer

Containing Regioregular Poly-(3-Hexylthiophene) and Nematic Poly(n-Hexyl Isocyanate) and its Application in Bulk Heterojunction Solar Cells”,

, 4, 41997-42001, (2014).


47202. J. Tyler Mefford, William G. Hardin, Sheng Dai, Keith P. Johnston and KEITH J. STEVENSON, Grant F-1529, (The University of Texas at

Austin), “Anion Charge Storage Through Oxygen Intercalation in LaMnO3 Perovskite Pseudocapacitor Electrodes”,

, 2, 16148-16156, (2014).

Nature Materials

47203. Jacob M. Goran, Carlos A. Favela and KEITH J. STEVENSON, Grant F-1529, (The University of Texas at Austin), “Investigating the

Electrocatalytic Oxidation of Dihydronicotinamide Adenine Dinucleotide at Nitrogen-Doped Carbon Nanotube Electrodes: Implications to

Electrochemically Measuring Dehydrogenase Enzyme Kinetics”,

, 13, 726-732,

(2014).

ACS Catalysis

47204. Anthony G. Dylla and KEITH J. STEVENSON, Grant F-1529, (The University of Texas at Austin), “Electrochemical and Raman Spectroscopy

Identification of Morphological and Phase Transformations in Nanostructured TiO2(B)”,

, 4, 2969-2976, (2014).


47205. Matthew R. Charlton, Kristin J. Suhr, Bradley J. Holliday and KEITH J. STEVENSON, Grant F-1529, (The University of Texas at Austin),

“Electrochemical Modification of Indium Tin Oxide Using Di(4-Nitrophenyl) Iodonium Tetrafluoroborate”,

, 2, 20331-20337, (2014).

Langmuir

47206. J. M. Goran, C. A. Favela, I. M. Rust and KEITH J. STEVENSON, Grant F-1529, (The University of Texas at Austin), “Enhanced

Electrochemical Oxidation of NADH at Carbon Nanotube Electrodes Using Methylene Green: Is Polymerization Necessary?”,

, 31, 695-702, (2015).

Journal of The

Electrochemical Society

47207. Jonathon Duay, Jacob M. Goran and KEITH J. STEVENSON, Grant F-1529, (The University of Texas at Austin), “Facile Fabrication of Carbon

Ultramicro- to Nanoelectrode Arrays with Tunable Voltammetric Response”,

, 161, H3042-H3048, (2014).


47208. Nellymar Membreño, Kyusung Park, John B. Goodenough and KEITH J. STEVENSON, Grant F-1529, (The University of Texas at Austin),

“Electrode/Electrolyte Interface of Composite α-Li3V2(PO4)3 Cathodes in a Nonaqueous Electrolyte for Lithium Ion Batteries and the Role of the

Carbon Additive”,

, 86, 11528-11532, (2014).

Chemistry of Materials, 27, 3332-3340, (2015).

192

47209. Jacob M. Goran, Ethan N.H. Phan, Carlos A. Favela and KEITH J. STEVENSON, Grant F-1529, (The University of Texas at Austin), “H2O2

Detection at Carbon Nanotubes and Nitrogen-Doped Carbon Nanotubes: Oxidation, Reduction or Disproportionation?”, Analytical Chemistry

47210. Ian M. Rust, Jacob M. Goran and KEITH J. STEVENSON, Grant F-1529, (The University of Texas at Austin), “Amperometric Detection of

Aqueous Silver Ions by Inhibition of Glucose Oxidase Immobilized on Nitrogen-Doped Carbon Nanotube Electrodes”,

, 87,

5989-5996, (2015).


47211. Yen-Hung Ho, Chih-Wei Chiu, WU-PEI SU, Grant E-1070, (University of Houston) and Ming-Fa Lin, “Magneto-Optical Spectra of Transition

Metal Dichalcogenides: A Comparative Study”,

, 87,

7250-7257, (2015).


47212. Hongxing He and WU-PEI SU, Grant E-1070, (University of Houston), “Direct Phasing of Protein Crystals with High Solvent Content”,

, 105, 222411(1-3), (2014).

Acta

Crystallographica Section A

47213. Yen-Hung Ho, WU-PEI SU, Grant E-1070, (University of Houston) and Ming-Fa Lin, “Hofstadter Spectra for D-Orbital Electrons: A Case Study

on MoS2”,

, 71, 92-98, (2015).

RSC Advances

47214. Shih-Chia Tso, Wen-Jun Gui, Cheng-Yang Wu, Jacinta L. Chuang, Xiangbing Qi, Kristen J. Skvorak, Kenneth Dorko, Amy L. Wallace, Lorraine

K. Morlock, Brendan H. Lee, Susan M. Hutson, Stephen C. Strom, Noelle S. Williams, UTTAM K. TAMBAR, Grant I-1748, (The University of

Texas Southwestern Medical Center), R. Max Wynn and David T. Chuang, “Benzothiophene Carboxylate Derivatives as Novel Allosteric

Inhibitors of Branched-Chain α-Ketoacid Dehydrogenase Kinase”,

, 5, 20858-20864, (2015).


47215. Hongli Bao, Liela Bayeh and UTTAM K. TAMBAR, Grant I-1748, (The University of Texas Southwestern Medical Center), “Regioselective and

Diastereoselective Aminoarylation of 1,3-Dienes”,

, 289, 20583-20593, (2014).

Chemical Science

47216. Yang Yu and UTTAM K. TAMBAR, Grant I-1748, (The University of Texas Southwestern Medical Center), “Palladium-Catalyzed Cross-

Coupling of α-Bromocarbonyls and Allylic Alcohols for the Synthesis of α-Aryl Dicarbonyl Compounds”,

, 5, 4863-4867, (2014).

Chemical Science

47217. Yusong R. Guo, Corey F. Hryc, Joanita Jakana, Hongbing Jiang, David Wang, Wah Chiu, Weiwei Zhong and YIZHI JANE TAO, Grant C-1565,

(Rice University), “Crystal Structure of a Nematode-Infecting Virus”,

, 6, 2777-2781, (2015).


47218. Kelly A. Fransted, Nicholas E. Jackson, Ruifa Zong, Michael W. Mara, Jier Huang, Michael R. Harpham, Megan L. Shelby, RANDOLPH P.

THUMMEL, Grant E-0621, (University of Houston) and Lin X. Chen, “Ultrafast Structural Dynamics of Cu(I)-Bicinchoninic Acid and Their

Implications for Solar Energy Applications”,

, 111, 12781-12786,

(2014).


47219. Barbara Golec, Michał Kijak, Volha Vetokhina, Alexandr Gorski, RANDOLPH P. THUMMEL, Grant E-0621, (University of Houston), Jerzy

Herbich and Jacek Waluk, “Solvent-Induced Changes in Photophysics and Photostability of Indole-Naphthyridines”,

, 118, 10497-10506, (2014).


Chemistry B

47220. Wei Li, D. N. Sheng, CHIN-SEN TING, Grant E-1146, (University of Houston) and Yan Chen, “Fractional Quantum Spin Hall Effect in Flat-

Band Checkerboard Lattice Model”,

, 119, 7283-7293, (2015).

Physical Review B

47221. Lihua Pan, Jian Li, Yuan-Yen Tai, Matthias J. Graf, Jian-Xin Zhu and CHIN-SEN TING, Grant E-1146, (University of Houston), “Evolution of

Quasiparticle States With and Without a Zn Impurity in Doped 122 Iron Pnictides”,

, 90, 081102(1-5), (2014).

Physical Review B

47222. Yuan-Yen Tai, C.-C Joseph Wang, Matthias J. Graf, Jian-Xin Zhu and CHIN-SEN TING, Grant E-1146, (University of Houston), “Emergent

Topological Mirror Insulator in t2g-Orbital Systems”,

, 90, 134501(1-12), (2014).

Physical Review B

47223. Yao-Hua Chen, Hsiang-Hsuan Hung, Guoxiong Su, Gregory A. Fiete and CHIN-SEN TING, Grant E-1146, (University of Houston), “Cellular

Dynamical Mean-Field Theory Study of an Interacting Topological Honeycomb Lattice Model at Finite Temperature”,

, 91, 041111(1-5), (2015).

Physical Review B

47224. Wei Li, Xuguang Xu, Xin-Yuan We, Gang Mu, CHIN-SEN TING, Grant E-1146, (University of Houston) and Yan Chen, “Electronic and

Magnetic Structures of the Ferroelectric Compound PbBaFe2O5”,

, 91,

045122(1-8), (2015).

Physical Review B

47225. Yuan Yuan Zhao, Yuan-Yen Tai and CHIN-SEN TING, Grant E-1146, (University of Houston), “Phase Diagram of the Isovalent Phosphorous-

Substituted 122-Type Iron Pnictides”,

, 91, 075117(1-5), (2015).

Physical Review B

47226. FRANK K. TITTEL, Grant C-0586, (Rice University), Rafał Lewicki, Mohammad Jahjah, Briana Foxworth, Yufei Ma, Lei Dong, Robert

Griffin, Karol Krzempek, Przemyslaw Stefanski and Jan Tarka, “Mid-Infrared Laser Based Gas Sensor Technologies for Environmental

Monitoring, Medical Diagnostics, Industrial and Security Applications”,

, 91, 205110(1-8), (2015).

NATO Science for Peace and Security Series B: Physics and Biophysics,

21, 153-165, (2014).

193

47227. Wei Ren, Wenzhe Jiang and FRANK K. TITTEL, Grant C-0586, (Rice University), “Single-QCL-Based Absorption Sensor for Simultaneous

Trace-Gas Detection of CH4 and N2O”, Applied Physics B

47228. Przemysław Stefański, Rafał Lewicki, Nancy P. Sanchez, Jan Tarka, Robert J. Griffin, Manijeh Razeghi and FRANK K. TITTEL, Grant C-0586,

(Rice University), “Measurements of Carbon Monixide Mixing Ratios in Houston Using a Compact High-Power CW DFB-QCL-Based QEPAS

Sensor”,

, 117, 245-251, (2014).

Applied Physics B

47229. Wei Ren, Wenzhe Jiang and FRANK K. TITTEL, Grant C-0586, (Rice University), “Single-QCL-Based Absorption Sensor for Simultaneous

Trace-Gas Detection of CH4 and N2O”,

, 117, 519-526, (2014).

Applied Physics B

47230. Yingchun Cao, Nancy P. Sanchez, Wenzhe Jiang, Wei Ren, Rafał Lewicki, Dongfang Jiang, Robert J. Griffin and FRANK K. TITTEL, Grant C-

0586, (Rice University), “Multi-Pass Absorption Spectroscopy for H2O2 Detection Using a CW DFB-QCL”,

, 117, 245-251, (2014).

Advanced Optical Technologies

47231. Yingchun Cao, Nancy P. Sanchez, Wenzhe Jiang, Robert J. Griffin, Feng Xie, Lawrence C. Hughes, Chung-en Zah and FRANK K. TITTEL,

Grant C-0586, (Rice University), “Simultaneous Atmospheric Nitrous Oxide, Methane and Water Vapor Detection with a Single Continuous Wave

Quantum Cascade Laser”,

, 3,

549-558, (2014).

Optics Express

47232. Hongpeng Wu, Lei Dong, Wei Ren, Wangbao Yin, Weiguang Ma, Lei Zhang, Suotang Jia and FRANK K. TITTEL, Grant C-0586, (Rice

University), “Position Effects of Acoustic Micro-Resonator in Quartz Enhanced Photoacoustic Spectroscopy”,

, 23, 2121-2123, (2014).

Sensors and Actuators B

47233. Kun Liu, Lei Dong and FRANK K. TITTEL, Grant C-0586, (Rice University), “Compact Sound-Speed Sensor for Quartz Enhanced

Photoacoustic Spectroscopy Based Applications”,

, 206, 364-

370, (2015).

Review of Scientific Instruments

47234. Gopaladasu T. Venkanna, Hadi D. Arman and ZACHARY J. TONZETICH, Grant AX-1772, (The University of Texas at San Antonio),

“Catalytic C−S Cross-Coupling Reactions Employing Ni Complexes of Pyrrole-Based Pincer Ligands”,

, 86, 044903(1-6), (2015).

ACS Catalysis

47235. John P. Shupp, Adam S. Kinne, Hadi D. Arman and ZACHARY J. TONZETICH, Grant AX-1772, (The University of Texas at San Antonio),

“Synthesis and Characterization of Molybdenum(0) and Tungsten(0) Complexes of Tetramethylthiourea: Single-Source Percursors for MoS2 and

WS2”,

, 4, 2941-2950, (2014).

Organometallics

47236. Kathlyn L. Fillman, Jacob A. Przyojski, Malik H. Al-Afyouni, ZACHARY J. TONZETICH, Grant AX-1772, (The University of Texas at San

Antonio) and Michael L. Neidig, “A Combined Magnetic Circular Dichroism and Density Functional Theory Approach for the Elucidation of

Electronic Structure and Bonding in Three- and Four-Coordinate Iron(II)−N -Heterocyclic Carbene Complexes”,

, 33, 5238-5245, (2014).

Chemical Science

47237. Daniel J. Meininger, Nicanor Muzquiz, Hadi D. Arman and ZACHARY J. TONZETICH, Grant AX-1772, (The University of Texas at San

Antonio), “Systhesis, Characterization and Atropisomerism of Iron Complexes Containing the Tetrakis(2-Chloro-6-fluorophenyl)porphyrinate

Ligand”,

, 6, 1178-1188,

(2015).

Dalton Transactions

47238. Jonathan A. Bollinger, Avni Jain, James Carmer and THOMAS M. TRUSKETT, Grant F-1696, (The University of Texas at Austin),

“Communication: Local Structure-Mobility Relationships of Confined Fluids Reverse Upon Supercooling”,

, 44, 9486-9495, (2015).


47239. Kyle B. Hollingshead and THOMAS M. TRUSKETT, Grant F-1696, (The University of Texas at Austin), “Predicting the Structure of Fluids

with Piecewise Constant Interactions: Comparing the Accuracy of Five Effiecient Integral Equation Theories”,

, 142,

161102(1-5), (2015).

Physical Review E

47240. Ryan B. Jadrich, Jonathan A. Bollinger, Keith P. Johnston and THOMAS M. TRUSKETT, Grant F-1696, (The University of Texas at Austin),

“Origin and Detection of Microstructural Clustering in Fluids with Spatial-Range Competitive Interactions”,

, 91, 043307(1-

10), (2015).

Physical Review E

47241. James Carmer, Avni Jain, Jonathan A. Bollinger, Frank van Swol and THOMAS M. TRUSKETT, Grant F-1696, (The University of Texas at

Austin), “Tuning Structure and Mobility of Solvation Shells Surrounding Tracer Additives”,

, 91, 042312(1-6),

(2015).


47242. Theodore R. Popp III, Kyle B. Hollingshead and THOMAS M. TRUSKETT, Grant F-1696, (The University of Texas at Austin), “Web Applet

for Predicting Structure and Thermodynamics of Complex Fluids”,

, 142, 124501(1-5),

(2015).

American Journal of Physics

47243. Guangzhe Yu, Jiannan Dong, Lynn M. Foster, Athena E. Metaxas, THOMAS M. TRUSKETT, Grant F-1696, (The University of Texas at

Austin) and Keith P. Johnston, “Breakup of Oil Jets into Droplets in Seawater with Environmentally Benign Nanoparticle and Surfactant

Dispersants”,

, 83, 219-222, (2015).

Industrial and Engineering Chemistry Research, 54, 4243-4251, (2014).

194

47244. Mark E. Ferraro, Roger T. Bonnecaze and THOMAS M. TRUSKETT, Grant F-1696, (The University of Texas at Austin), “Graphoepitaxy for

Pattern Multiplication of Nanoparticle Monolayers”, Physical Review Letters

47245. Avni Jain, Jeffrey R. Errington and THOMAS M. TRUSKETT, Grant F-1696, (The University of Texas at Austin), “Dimensionality and Design

of Isotropic Interactions that Stabilize Honeycomb, Square, Simple Cubic and Diamond Lattices”,

, 113, 085503(1-5), (2014).

Physical Review X

47246. Lynn M. Foster, Andrew J. Worthen, Edward L. Foster, Jiannan Dong, Clarissa M. Roach, Athena E. Metaxas, Clifford D. Hardy, Eric S. Larsen,

Jonathan A. Bollinger, THOMAS M. TRUSKETT, Grant F-1696, (The University of Texas at Austin), Christopher W. Bielawski and Keith P.

Johnston, “High Interfacial Activity of Polymers “Grafted Through” Functionalized Iron Oxide Nanoparticle Clusters”,

, 4, 031049(1-8), (2014).

Langmuir

47247. Sibel Kalyoncu, Jeongmin Hyun, Jennifer C. Pai, Jennifer L. Johnson, Kevin Entzminger, Avni Jain, David P. Heaner, Jr., Ivan A. Morales,

THOMAS M. TRUSKETT, Grant F-1696, (The University of Texas at Austin), Jennifer A. Maynard and Raquel L. Lieberman, “Effects of

Protein Engineering and Rational Mutagenesis on Crystal Lattice of Single Chain Antibody Fragments”,

, 30, 10188-

10196, (2014).

Proteins

47248. Jiannan Dong, Andrew J. Worthen, Lynn M. Foster, Yunshen Chen, Kevin A. Cornell, Steven L. Byrant, THOMAS M. TRUSKETT, Grant F-

1696, (The University of Texas at Austin), Christopher W. Bielawski and Keith P. Johnston, “Modified Montmorillonite Clay Microparticles for

Stable Oil-in-Seawater Emulsions”,

, 82, 1884-1895, (2014).


47249. Jonathan A. Bollinger, Avni Jain and THOMAS M. TRUSKETT, Grant F-1696, (The University of Texas at Austin), “Structure,

Thermodynamics and Position-Dependent Diffusivity in Fluids with Sinusoidal Density Variations”,

, 6, 11502-11513, (2014).

Langmuir

47250. James Carmer, Frank van Swol and THOMAS M. TRUSKETT, Grant F-1696, (The University of Texas at Austin), “Note: Position-Dependent

and Pair Diffusivity Profiles from Steady-State Solutions of Color Reaction-Counterdiffusion Problems”,

, 30, 8247-8252, (2014).


47251. Sunil Laxman, Benjamin M. Sutter, Lei Shi and BENJAMIN P. TU, Grant I-1797, (The University of Texas Southwestern Medical Center),

“Npr2 Inhibits TORC1 to Prevent Inappropriate Utilization of Glutamine for Biosynthesis of Nirtogen-Containing Metabolites”,

, 141,

046101(1-2), (2014).

Science Signaling

47252. Lauren C. Smith, David G. Leach, Brittney E. Blaylock, Omar A. Ali and ADAM R. URBACH, Grant W-1640, (Trinity University), “Sequence-

Specific, Nanomolar Peptide Binding via Cucurbit[8]uril-Induced Folding and Inclusion of Neighboring Side Chains”,

,

7, ra120(1-10), (2014).


Chemical Society

47253. Sruti DebRoy, Margo Gebbie, Arati Ramesh, Jonathan R. Goodson, Melissa R. Cruz, AMBRO VAN HOOF, Grant AU-1773, (The University of

Texas Health Science Center at Houston), Wade C. Winkler and Danielle A. Garsin, “A Riboswitch-Containing sRNA Controls Gene Expression

by Sequestration of a Response Regulator”,

, 137, 3663-3669, (2015).

Science

47254. Jillian S. Losh, Alejandra Klauer King, Jeremy Bakelar, Lacy Taylor, John Loomis, Jason A. Rosenzweig, Sean J. Johnson and AMBRO VAN

HOOF, Grant AU-1773, (The University of Texas Health Science Center at Houston), “Interaction Between the RNA-Dependent ATPase and

Poly(A) Polymerase Subunits of the TRAMP Complex is Mediated by Short Peptides and Important for snoRNA Processing”,

, 345, 937-940, (2014).

Nucleic Acids

Research

47255. Jing Y. Krzeszinski, Wei Wei, HoangDinh Huynh, Zixue Jin, Xunde Wang, Tsung-Cheng Chang, Xian-Jin Xie, Lin He, Lingegowda S. Mangala,

Gabriel Lopez-Berestein, Anil K. Sood, Joshua T. Mendell and YIHONG WAN, Grant I-1751, (The University of Texas Southwestern Medical

Center), “miR-34a Blocks Osteoporosis and Bone Metastasis by Inhibiting Osteoclastogenesis and Tgif2”,

, 43, 1848-1858, (2015).

Nature

47256. Sheila Bornstein, Sue A. Brown, Phuong T. Le, Xunde Wang, Victoria DeMambro, Mark C. Horowitz, Ormond MacDougald, Roland Baron,

Sutada Lotinun, Gerard Karsenty, Wei Wei, Mathieu Ferron, Christopher S. Kovacs, David Clemmons, YIHONG WAN, Grant I-1751, (The

University of Texas Southwestern Medical Center) and Clifford J. Rosen, “FGF-21 and Skeletal Remodeling During and After Lactation in

C57BL/6J Mice”,

, 512, 431-435

Endocrinology

47257. Zixue Jin, Wei Wei, Marie Yang, Yang Du and YIHONG WAN, Grant I-1751, (The University of Texas Southwestern Medical Center),

“Mitochondrial Complex I Activity Suppresses Inflammation and Enhances Bone Resorption by Shifting Macrophage-Osteoclast Polarization”,

, 155, 3516-3526, (2014).

Cell Metabolism

47258. Zixue Jin, Xiaoxiao Li and YIHONG WAN, Grant I-1751, (The University of Texas Southwestern Medical Center), “Minireview: Nuclear

Receptor Regulation of Osteoclast and Bone Remodeling”,

, 20, 483-498, (2014).


47259. Zixue Jin, Yang Du, Adam G. Schwaid, Ingrid W. Asterholm, Philipp E. Scherer, Alan Saghatelian and YIHONG WAN, Grant I-1751, (The

University of Texas Southwestern Medical Center), “Maternal Adiponectin Controls Milk Composition to Prevent Neonatal Inflammation”,

, 29, 172-186, (2015).

Endocrinology, 156, 1504-1513, (2015).

195

47260. Xunde Wang, Wei Wei, Andrew R. Zinn and YIHONG WAN, Grant I-1751, (The University of Texas Southwestern Medical Center), “Sim1

Inhibits Bone Formation by Enhancing the Sympathetic Tone in Male Mice”, Endocrinology

47261. Zixue Jin, Wei Wei, HoangDinh Huynh and YIHONG WAN, Grant I-1751, (The University of Texas Southwestern Medical Center), “HDAC9

Inhibits Osteoclastogenesis via Mutual Suppression of PPARγ/RANKL Signaling”,

, 156, 1408-1415, (2015).


47262. Jing Y. Krzeszinski and YIHONG WAN, Grant I-1751, (The University of Texas Southwestern Medical Center), “New Therapeutic Targets for

Cancer Bone Metastasis”,

, 29, 730-738, (2015).

Trends in Pharmacological Sciences

47263. Xiqian Jiang, Yong Yu, Jianwei Chen, Mingkun Zhao, Hui Chen, Xianzhou Song, Alexander J. Matzuk, Shaina L. Carroll, Xiao Tan, Antons

Sizovs, Ninghui Cheng, Meng C. Wang and JIN WANG, Grant Q-1798, (Baylor College of Medicine), “Quantitative Imaging of Glutathione in

Live Cells Using a Reversible Reaction-Based Ratiometric Fluorescent Probe”,

, 36, 360-373, (2015).


47264. Xingcheng Lin, Nathanial R. Eddy, Jeffrey K. Noel, Paul C. Whitford, QINGHUA WANG, Grant Q-1826, (Baylor College of Medicine),

Jianpeng Ma and José N. Onuchic, “Order and Disorder Control the Functional Rearrangement of Influenza Hemagglutinin”,

, 10, 864-874, (2015).

Proceedings of the


47265. Haopeng Yang, Ming Xiao and YUHONG WANG, Grant E-1721, (University of Houston), “A Novel Data-Driven Algorithm to Reveal and

Track the Ribosome Heterogeneity in Single Molecule Studies”,

, 111, 12049-12054, (2014).

Biophysical Chemistry

47266. David M. Walker, Ruifei Wang and LAUREN J. WEBB, Grant F-1722, (The University of Texas at Austin), “Conserved Electrostatic Fields at

the Ras−Effector Interface Measured Through Vibrational Stark Effect Spectroscopy Explain the Difference in Tilt Angle in the Ras Binding

Domains of Raf and RalGDS”,

, 199, 39-45, (2015).


47267. Rebika Shrestha, Alfredo E. Cardenas, Ron Elber and LAUREN J. WEBB, Grant F-1722, (The University of Texas at Austin), “Measurement of

the Membrane Dipole Electric Field in DMPC Vesicles Using Vibrational Shifts of p-Cyanophenylalanine and Molecular Dynamics Simulations”,

, 16, 20047-20060, (2014).


47268. Alfredo E. Cardenas, Rebika Shrestha, LAUREN J. WEBB, Grant F-1722, (The University of Texas at Austin) and Ron Elber, “Membrane

Permeation of a Peptide: It Is Better to be Positive”,

, 119, 2869-2876, (2015).


47269. Dmitri A. Tsyboulski, Anton V. Liopo, Richard Su, Sergey A. Ermilov, Sergei M. Bachilo, R. BRUCE WEISMAN Grant C-0807, (Rice

University) and Alexander A. Oraevsky, “Enabling in vivo Measurements of Nanoparticle Concentrations with Three-Dimensional Optoacoustic

Tomography”

, DOI: 10.1021/acs/jpcb.5b02122, (2015).

Journal of Biophotonics

47270. Yara Kadria-Vili, Griffin Canning, Sergei M. Bachilo and R. BRUCE WEISMAN Grant C-0807, (Rice University), “High Precision Fractionator

for Use with Density Gradient Ultracentrifugation”,

, 7, 581-588, (2014).


47271. Saunab Ghosh, Fang Wei, Sergei M. Bachilo, Robert H. Hauge, W. E. Billups and R. BRUCE WEISMAN Grant C-0807, (Rice University),

“Structure-Dependent Thermal Defunctionalization of Single-Walled Carbon Nanotubes”,

, 86, 11018-11023, (2014).

ACS Nano

47272. Yadagiri Kurra, Keturah A. Odoi, Yan-Jiun Lee, Yanyan Yang, Tongxiang Lu, STEVEN E. WHEELER, Grant A-1775, (Texas A&M

University), Jessica Torres-Kolbus, Alexander Deiters and Wenshe R. Liu, “Two Rapid Catalyst-Free Click Reactions for In Vivo Protein Labeling

of Genetically Encoded Strained Alkene/Alkyne Functionalities”,

, 9, 6324-6332, (2015).

Bioconjugate Chemistry

47273. Cuihuan Geng, Rongxiu Zhu, Mingxia Li, Tongxiang Lu, STEVEN E. WHEELER, Grant A-1775, (Texas A&M University) and Chengbu Liu,

“Revised Role of Selectfluor in Homogeneous Au-Catalyzed Oxidative C−O Bond Formations”,

, 25, 1730-1738, (2014).


47274. Diana Sepúlveda, Tongxiang Lu and STEVEN E. WHEELER, Grant A-1775, (Texas A&M University), “Performance of DFT Methods and

Origin of Stereoselectivity in Bipyridine N,N’-Dioxide Catalyzed Allylation and Propargylation Reactions”,

, 20, 15833-

15839, (2014).

Organic and Biomolecular Chemistry

47275. Ilya Popov, Teng-Hao Chen, Sergey Belyakov, Olafs Daugulis, STEVEN E. WHEELER, Grant A-1775, (Texas A&M University) and Ognjen Š.

Miljanić, “Macrocycle Embrace: Encapsulation of Fluoroarenes by m-Phenylene Ethynylene Host”,

,

12, 8346-8353, (2014).


47276. Benjamin J. Rooks, Madison R. Haas, Diana Sepúlveda, Tongxiang Lu and STEVEN E. WHEELER, Grant A-1775, (Texas A&M University),

“Prospects for the Computational Design of Bipyridine N,N’-Dioxide Catalysts for Asymmetric Propargylation Reactions”,

, 21, 2750-

2754, (2015).

ACS Catalysis

47277. Trevor J. Seguin, Tongxiang Lu and STEVEN E. WHEELER, Grant A-1775, (Texas A&M University), “Enantioselectivity in Catalytic

Asymmetric Fischer Indolizations Hinges on the Competition of π-Stacking and CH/π Interactions”,

, 5, 272-

280, (2015).

Organic Letters, 17, 3066-3069, (2015).

196

47278. Nabraj Bhattarai, David M. Black, Snigdha Boppidi, Subarna Khanal, Daniel Bahena, Alfredo Tlahuice-Flores, S. B. H. Bach, ROBERT L.

WHETTEN, Grant AX-1857, (The University of Texas at San Antonio) and Miguel Jose-Yacaman, “ESI-MS Identification of Abundant

Cooper−Gold Clusters Exhibiting High Plasmonic Character”, The Journal of Physical Chemistry C

47279. David M. Black, Nabraj Bhattarai, ROBERT L. WHETTEN, Grant AX-1857, (The University of Texas at San Antonio) and Stephan B.H. Bach,

“Collision-Induced Dissociation of Monolayer Protected Clusters Au144 and Au130 in an Electrospray Time-of-Flight Mass Spectrometer”,

, 119, 10935-10942, (2015).

The

Journal of Physical Chemistry A

47280. Oscar D. Villarreal, Liao Y. Chen, ROBERT L. WHETTEN, Grant AX-1857, (The University of Texas at San Antonio) and Miguel J. Yacaman,

“Ligand-Modulated Interactions between Charged Monolayer-Protected Au144(SR)60 Gold Nanoparticles in Physiological Saline”,

, 118, 10679-10687, (2014).

Physical


47281. H.-Ch. Weissker, O. Lopez-Acevedo, ROBERT L. WHETTEN, Grant AX-1857, (The University of Texas at San Antonio)) and X. López-

Lozano, “Optical Spectra of the Special Au144 Gold-Cluster Compounds: Sensitivity to Structure and Symmetry”,

, 17, 3680-3688, (2015).


Chemistry C

47282. Rui Zhong, Jimi Kim, Hyun Seok Kim, Minsoo Kim, Lawrence Lum, Beth Levine, Guanghua Xiao, MICHAEL A. WHITE, Grant I-1414, (The

University of Texas Southwestern Medical Center) and Yang Xie, “Computational Detection and Suppression of Sequence-Specific Off-Target

Phenotypes from Whole Genome RNAi Screens”,

, 119, 11250-11259, (2015).


47283. Banu Eskiocak, Aktar Ali and MICHAEL A. WHITE, Grant I-1414, (The University of Texas Southwestern Medical Center), “The Estrogen-

Related Receptor α Inverse Agonist XCT 790 Is a Nanomolar Mitochondrial Uncoupler”,

, 42, 8214-8222, (2014).

Biochemistry

47284. GuemHee Baek, Yan F. Tse, Zeping Hu, Derek Cox, Noah Buboltz, Peter McCue, Charles J. Yeo, MICHAEL A. WHITE, Grant I-1414, (The

University of Texas Southwestern Medical Center), Ralph J. DeBerardinis, Erik S. Knudsen and Agnieszka K. Witkiewicz, “MCT4 Defines a

Glycolytic Subtype of Pancreatic Cancer with Poor Prognosis and Unique Metabolic Dependencies”,

, 53, 4839-4846, (2014).

Cell Reports

47285. Robert Borkowski, Liqin Du, Zhenze Zhao, Elizabeth McMillan, Adam Kosti, Chin-Rang Yang, Milind Suraokar, Ignacio I. Wistuba, Adi F.

Gazdar, John D. Minna, MICHAEL A. WHITE, Grant I-1414, (The University of Texas Southwestern Medical Center) and Alexander

Pertsemlidis, “Genetic Mutation of p53 and Suppression of the miR-17~92 Cluster Are Synthetic Lethal in Non-Small Cell Lung Cancer Due to

Upregulation of Vitamin D Signaling”,

, 9, 2233-2249, (2014).

Cancer Research

47286. Malia B. Potts, Elizabeth A. McMillan, Tracy I. Rosales, Hyun Seok Kim, Yi-Hung Ou, Jason E. Toombs, Rolf A. Brekken, Mark D. Minden, John

B. MacMillan and MICHAEL A. WHITE, Grant I-1414, (The University of Texas Southwestern Medical Center), “Mode of Action and

Pharmacogenomic Biomarkers for Exceptional Responders to Didemnin B”,

, 75, 666-675, (2015).


47287. Jamison P. Huddleston, Elizabeth A. Burks and CHRISTIAN P. WHITMAN, Grant F-1334, (The University of Texas at Austin), “Identification

and Characterization of New Family Members in the Tautomerase Superfamily: Analysis and Implications”,

, 11, 401-408, (2015).

Archives of Biochemistry and

Biophysics

47288. Jamison P. Huddleston, William H. Johnson, Jr., Gottfried K. Schroeder and CHRISTIAN P. WHITMAN, Grant F-1334, (The University of

Texas at Austin), “The Accidental Assignment of Function in the Tautomerase Superfamily”,

, 564, 189-196, (2014).

Perspectives in Science

47289. Jamison P. Huddleston, William H. Johnson, Jr., Gottfried K. Schroeder and CHRISTIAN P. WHITMAN, Grant F-1334, (The University of

Texas at Austin), “Reactions of Cg10062, a cis-3-Chloroacrylic Acid Dehalogenase Homologue, with Acetylene and Allene Substrates: Evidence

for a Hydration-Dependent Decarboxylation”,

, 4, 38-45, (2015).

Biochemistry

47290. Simara Semíramis de Araújo, Cíntia Mara Leal Neves, Samuel Leite Guimarães, CHRISTIAN P. WHITMAN, Grant F-1334, (The University of

Texas at Austin), William H. Johnson, Jr., Ricardo Aparicio and Ronaldo Alves Pinto Nagem, “Structural and Kinetic Characterization of

Recombinant 2-Hydroxymuconate Semialdehyde Dehydrogenase from Pseudomonas putida G7”,

, 54, 3009-3023, (2015).

Archives of Biochemistry and Biophysics

47291. Michael J. McClain, Andrea E. Schlather, Emilie Ringe, Nicholas S. King, Lifei Liu, Alejandro Manjavacas, Mark W. Knight, Ish Kumar,

KENTON H. WHITMIRE, Grant C-0976, (Rice University), Henry O. Everitt, Peter Nordlander and Naomi J. Halas, “Aluminum Nanocrystals”,

, 579,

8-17, (2015).

Nano Letters

47292. Ish Kumar, Phil Andrews and KENTON H. WHITMIRE, Grant C-0976, (Rice University) “The Unexpected Isolation of Bismuth

Tris(carboxylate) Hydrates: Syntheses and Structures of [Bi(Hsal)3(H2O)] and [Bi(Hanth)3(H2O)] (H2sal = 2-OH-C6H4CO2H, Hanth = 2-NH2-

C6H4CO2H)”,

, 15, 2751-2755, (2015).

European Journal of Inorganic Chemistry

47293. Ruven L. Davidovich, Dmitry V. Marinin, Vitalie Stavila and KENTON H. WHITMIRE, Grant C-0976, (Rice University), “Structural

Chemistry of Fluoride and Oxofluoride Complexes of Titanium (IV)”,

, 605-608, (2015).

Coordination Chemistry Reviews, 299, 61-82, (2015).

197

47294. Ish Kumar, Prateek Bhattacharya and KENTON H. WHITMIRE, Grant C-0976, (Rice University), “Structural Diversity in Phenyl Bismuth (III)

Bis(Carboxylate) Complexes”, Journal of Organometallic Chemistry

47295. Michael J. Maher, Charles T. Rettner, Christoher M. Bates, Gregory Blachut, Matthew C. Carlson, William J. Durand, Christopher J. Ellison,

Daniel P. Sanders, Joy Y. Cheng and C. GRANT WILLSON, Grant F-1830, (The University of Texas at Austin), “Directed Self-Assembly of

Silicon-Containing Block Copolymer Thin Films”,

, 794, 153-167, (2015).


47296. Ayrat Gizzatov, Jaehong Key, Santosh Aryal, Jeyarama Anata, Antonio Cervadoro, Anna Lisa Palange, Matteo Fasano, Cinzia Stigliano, Meng

Zhong, Daniele Di Mascolo, Adem Guven, Eliodoro Chiavazzo, Pietro Asinari, Xuewu Liu, Mauro Ferrari, LON J. WILSON, Grant C-0627,

(Rice University) and Paolo Decuzzi, “Hierarchically Structured Magnetic Nanoconstructs with Enhanced Relaxivity and Cooperative Tumor

Accumulation”,

, 7, 3323-3328, (2015).

Advanced Functional Materials

47297. Justin J. Law, Adem Guven and LON J. WILSON, Grant C-0627, (Rice University), “Relaxivity Enhancement of Aquated Tris (β-

diketonate)gadolinium(III) Chelates by Confinement Within Ultrashort Single-Walled Carbon Nanotubes”,

, 24, 4584-4594, (2014).

Contrast Media and Molecular Imaging

47298. Brandon T. Cisneros, Justin J. Law, Michael L. Matson, Ali Azhdarinia, Eva M. Sevick-Muraca and LON J. WILSON, Grant C-0627, (Rice

University), “Stable Confinement of Positron Emission Tomography and Magnetic Resonance Agents Within Carbon Nanotubes for Biomodal

Imaging”,

,

9, 409-412, (2014).

Nanomedicine

47299. Michael Matson, Carlos Villa, Jeyrama Ananta, Justin Law, David Scheinberg and LON J. WILSON, Grant C-0627, (Rice University),

“Encapsulation of Alpha-Particle Emitting Actinium-225 Ions Within Carbon Nanotubes”,

, 9, 2499-2509, (2014).

The Journal of Nuclear Medicine

47300. Diego Alducin, Gilberto Casillas, Fernando Mendoza-Santoyo, Arturo Ponce and MIGUEL JOSÉ YACAMÁN, Grant AX-1615, (The University

of Texas at San Antonio), “Kinematics of Gold Nanoparticles Manipulation in situ Transmission Electron Microscopy”,

, 56, 897-900, (2015).

Journal of Nanoparticle

Research

47301. Nabraj Bhattarai, David M. Black, Snigdha Boppidi, Subarna Khanal, Daniel Bahena, Alfredo Tlahuice-Flores, S. B. H. Bach, Robert L. Whetten

and MIGUEL JOSÉ YACAMÁN, Grant AX-1615, (The University of Texas at San Antonio), “ESI-MS Identification of Abundant Copper−Gold

Clusters Exhibiting High Plasmonic Character”,

, DOI: 10.1007/s11051-015-2898-4, (2015).


47302. Nabraj Bhattarai, Subarna Khanal, Daniel Bahena, Jimena A. Olmos-Asar, Arturo Ponce, Robert L. Whetten, Marcelo M. Mariscal and MIGUEL

JOSÉ YACAMÁN, Grant AX-1615, (The University of Texas at San Antonio), “Structural Order in Ultrathin Films of the Monolayer Protected

Clusters Based Upon 4 nm Gold Nanocrystals: An Experimental and Theoretical Study”,

, 119, 10935-10942, (2015).


47303. Jesus Cantu-Valle, Enrique Díaz Barriga-Castro, Víctor Vega, Javier García, Raquel Mendoza-Reséndez, Carlos Luna, Víctor Manuel Prida,

Kornelius Nielsch, Fernando Mendoza-Santoya, MIGUEL JOSÉ YACAMÁN, Grant AX-1615, (The University of Texas at San Antonio) and

Arturo Ponce, “Quantitative Magnetometry Analysis and Structural Characterization of Multisegmented Cobalt-Nickel Nanowires”,

, 16, 18098-18104,

(2014).

Journal of

Magnetism and Magnetic Materials

47304. Gilberto Casillas, Ulises Santiago, Héctor Barrón, Diego Alducin, Arturo Ponce and MIGUEL JOSÉ YACAMÁN, Grant AX-1615, (The

University of Texas at San Antonio), “Elasticity of MoS2 Sheets by Mechanical Deformation Observed by In Situ Electron Microscopy”,

, 379, 294-299, (2015).

The


47305. Gastón Corthey, Jimena A. Olmos-Asar, Gilberto Casillas, Marcelo M. Mariscal, Sergio Mejía-Rosales, Julio C. Azcárate, Eduardo Larios,

MIGUEL JOSÉ YACAMÁN, Grant AX-1615, (The University of Texas at San Antonio), Roberto C. Salvarezza and Mariano H. Fonticelli,

“Influence of Capping on the Atomistic Arrangement in Palladium Nanoparticles at Room Temperature”,

, 119, 710-715, (2015).


47306. Orlando Hernández-Cristóbal, Jesús Arenas-Alatorre, Gabriela Díaz, Daniel Bahena and MIGUEL JOSÉ YACAMÁN, Grant AX-1615, (The

University of Texas at San Antonio), “High Resolution HAADF Characterization of Ir/TiO2 Catalyst Reduced at 500° C: Intensity Profile

Analysis”,

,

118, 24641-24647, (2014).

The Journal of Physical Chemsitry C

47307. Keyla T. Soto Hildago, Rolando Guzmán-Blas, Edwin O. Ortiz-Quiles, Estevãno Rosim Fachini, Juan Corchado-García, Eduardo Larios, Beatriz

Zayas, MIGUEL JOSÉ YACAMÁN, Grant AX-1615, (The University of Texas at San Antonio) and Carlos R. Cabrera, “Highly Organized

Nanofiber Formation from Zero Valent Iron Nanoparticles After Cadmium Water Remediation”,

, 119, 11672-11678, (2015).

RSC Advances

47308. Subarna Khanal, Ana Spitale, Nabraj Bhattarai, Daniel Bahena, J. Jesus Velazquez-Salazar, Sergio Mejía-Rosales, Marcelo M. Mariscal and

MIGUEL JOSÉ YACAMÁN, Grant AX-1615, (The University of Texas at San Antonio), “Synthesis, Characterization and Growth Simulations

of Cu−Pt Bimetallic Nanoclusters”,

, 5, 2777-2784, (2015).

The Beilstein Journal of Nanotechnology, 5, 1371-1379, (2014).

198

47309. Natalie A. Kouamé, Ouafa Tahiri Alaoui, Alexandre Herissan, Eduardo Larios, MIGUEL JOSÉ YACAMÁN, Grant AX-1615, (The University

of Texas at San Antonio), Arnaud Etcheberry, Christophe Colbeau-Justin and Hynd Remita, “Visible Light-Induced Photocatalytic Activity of

Modified Titanium(IV) Oxide with Zero-Valent Bismuth Clusters”, New Journal of Chemistry

47310. Germán Plascencia-Villa, Liliana Carreño-Fuentes, Daniel Bahena, MIGUEL JOSÉ YACAMÁN, Grant AX-1615, (The University of Texas at

San Antonio), Laura A. Palomares and Octavio T. Ramírez, “Characterization of Conductive Nanobiomaterials Derived from Viral Assemblies by

Low-Voltage STEM Imaging and Raman Scattering”,

, 39, 2316-2322, (2015).

Nanotechnology

47311. Germán Plascencia-Villa, Daniel Torrente, Marcelo Marucho and MIGUEL JOSÉ YACAMÁN, Grant AX-1615, (The University of Texas at

San Antonio), “Biodirected Synthesis and Nanostructural Characterization of Anisotropic Gold Nanoparticles”,

, 25, 385706(1-11), (2014).

Langmuir

47312. Francisco Ruiz-Zepeda, Yenny L. Cassallas-Moreno, Jesus Cantu-Valle, Diego Alducin, Ulises Santiago, MIGUEL JOSÉ YACAMÁN, Grant

AX-1615, (The University of Texas at San Antonio), Maximo López-López and Arturo Ponce, “Precession Electron Diffraction-Assisted Crystal

Phase Mapping of Metastable c-GaN Films Grown on (001) GaAs”,

, 31, 3527-3536, (2015).

Microscopy Research and Technique

47313. J. E. Sanchez, F. Mendoza-Santoyo, J. Cantu-Valle, J. Velazquez-Salazar, MIGUEL JOSÉ YACAMÁN, Grant AX-1615, (The University of

Texas at San Antonio), F. J. González, R. Diaz de Leon and A. Ponce, “Electric Radiation Mapping of Silver/Zinc Oxide Nanoantennas by Using

Electron Holography”,

, 77, 980-985, (2014).


47314. Oscar D. Villarreal, Liao Y. Chen, Robert L. Whetten and MIGUEL JOSÉ YACAMÁN, Grant AX-1615, (The University of Texas at San

Antonio), “Ligand-Modulated Interactions Between Charged Monolayer-Protected Au144(SR)60 Gold Nanoparticles in Physiological Saline”,

, 117, 034306(1-6), (2015).


47315. Ekaterina Vinogradova, Alfredo Tlahuice-Flores, J. Jesus Velazquez-Salazar, Eduardo Larios-Rodriguez and MIGUEL JOSÉ YACAMÁN,

Grant AX-1615, (The University of Texas at San Antonio), “Surface-Enhanced Raman Scattering of N-Acetylneuraminic Acid on Silver

Nanoparticle Surface”,

, 17, 3680-3688, (2015).

Journal of Raman Spectroscopy

47316. Luqing Wang, Alex Kutana, Xiaolong Zou and BORIS I. YAKOBSON, Grant C-1590, (Rice University), “Electro-Mechanical Anisotropy of

Phosphorene”,

, 45, 730-735, (2014).

Nanoscale

47317. Luqing Wang, Alex Kutana and BORIS I. YAKOBSON, Grant C-1590, (Rice University), “Many-Body and Spin-Orbit Effects on Direct-

Indirect Band Gap Transition of Strained Monolayer MoS2 and WS2”,

, 7, 9746-9751, (2015).

Annalen der Physik

47318. Xiaolong Zou and BORIS I. YAKOBSON, Grant C-1590, (Rice University), “An Open Canvas−2D Materials with Defects, Disorder and

Functionality”,

, 526, L7-L12, (2014).


47319. Xiaolong Zou, Mingjie Liu, Zhiming Shi and BORIS I. YAKOBSON, Grant C-1590, (Rice University), “Environment-Controlled Dislocation

Migration and Superplasticity in Monolayer MoS2”,

, 48, 73-80, (2015).

Nano Letters

47320. Amin Azizi, Xiaolong Zou, Peter Ercius, Zhuhua Zhang, Ana Laura Elías, Néstor Perea-López, Greg Stone, Mauricio Terrones, BORIS I.

YAKOBSON, Grant C-1590, (Rice University) and Nasim Alem, “Dislocation Motion and Grain Boundary Migration in Two-Dimensional

Tungsten Disulphide”,

, 15, 3495-3500, (2015).


47321. Tsogbayar Tsednee, Liyuan Liang and DANNY L. YEAGER, Grant A-0770, (Texas A&M University), “Electron-Atom Resonances: The

Complex-Scaled Multiconfigurational Spin-Tensor Electron Propagator Method for the 2P Be− Shape Resonance Problem”,

, 5, 4867(1-7), (2014).

Physical Review A

47322. Judy M. Obliosca, Mark C. Babin, Cong Liu, Yen-Liang Liu, Yu-An Chen, Robert A. Batson, Mainak Ganguly, Jeffrey T. Petty and HSIN-CHIH

YEH, Grant F-1833, (The University of Texas at Austin), “A Complementary Palette of NanoCluster Beacons”,

, 91,

022506(1-5), (2015).

ACS Nano

47323. Sissel Juul, Judy M. Obliosca, Cong Liu, Yen-Liang Liu, Yu-An Chen, Darren M. Imphean, Birgitta R. Knudsen, Yi-Ping Ho, Kam W. Leong and

HSIN-CHIH YEH, Grant F-1833, (The University of Texas at Austin), “NanoCluster Beacons as Reporter Probes in Rolling Circle Enhanced

Enzyme Activity Detection”,

, 8, 10150-10160,

(2014).

Nanoscale

47324. Paul Cammarata, Maria Colonna, Aldo Bonasera, Alan B. McIntosh, Zach Kokley, Larry W. May, Matthew B. Chapman, Lauren A. Heilborn,

Justin Mabiala, Andrew Raphelt, Andrew Zarella and SHERRY J. YENNELLO, Grant A-1266, (Texas A&M University), “Sifting Through the

Remnants of Heavy-Ion Collisions for Observables Sensitive to the Nuclear Equation of State”,

, 7, 8332-8337, (2015).

Nuclear Instruments and Methods in Physics

Research A

47325. J. Mabiala, H. Zheng, A. Bonasera, P. Cammarata, K. Hagel, L. Heilborn, Z. Kohley, L. W. May, A. B. McIntosh, M. D. Youngs, A. Zarrella and

SHERRY J. YENNELLO, Grant A-1266, (Texas A&M University), “Coulomb Corrections to Experimental Temperatures and Densities in

Fermi-Energy Heavy-Ion Collisions”,

, 761, 1-6, (2014).

Physical Review C, 90, 027602(1-4), (2014).

199

47326. G. A. Souliotis, P. N. Fountas, M. Veselsky, S. Galanopoulos, Z. Kohley, A. McIntosh, SHERRY J. YENNELLO, Grant A-1266, (Texas A&M

University) and A. Bonasera, “Isoscaling of Heavy Projectile Residues and N / Z Equilibration in Peripheral Heavy-Ion Collisions Below the Fermi

Energy”, Physical Review C

47327. Francesco Bonaccorso, Luigi Colombo, GUIHUA YU, Grant F-1861, (The University of Texas at Austin), Meryl Stoller, Valentina Tozzini,

Andrea C. Ferrari, Rodney S. Ruoff and Vittorio Pellegrini, “Graphene, Related Two-Dimensional Cyrstals and Hybrid Systems for Energy

Conversion and Storage”,

, 90, 064612(1-18), (2014).

Science

47328. Pan Xiong, Lele Peng, Dahong Chen, Yu Zhao, Xin Wang and GUIHUA YU, Grant F-1861, (The University of Texas at Austin), “Two-

Dimensional Nanosheets Based Li-Ion Full Batteries with High Rate Capability and Flexibility”,

, 347, 1246501(1-9), (2015).

Nano Energy

47329. Yu Ding, Yu Zhao and GUIHUA YU, Grant F-1861, (The University of Texas at Austin), “A Membrane-Free Ferrocene-Based High-Rate

Semiliquid Battery”,

, 12, 816-823, (2015).

Nano Letters

47330. Ye Shi, Chongbo Ma, Lele Peng and GUIHUA YU, Grant F-1861, (The University of Texas at Austin), “Conductive “Smart” Hybrid Hydrogels

with PNIPAM and Nanostructured Conductive Polymers”,

, 15, 4108-4113, (2015).

Advanced Functional Materials

47331. Yu Zhao, Yu Ding, Jie Song, Gang Li, Guanbin Dong, John B. Goodenough and GUIHUA YU, Grant F-1861, (The University of Texas at

Austin), “Sustainable Electrical Energy Storage through the Ferrocene/Ferrocenium Redox Reaction in Aprotic Electrolyte”,

, 25, 1219-1225, (2015).

Angewandte Chemie

International Edition

47332. Pan Xiong, Borui Liu, Vincent Teran, Yu Zhao, Lele Peng, Xin Wang and GUIHUA YU, Grant F-1861, (The University of Texas at Austin),

“Chemically Integrated Two-Dimensional Hybrid Zinc Manganate/Graphene Nanosheets with Enhanced Lithium Storage Capability”,

, 53, 11036-11040, (2014).

ACS Nano

47333. Lele Peng, Yu Zhao, Yu Ding and GUIHUA YU, Grant F-1861, (The University of Texas at Austin), “Self-Assembled LiFePO4 Nanowires with

High Rate Capability for Li-Ion Batteries”,

,

8, 8610-8616, (2014).


47334. Laura A. Díaz-Martínez, Zemfira N. Karamysheva, Ross Warrington, Bing Li, Shuguang Wei, Xian-Jin Xie, Michael G. Roth and HONGTAO

YU, Grant I-1441, (The University of Texas Southwestern Medical Center), “Genome-Wide siRNA Screen Reveals Coupling Between Mitotic

Apoptosis and Adaptation”,

, 50, 9569-9572, (2014).

The EMBO Journal

47335. Kodai Hara, Ge Zheng, Qianhui Qu, Hong Liu, Zhuqing Ouyang, Zhe Chen, Diana R. Tomchick and HONGTAO YU, Grant I-1441, (The

University of Texas Southwestern Medical Center), “Structure of Cohesin Subcomplex Pinpoints Direct Shugoshin-Wapl Antagonism in

Centromeric Cohesion”,

, 33, 1960-1976, (2014).

Nature Structural and Molecular Biology

47336. Zhonghui Lin, Luying Jia, Diana R. Tomchick, Xuelian Luo and HONGTAO YU, Grant I-1441, (The University of Texas Southwestern Medical

Center), “Substrate-Specific Activation of the Mitotic Kinase Bub1 through Intramolecular Autophosphorylation and Kinetochore Targeting”,

, 21, 864-870, (2014).

Structure

47337. Soonjoung Kim and HONGTAO YU, Grant I-1441, (The University of Texas Southwestern Medical Center), “Multiple Assembly Mechanisms

Anchor the KMN Spindle Checkpoint Platform at Human Mitotic Kinetochores”,

, 22, 1616-1627, (2014).

The Journal of Cell Biology

47338. Laura A. Diaz-Martinez, Wei Tian, Bing Li, Ross Warrington, Luying Jia, Chad A. Brautigam, Xuelian Luo and HONGTAO YU, Grant I-1441,

(The University of Texas Southwestern Medical Center), “The Cdc20-Binding Phe Box of the Spindle Checkpoint Protein BubR1 Maintains the

Mitotic Checkpoint Complex During Mitosis”,

, 208, 181-196, (2015).


47339. Zhejian Ji, Haishan Gao and HONGTAO YU, Grant I-1441, (The University of Texas Southwestern Medical Center), “Kinetochore Attachment

Sensed by Competitive Mps1 and Microtubule Binding to Ndc80C”,

, 290, 2431-2443, (2015).

Science

47340. S. Shin, L. Wolgamott, J. Tcherkezian, S. Vallabhapurapu, YONGHAO YU, Grant I-1800, (The University of Texas Southwestern Medical

Center), P. P. Roux and S.-O. Yoon, “Glycogen Synthase Kinase-3β Positively Regulates Protein Systhesis and Cell Proliferation through the

Regulation of Translation Initiation Factor 4E-Binding Protein 1”,

, 348, 1260-1264, (2015).

Oncogene

47341. Zhiqiang Wang, Shimeng Liu, Miyo Kakizaki, Yuuki Hirose, Yukiko Ishikawa, Hiromase Funato, Masashi Yanagisawa, YONGHAO YU, Grant

I-1800, (The University of Texas Southwestern Medical Center) and Qinghua Liu, “Orexin/Hypocretin Activates mTOR Complex 1 (mTORC1) via

an Erk/Akt-Independent and Calcium-Stimulated Lysosome v-ATPase Pathway”,

, 33, 1690-1699, (2014).


47342. Nan Li, Yajie Zhang, Xin Han, Ke Liang, Jiadong Wang, Lin Feng, Wenqi Wang, Zhou Songyang, Chunru Lin, Liuqing Yang, YONGHAO YU,

Grant I-1800, (The University of Texas Southwestern Medical Center) and Junjie Chen, “Poly-ADP Ribosylation of PTEN by Tankyrases

Promotes PTEN Degradation and Tumor Growth”,

, 289, 31950-31959, (2014).


47343. C. Zhang, D. Sun, C.-X. Sheng, Y. X. Zhai, K. Mielczarek, ANVAR A. ZAKHIDOV, Grant AT-1617, (The University of Texas at Dallas) and Z.

V. Vardeny, “Magnetic Field Effects in Hybrid Perovskite Devices”,

, 29, 157-170, (2015).

Nature Physics, 11, 428-435, (2015).

200

47344. ChuanXiang Sheng, Chuang Zhang, Yaxin Zhai, Kamil Mielczarek, Weiwei Wang, Wanli Ma, ANVAR A. ZAKHIDOV, Grant AT-1617, (The

University of Texas at Dallas) and Z. Valy Vardeny, “Exciton Versus Free Carrier Photogeneration in Organometal Trihalide Perovskites Probed by

Broadband Ultrafast Polarization Memory Dynamics”, Physical Review Letters

47345. Kamil Mielczarek and ANVAR A. ZAKHIDOV, Grant AT-1617, (The University of Texas at Dallas), “Perovskite Based Hybrid Solar Cells with

Transparent Carbon Nanotube Electrodes”,

, 114, 116601(1-5). (2015).

Materials Research Society Symposium Proceedings

47346. Brian L. Brown, Patricia Martinez, ANVAR A. ZAKHIDOV, Grant AT-1617, (The University of Texas at Dallas), Eric A. Shaner and Mark Lee,

“Microwave Conductance Properties of Aligned Multiwall Carbon Nanotube Textile Sheets”,

, DOI: 10.1557/opl.2014.725, (2014).


47347. Yi Yang, Kamil Mielczarek, ANVAR A. ZAKHIDOV, Grant AT-1617, (The University of Texas at Dallas) and Walter Hu, “Efficient Low

Bandgap Polymer Solar Cell with Ordered Heterojunction Defined by Nanoimprint Lithography”,

, 118, 014308(1-9),

(2015).


47348. Jorge Oliva, Alexios Papadimitratos, Elder de la Rosa and ANVAR A. ZAKHIDOV, Grant AT-1617, (The University of Texas at Dallas), “Semi-

Transparent Polymer Light Emitting Diodes with Multiwall Carbon Nanotubes as Cathodes”,

, 6, 19282-

19287, (2014).

Physica Status Solidi A

47349. Alexander B. Cook, Jonathan D. Yuen, Joseph W. Micheli, Albert G. Nasibulin and ANVAR A. ZAKHIDOV, Grant AT-1617, (The University

of Texas at Dallas), “Ambient Method for the Production of an Ionically Gated Carbon Nanotube Common Cathode in Tandem Organic Solar

Cells”,

, 12, 2828-2832, (2014).

Journal of Visualized Experiments

47350. Xunlei Kang, Zhigang Lu, Changhao Cui, Mi Deng, Yuqi Fan, Baijun Dong, Xin Han, Fuchun Xie, Jeffrey W. Tyner, John E. Coligan, Robert H.

Collins, Xiangshu Xiao, M. James You and CHENGCHENG ZHANG, Grant I-1834, (The University of Texas Southwestern Medical Center),

“The ITIM-Containing Receptor LAIR1 is Essential for Acute Myeloid Leukaemia Development”,

, 93, e52380(1-7), (2014).

Nature Cell Biology

47351. Wenze Niu, Tong Zang, Derek K. Smith, Tou Yia Vue, Yuhua Zou, Robert Bachoo, Jane E. Johnson and CHUN-LI ZHANG Grant I-1724, (The

University of Texas Southwestern Medical Center), “SOX2 Reprograms Resident Astrocytes into Neural Progenitors in the Adult Brain”,

, 17, 665-677, (2015).

Stem Cell

Reports

47352. Mohammed M. Islam and CHUN-LI ZHANG Grant I-1724, (The University of Texas Southwestern Medical Center), “TLX: A Master Regulator

for Neural Stem Cell Maintenance and Neurogenesis”,

, 4, 780-794, (2015).


47353. Z. Su, T. Zang, M.-L. Liu, L.-L. Wang, W. Niu and CHUN-LI ZHANG Grant I-1724, (The University of Texas Southwestern Medical Center),

“Reprogramming the Fate of Human Glioma Cells to Impede Brain Tumor Development”,

, 1849, 210-216, (2015).

Cell Death and Disease

47354. RENYI ZHANG, Grant A-1417, (Texas A&M University), Gehui Wang, Song Guo, Misti L. Zamora, Qi Ying, Yun Lin, Weigang Wang, Min

Hu and Yuan Wang, “Formation of Urban Fine Particulate Matter”,

, 5, e1463(1-12), (2014).

Chemical Reviews

47355. Mario E. Gomez, Yun Lin, Song Guo and RENYI ZHANG, Grant A-1417, (Texas A&M University), “Heterogeneous Chemistry of Glyoxal on

Acidic Solutions. An Oligomerization Pathway for Secondary Organic Aerosol Formation”,

, 115, 3803-3855, (2015).


47356. Avi Lavi, Enrico Segre, Mario Gomez-Hernandez, RENYI ZHANG, Grant A-1417, (Texas A&M University) and Yinon Rudich, “Volatility of

Atmospherically Relevant Alkylaminium Carboxylate Salts”,

, 119, 4457-4463,

(2015).


47357. Song Gui, Min Hu, Misti L. Zamora, Jianfei Peng, Dongjie Shang, Jing Zheng, Zhuofei Du, Zhijun Wu, Min Shao, Limin Zeng, Mario J. Molina

and RENYI ZHANG, Grant A-1417, (Texas A&M University), “Elucidating Severe Urban Haze Formation in China”,

, 119, 4336-4346, (2015).

Proceedings of the


47358. Wen Xu, Mario Gomez-Hernandez, Song Guo, Jeremiah Secrest, Wilmarie Marrero-Ortiz, Annie L. Zhang and RENYI ZHANG, Grant A-1417,

(Texas A&M University), “Acid-Catalyzed Reactions of Epoxides for Atmospheric Nanoparticle Growth”,

, 111, 17373-17378, (2014).


Society

47359. Wen Xu, Song Guo, Mario Gomez-Hernandez, Misti L. Zamora, Jeremiah Secrest, Wilmarie Marrero-Ortiz, Annie L. Zhang, Don R. Collins and

RENYI ZHANG, Grant A-1417, (Texas A&M University), “Cloud Forming Potential of Oligomers Relevant to Secondary Organic Aerosols”,

, 136, 15477-15480, (2014).

Geophysical Research Letters

47360. J. P. Pinto, J. Dibb, B. H. Lee, B. Rappenglück, E. C. Wood, M. Levy, RENYI ZHANG, Grant A-1417, (Texas A&M University), B. Lefer, X.-R.

Ren, J. Stutz, C. Tsai, L. Ackermann, J. Golovko, S. C. Herndon, M. Oakes, Q.-Y. Meng, J. W. Munger, M. Zahniser and J. Zheng,

“Intercomparison of Field Measurements of Nitrous Acid (HONO) During the SHARP Campaign”,

, 41, 6538-6545, (2014).

Journal of Geophysical Research:

Atmospheres, 119, 5583-5601, (2014).

201

47361. Ozlem Kulak, Hua Chen, Brody Holohan, Xiaofeng Wu, Huawei He, Dominika Borek, Zbyszek Otwinowski, Kiyoshi Yamaguchi, Lauren A.

Garofalo, Zhiqiang Ma, Woodring Wright, Chuo Chen, Jerry W. Shay, XUEWU ZHANG, Grant I-1702, (The University of Texas Southwestern

Medical Center) and Lawrence Lum, “Disruption of Wnt/β-Catenin Signaling and Telomeric Shortening Are Inextricable Consequences of

Tankyrase Inhibition in Human Cells”, Molecular and Cellular Biology

47362. Heath G. Pascoe, Yuxiao Wang and XUEWU ZHANG, Grant I-1702, (The University of Texas Southwestern Medical Center), “Structural

Mechanisms of Plexin Signaling”,

, 35, 2425-2435, (2015).

Progress in Biophysics and Molecular Biology

47363. S. D. Yogesha, Joshua E. Mayfield and YAN JESSIE ZHANG, Grant F-1778, (The University of Texas at Austin), “Cross-Talk of

Phosphorylation and Prolyl Isomerization of the C-Terminal Domain of RNA Polymerase II”,

, 118, 161-168, (2015).

Molecules

47364. Swapna Konda, Qun-Sheng Guo, Manabu Abe, Huicai Huang, Hadi Arman and JOHN C.-G. ZHAO, Grant AX-1593, (The University of Texas

at San Antonio), “Organocatalyzed Asymmetric Aldol Reactions of Ketones and β,γ-Unsaturated α-Ketoesters and Phenylglyoxal Hydrates”,

, 19, 1481-1511, (2015).

The


47365. Jie Guang, Ariel J. Larson and JOHN C.-G. ZHAO, Grant AX-1593, (The University of Texas at San Antonio), “Stereoselective Mannich

Reaction of S-Phenyl Thioesters Catalyzed by Bifunctional Organocatalysts”,

, 80, 806-815, (2015).

Advanced Synthesis and Catalysis

47366. Peng Li, Sridhar Regati, Hui-Cai Huang, Hadi D. Arman, Bang-Lin Chen and JOHN C.-G. ZHAO, Grant AX-1593, (The University of Texas at

San Antonio), “A Sulfonate-Based Cu(I) Metal-Organic Framework as a Highly Efficient and Reusable Catalyst for the Synthesis of

Propargylamines Under Solvent-Free Conditions”,

, 357, 523-529, (2015).

Chinese Chemical Letters

47367. Peng Li, Sridhar Regati, Huicai Huang, Hadi D. Arman, JOHN C.-G. ZHAO, Grant AX-1593, (The University of Texas at San Antonio) and

Banglin Chen, “A Metal−Organic Framework as a Highly Efficient and Reusable Catalys t for the Solvent-Free 1,3-Dipolar Cycloaddition of

Organic Azides to Alkynes”,

, 26, 6-10, (2015).


47368. Swapna Konda and JOHN C.-G. ZHAO, Grant AX-1593, (The University of Texas at San Antonio), “High Enantioselective Michael Addition of

Malonates to β, γ-Unsaturated α-Ketoesters Catalyzed by Bifunctional Thioureas”,

, 2, 42-46, (2015).

Tetrahedron Letters

47369. T. Balciunas, C. Fourcade-Dutin, G. Fan, T. Witting, A. A. Voronin, ALEKSEI M. ZHELTIKOV, Grant A-1801, (Texas A&M University), F.

Gerome, G. G. Paulus, A. Baltuska and F. Benabid, “A Strong-Field Driver in the Single-Cycle Regime Based on Self-Compression in a Kagome

Fibre”,

, 55, 5216-5218, (2014).


47370. E. E. Serebryannikov and ALEKSEI M. ZHELTIKOV, Grant A-1801, (Texas A&M University), “Quantum and Semiclassical Physics behind

Ultrafast Optical Nonlinearity in the Midinfrared: The Role of Ionization Dynamics within the Field Half Cycle”,

, 6, 6117(1-7), (2015).


47371. P. A. Zhokhov and ALEKSEI M. ZHELTIKOV, Grant A-1801, (Texas A&M University), “Field-Cycle-Resolved Photoionization in Solids”,

, 113,

043901(1-5), (2014).


47372. I. V. Fedotov, L. V. Doronina-Amitonova, A. A. Voronin, A. O. Levchenko, S. A. Zibrov, D. A. Sidorov-Biryukov, A. B. Fedotov, V. L.

Velichansky and ALEKSEI M. ZHELTIKOV, Grant A-1801, (Texas A&M University), “Electron Spin Manipulation and Readout through an

Optical Fiber”,

, 113, 133903(1-5), (2014).

Scientific Reports

47373. A. A. Ivanov, A. A. Voronin, A. A. Lanin, D. A. Sidorov-Biryukov, A. B. Fedotov and ALEKSEI M. ZHELTIKOV, Grant A-1801, (Texas

A&M University), “Pulse-Width-Tunable 0.7 W Mode-Locked Cr: Forsterite Laser”,

, 4, 5362(1-6), (2014).

Optic Letters

47374. A. V. Mitrofanov, A. A. Voronin, D. A. Sidorov-Biryukov, G. Andriukaitis, T. Flöry, A. Pugžlys, A. B. Fedotov, J. M. Mikhailova, V. Ya.

Panchenko, A. Baltuška and ALEKSEI M. ZHELTIKOV, Grant A-1801, (Texas A&M University), “Post-Filament Self-Trapping of Ultrashort

Laser Pulses”,

, 39, 205-208, (2014).

Optics Letters

47375. A. A. Lanin, A. A. Voronin, A. B. Fedotov and ALEKSEI M. ZHELTIKOV, Grant A-1801, (Texas A&M University), “Time-Domain

Spectroscopy in the Mid-Infrared”,

, 39, 4659-4662, (2014).

Scientific Reports

47376. I. V. Fedotov, L. V. Doronina-Amitonova, D. A. Sidorov-Biryukov, N. A. Safronov, S. Blakley, A. O. Levchenko, S. A. Zibrov, A. B. Fedotov, S.

Ya. Kilin, M. O. Scully, V. L. Velichansky and ALEKSEI M. ZHELTIKOV, Grant A-1801, (Texas A&M University), “Fiber-Optic Magnetic-

Field Imaging”,

, 4, 6670(1-8), (2014).

Optics Letters

47377. I. V. Fedotov, L. V. Doronina-Amitonova, D. A. Sidorov-Biryukov, N. A. Safronov, A. O. Levchenko, S. A. Zibrov, S. Blakley, H. Perez, A. V.

Akimov, A. B. Fedotov, P. Hemmer, K. Sakoda, V. L. Velichansky, M. O. Scully and ALEKSEI M. ZHELTIKOV, Grant A-1801, (Texas A&M

University), “Fiber-Optic Magnetometry with Randomly Oriented Spins”,

, 39, 6954-6957, (2014).

Optics Letters

47378. A. A. Lanin, A. A. Voronin, E. A. Stepanov, A. B. Fedotov and ALEKSEI M. ZHELTIKOV, Grant A-1801, (Texas A&M University),

“Frequency-Tunable Sub-Two-Cycle 60-MW-Peak-Power Free-Space Waveforms in the Mid-Infrared”,

, 39, 6755-6758, (2014).

Optics Letters, 39, 6430-6433, (2014),

202

47379. Ludovit Haizer, Ignac Bugar, Evgeny Serebryannikov, Dusan Lorenc, Frantisek Uherek, Eleftherios Goulielmakis and ALEKSEI M.

ZHELTIKOV, Grant A-1801, (Texas A&M University), “Intense Cr:forsterite-Laser-Based Supercontinuum Source”, Optics Letters

47380. A. A. Voronin and ALEKSEI M. ZHELTIKOV, Grant A-1801, (Texas A&M University), “Subcycle Solitonic Breathers”,

, 39, 5562-

5565, (2014).

Physical Review A

47381. E. E. Serebryannikov and ALEKSEI M. ZHELTIKOV, Grant A-1801, (Texas A&M University), “Subcycle Waveform Generation by

Nonrecolliding Tunneling Electron Wave Packets”,

,

90, 043807(1-8), (2014).

Physical Review A

47382. I. V. Fedotov, S. Blakley, E. E. Serebryannikov, N. A. Safronov, V. L. Velichansky, M. O. Scully and ALEKSEI M. ZHELTIKOV, Grant A-

1801, (Texas A&M University), “Fiber-Based Thermometry Using Optically Detected Magnetic Resonance”,

, 90, 043811(1-4), (2014).


47383. A. A. Lanin, A. B. Fedotov and ALEKSEI M. ZHELTIKOV, Grant A-1801, (Texas A&M University), “Ultrabroadband XFROG of Few-Cycle

Mid-Infrared Pulses by Four-Wave Mixing in a Gas”,

, 105,

261109(1-4), (2014).

Journal of the Optic Society of America B

47384. Alexander A. Voronin, Yutaka Nomura, Hideto Shirai, Takao Fuji and ALEKSEI M. ZHELTIKOV, Grant A-1801, (Texas A&M University),

“Half-Cycle Pulses in the Mid-Infrared from a Two-Color Laser-Induced Filament”,

, 31, 1901-1905, (2014).

Applied Physics B

47385. I. V. Fedotov, A. A. Voronin, N. Altangerel, S. Blakley, H. Perez, G. O. Ariunbold and ALEKSEI M. ZHELTIKOV, Grant A-1801, (Texas

A&M University), “All-Fiber Ultralow-Energy Soliton Management at 1.55 μm”,

, 117, 611-619, (2014).

Laser Physics Letters

47386. L. Shu, Y. Li, L. Chen, J. Shi, L. Chai, C. Wang, A. B. Fedotov and ALEKSEI M. ZHELTIKOV, Grant A-1801, (Texas A&M University),

“Quarter-Cycle Engineering of Terahertz Field Waveforms”,

, 11, 125801(1-4), (2014).

Laser Physics Letters

47387. L. V. Doronina-Amitonova, I. V. Fedotov and ALEKSEI M. ZHELTIKOV, Grant A-1801, (Texas A&M University), “Ultrahigh-Contrast

Imaging by Temporally Modulated Stimulated Emission Depletion”,

, 11, 085404(1-6), (2014).

Optics Letters

47388. A. V. Mitrofanov, A. A. Voronin, D. A. Sidorov-Biryukov, A. Pugžlys, E. A. Stepanov, G. Andriukaitis, T. Flöry, S. Ališauskas, A. B. Fedotov, A.

Baltuška and ALEKSEI M. ZHELTIKOV, Grant A-1801, (Texas A&M University), “Mid-Infrared Laser Filaments in the Atmosphere”,

, 40, 725-728, (2015).

Scientific Reports

47389. Yuneng Shen, Tianmin Wu, Bo Jiang, Ganghua Deng, Jiebo Li, Hailong Chen, Xunmin Guo, Chuanqi Ge, Yajing Chen, Jieya Hong, Xueming

Yang, Kaijun Yuan, Wei Zhuang and JUNRONG ZHENG, Grant C-1752, (Rice University), “Comparison Studies on Sub-Nanometer-Sized Ion

Clusters in Aqueous Solutions: Vibrational Energy Transfers, MD Simulations and Neutron Scattering”,

, 5, 8368(1-6), (2015).


47390. Xumin Guo, Hailong Chen, Xiewen Wen and JUNRONG ZHENG, Grant C-1752, (Rice University), “Electron-Phonon Interactions in MoS2

Probed with Ultrafast Two-Dimensional Visible/Far-Infrared Spectroscopy”,

,

DOI: 10.1021/acs.jpcb.5b04530, (2015).


47391. Hailong Chen, Hongtao Bian, Jiebo Li, Xiewen Wen, Qiang Zhang, Wei Zhuang and JUNRONG ZHENG, Grant C-1752, (Rice University),

“Vibrational Energy Transfer: An Angstrom Molecular Ruler in Studies of Ion Pairing and Clustering in Aqueous Solutions”,

, 142, 212447(1-8), (2015).

The Journal of


47392. Hailong Chen, Qiang Zhang, Xunmin Guo, Xiewen Wen, Jiebo Li, Wei Zhuang and JUNRONG ZHENG, Grant C-1752, (Rice University),

“Nonresonant Energy Transfers Independent on the Phonon Densities in Polyatomic Liquids”,

, 119, 4333-4349, (2015).


47393. Xiewen Wen and JUNRONG ZHENG, Grant C-1752, (Rice University), “Broadband THz Reflective Polarization Rotator by Multiple Plasmon

Resonances”,

, 119, 669-680,

(2015).

Optics Express

47394. Rong Liu, Xiaoyong Zhi and QING ZHONG, Grant I-1864, (The University of Texas Southwestern Medical Center), “ATG14 Controls SNARE-

Mediated Autophagosome Fusion with a Lysosome”,

, 22, 28292-28300, (2014).

Autophagy

47395. Jiajie Diao, Rong Liu, Yueguang Rong, Minglei Zhao, Jing Zhang, Ying Lai, Qiangjun Zhou, Livia M. Wilz, Jianxu Li, Sandro Vivona, Richard A.

Pfuetzner, Axel T. Brunger and QING ZHONG, Grant I-1864, (The University of Texas Southwestern Medical Center), “ATG14 Promotes

Membrane Tethering and Fusion of Autophagosomes to Endolysosomes”,

, 11, 847-849, (2015).

Nature

47396. Jinhee Park, Ying-Pin Chen, Zachary Perry, Jian-Rong Li and HONGCAI JOE ZHOU, Grant A-1725, (Texas A&M University), “Preparation of

Core−Shell Coordination Molecular Assemblies via the Enrichment of Structure-Directing “Codes” of Bridging Ligands and Metathesis of Metal

Units”,

, 520, 563-566, (2015).


47397. Ying-Pin Chen, Yangyang Liu, Dahuan Liu, Mathieu Bosch and HONGCAI JOE ZHOU, Grant A-1725, (Texas A&M University), “Direct

Measurement of Adsorbed Gas Redistribution in Metal−Organic Frameworks”,

, 136, 16895-16901, (2014).

Journal of the American Chemical Society, 137, 2919-2930, (2015).

203

47398. Stephen Fordham, Xuan Wang, Mathieu Bosch and HONGCAI JOE ZHOU, Grant A-1725, (Texas A&M University), “Lanthanide Metal-

Organic Frameworks: Syntheses, Properties and Potential Applications”, Structure and Bonding

47399. Tian-Fu Liu, Dawei Feng, Ying-Pin Chen, Lanfang Zou, Mathieu Bosch, Shuai Yuan, Zhangwen Wei, Stephen Fordham, Kecheng Wang and

HONGCAI JOE ZHOU, Grant A-1725, (Texas A&M University), “Topology-Guided Design and Syntheses of Highly Stable Mesoporous

Porphyrinic Zirconium Metal−Organic Frameworks with High Surface Area”,

, 163, 1-27, (2015).


47400. Jihye Park, Dawei Feng and HONGCAI JOE ZHOU, Grant A-1725, (Texas A&M University), “Structure-Assisted Functional Anchor

Implantation in Robust Metal−Organic Frameworks with Ultralarge Pores”,

, 137, 413-419, (2015).


47401. Shuai Yuan, Tian-Fu Liu, Dawei Feng, Jian Tian, Kecheng Wang, Junsheng Qin, Qiang Zhang, Ying-Pin Chen, Mathieu Bosch, Lanfang Zou,

Simon J. Teat, Scott J. Dalgarno and HONGCAI JOE ZHOU, Grant A-1725, (Texas A&M University), “A Single Cyrstalline Porphyrinic

Titanium Metal−Organic Framework”,

, 137, 1663-1672, (2015).

Chemical Science

47402. Shuai Yuan, Weigang Lu, Ying-Pin Chen, Qiang Zhang, Tian-Fu Liu, Dawei Feng, Xuan Wang, Junsheng Qin and HONGCAI JOE ZHOU,

Grant A-1725, (Texas A&M University), “Sequential Linker Installation: Precise Placement of Functional Groups in Multivariate Metal−Organic

Frameworks”,

, 6, 3926-3930, (2015).


47403. Muwei Zhang, Mathieu Bosch and HONGCAI JOE ZHOU, Grant A-1725, (Texas A&M University), “Pore-Controlled Formation of 0D Metal

Complexes in Anionic 3D Metal−Organic Frameworks”,

, 137, 3177-3180, (2015).

CrystEngComm

47404. Muwei Zhang, Zhi-Yuan Gu, Mathieu Bosch, Zachary Perry and HONGCAI JOE ZHOU, Grant A-1725, (Texas A&M University), “Biomimicry

in Metal−Organic Materials”,

, 17, 996-1000, (2015).

Coordination Chemistry Reviews

47405. Lanfang Zou, Dawei Feng, Tian-Fu Liu, Ying-Pin Chen, Stephen Fordham, Shuai Yuan, Jian Tian and HONGCAI JOE ZHOU, Grant A-1725,

(Texas A&M University), “Facile One-Pot Synthesis of Porphyrin Based Porous Polymer Networks (PPNs) as Biomimetic Catalysts”,

, 293-294, 327-356, (2015).

Chemical

Communications

, 51, 4005-4008, (2015).

ENDOWED CHAIRS

47406. Qun Yue, Li Chen, Xiaoling Zhang, Kuan Li, Jingzu Sun, Xingzhong Liu, ZHIQIANG AN, Chair AU-0042, (The University of Texas Health

Science Center at Houston) and Gerald F. Bills, “Evolution of Chemical Diversity in Echinocandin Lipopeptide Antifungal Metabolites”,

Eukaryotic Cell

47407. Qun Yue, Li Chen, Yan Li, Gerald F. Bills, Xinyu Zhang, Meichun Xiang, Shaojie Li, Yongsheng Che, Chengshu Wang, Xuemei Niu,

ZHIQIANG AN, Chair AU-0042, (The University of Texas Health Science Center at Houston) and Xingzhong Liu, “Functional Operons in

Secondary Metabolic Gene Clusters in Glarea lozoyensis (Fungi, Ascomycota, Leotiomycetes)”,

, 14, 698-718, (2015).

mBio

47408. Weixu Meng, Leike Li, Wei Xiong, Xuejun Fan, Hui Deng, Andrew J. Bett, Zhifeng Chen, Aimin Tang, Kara S. Cox, Joseph G. Joyce, Daniel C.

Freed, Elizabeth Thoryk, Tong-Ming Fu, Danilo R. Casimiro, Ningyan Zhang, Kalpit A. Vora and ZHIQIANG AN, Chair AU-0042, (The

University of Texas Health Science Center at Houston), “Efficient Generation of Monoclonal Antibodies from Single Rhesus Macaque Antibody

Secreting Cells”,

, 6, e00703-15, (2015).

mAbs

47409. Yun Shi, Xuejun Fan, Hui Deng, Randall J. Brezski, Michael Rycyzyn, Robert E. Jordan, William R. Strohl, Quanming Zou, Ningyan Zhang and

ZHIQIANG AN, Chair AU-0042, (The University of Texas Health Science Center at Houston), “Trastuzumab Triggers Phagocytic Killing of

High HER2 Cancer Cells In Vitro and In Vivo by Interaction with Fcγ Receptors on Macrophages”,

, 7, 707-718, (2015).

The Journal of Immunology

47410. Xuejun Fan, Randall J. Brezski, Hui Deng, Pooja M. Dhupkar, Yun Shi, Anneliese Gonzalez, Songlin Zhang, Michale Rycyzyn, William R. Strohl,

Robert E. Jordan, Ningyan Zhang and ZHIQIANG AN, Chair AU-0042, (The University of Texas Health Science Center at Houston), “A Novel

Therapeutic Strategy to Rescue the Immune Effector Function of Proteolytically Inactivated Cancer Therapeutic Antibodies”,

, 194, 4379-4386,

(2015).

Molecular Cancer

Therapeutics

47411. Li Chen, Qun Yue, Yan Li, Xuemei Niu, Meichun Xiang, Wenzhao Wang, Gerald F. Bills, Xingzhong Liu and ZHIQIANG AN, Chair AU-0042,

(The University of Texas Health Science Center at Houston), “Engineering of Glarea lozoyensis for Exclusive Production of the Pneumocandin B0

Precursor of the Antifungal Drug Caspofungin Acetate”,

, 14, 681-691, (2015).

Applied and Environmental Microbiology

47412. Kalpana Mujoo, Byung-Kwon Choi, Zhao Huang, Ningyan Zhang and ZHIQIANG AN, Chair AU-0042, (The University of Texas Health Science

Center at Houston), “Regulation of ERBB3 / HER3 Signaling in Cancer”,

, 81, 1550-1558, (2015).

Oncotarget, 5, 10222-10236, (2014).

204

47413. Hyun Hwa Jo, Ramakrishna Edupuganti, Lei You, Kevin N. Dalby and ERIC V. ANSLN, Chair F-0046, (The University of Texas at Austin),

“Mechanistic Studies on Covalent Assemblies of Metal-Mediated Hemi-Aminal Ethers”, Chemical Science

47414. Helen M. Seifert, Yun-Bao Jiang and ERIC V. ANSLN, Chair F-0046, (The University of Texas at Austin), “Exploitation of the Majority Rules

Effect for the Accurate Measurement of High Enantiomeric Excess Values Using CD Spectroscopy”,

, 6, 158-164, (2015).


47415. Diana Zamora-Olivares, Tamer S. Kaoud, Jiney Jose, Andrew Ellington, Kevin N. Dalby and and ERIC V. ANSLN, Chair F-0046, (The

University of Texas at Austin), “Differential Sensing of MAP Kinases Using SOX-Peptides”,

, 50, 15330-15332,

(2014).


47416. Alona P. Umali, Eman Ghanem, Helene Hopfer, Ahmed Hussain, Yu-ting Kao, Lianna G. Zabanal, Brandon J. Wilkins, Courtney Hobza, Duan K.

Quach, Morgan Fredell, Hildegarde Heymann and ERIC V. ANSLN, Chair F-0046, (The University of Texas at Austin), “Grape and Wine

Sensory Attributes Correlate with Pattern-Based Discrimination of Cabernet Sauvignon Wines by a Peptidic Sensor Array”,

, 53,

14064-14068, (2014).

Tetrahedron

47417. Chengdong Xu, Eduardo Costa Pinto and DANIEL W. ARMSTRONG, Chair Y-0026, (The University of Texas at Arlington), “Separation and

Sensitive Determination of Sphingolipids at Low Femtomole Level by Using HPLC-PIESI-MS/MS”,

, 71, 3095-

3099, (2015).

Analyst

47418. Lillian A. Frink, Muhammed A. Khan, Laszlo Kürti, J. RUSSELL FALCK, Mahesh P. Paudyal, Jawahar L. Jat and DANIEL W. ARMSTRONG,

Chair Y-0026, (The University of Texas at Arlington), “Enatiomeric Separations of N−H/N−Me Aziridines Utilizing GC and HPLC”,

, 139, 4169-4175, (2014).

Chromatographia

47419. Daniel A. Spideit, Maressa D. Dolzan, Zachary S. Breitbach, William E. Barber, Gustavo A. Micke and DANIEL W. ARMSTRONG, Chair Y-

0026, (The University of Texas at Arlington), “Superficially Porous Particles vs. Fully Porous Particles for Bonded High Performance Liquid

Chromatographic Chiral Stationary Phases: Isopropyl Cyclofructan 6”,

, 77, 1607-1612, (2014).

Journal of Chromatography A

47420. Maressa D. Dolzan, Daniel A. Spudeit, Zachary S. Breitbach, William E. Barber, Gustavo A. Micke and DANIEL W. ARMSTRONG, Chair Y-

0026, (The University of Texas at Arlington), “Comparison of Superficially Porous and Fully Porous Silica Supports Used for a Cyclofructan 6

Hydrophilic Interaction Liquid Chromatographic Stationary Phase”,

, 1363, 89-95, (2014).


47421. Yun-Cheol Na, Nilusha L.T. Padivitage, Milan K. Dissanayake and DANIEL W. ARMSTRONG, Chair Y-0026, (The University of Texas at

Arlington), “Binding Characteristics of Native Cyclofructan 6 and its Derivatives with Metal Ions”,

, 1365, 124-130, (2014).

Supramolecular Chemistry

47422. Ross M. Woods, Darshan C. Patel, Yeeun Lim, Zachary S. Breitbach, Hongyin Gao, Craig Keene, Gongqiang Li, László Kürti, and DANIEL W.

ARMSTRONG, Chair Y-0026, (The University of Texas at Arlington), “Enantiomeric Separation of Biaryl Atropisomers Using Cyclofructan

Based Chiral Stationary Phases”,

, 26, 705-713,

(2014).


47423. Yang Shu, Zachary S. Breitbach, Milan K. Dissanayake, Sirantha Perera, Joseph M. Aslan, Nagham Alatrash, Frederick M. MacDonnell and

DANIEL W. ARMSTRONG, Chair Y-0026, (The University of Texas at Arlington), “Enantiomeric Separations of Ruthenium (II) Polypyridyl

Complexes Using HPLC with Cyclofructan Chiral Stationary Phases”,

, 1357, 172-181, (2014).

Chirality

47424. Yang Shu, John C. Lang, Zachary S. Breitbach, Haixiao Qiu, Jonathan P. Smuts, Mayumi Kiyono-Shimobe, Mari Yasuda and DANIEL W.

ARMSTRONG, Chair Y-0026, (The University of Texas at Arlington), “Separation of Therapeutic Peptides with Cyclofructan and Glycopeptide

Based Columns in Hydrophilic Interaction Liquid Chromatography”,

, 27, 64-70, (2015).


47425. Minako Oshima, K. Roger Aoki and M. ZOUHAIR ATASSI, Chair Q-0007, (Baylor College of Medicine), “Regions Recognized on the Light

Chain of Botulinum Neurotoxin Type A by T Lymphocytes of SJL and BALB/c Mice Primed with Inactivated Toxin”,

, 1390, 50-61, (2015).

Immunobiology

47426. B. Vijayalakshmi Ayyar, K. Roger Aoki and M. ZOUHAIR ATASSI, Chair Q-0007, (Baylor College of Medicine), “The C-Terminal Heavy-

Chain Domain of Botulinum Neurotoxin A Is Not the Only Site That Binds Neurons, as the N-Terminal Heavy-Chain Domain Also Plays a Very

Active Role in Toxin-Cell Binding and Interactions”,

, 219, 950-

957, (2014).

Infection and Immunity

47427. M. ZOUHAIR ATASSI, Chair Q-0007, (Baylor College of Medicine), “Molecular Basis of Immunogenicity to Botulinum Neurotoxins”,

, 83, 1465-1476, (2015).

Toxicon

47428. Ratna Ghosh, Marília K.F. de Campos, Jin Huang, Seong K. Huh, Adam Orlowski, Yuan Yang, Ashutosh Tripathi, Aaron Nile, Hsin-Chieh Lee,

Marek Dynowski, Helen Schäfer, Tomasz Róg, Marta G. Lete, Hasna Ahyayauch, Alicia Alonso, Ilpo Vattulainen, Tatyana I. Igumenova, Gabriel

Schaaf and VYTAS A. BANKAITIS, Chair BE-0017, (Texas A&M University Health Science Center), Sec14-Nodulin Proteins and the

, 93, S4-S5, (2015).

205

Patterning of Phosphoinositide Landmarks for Developmental Control of Membrane Morphogenesis”, Molecular Biology of the Cell

47429. Jiyeon Kim, Jodi L. Connell, Marvin Whiteley and ALLEN J. BARD, Chair F-0021, (The University of Texas at Austin), “Development of a

Versatile in Vitro Platform for Studying Biological Systems Using Micro-3D Printing and Scanning Electrochemical Microscopy”,

, 26, 1764-

1781, (2015).

Analytical

Chemistry

47430. Fahe Cao, Jiyeon Kim and ALLEN J. BARD, Chair F-0021, (The University of Texas at Austin), “Detection of the Short-Lived Cation Radical

Intermediate in the Electrochemical Oxidation of N,N-Dimethylaniline by Scanning Electrochemical Microscopy”,

, 86, 12327-12333, (2014).


Chemical Society

47431. Hyun S. Ahn and ALLEN J. BARD, Chair F-0021, (The University of Texas at Austin), “Surface Interrogation of CoPi Water Oxidation Catalyst

by Scanning Electrochemical Microscopy”,

, 136, 18163-18169, (2014).


47432. Byung-Kwon Kim, Jiyeon Kim and ALLEN J. BARD, Chair F-0021, (The University of Texas at Austin), “Electrochemistry of a Single Attoliter

Emulsion Droplet in Collisions”,

, 137, 612-615, (2015).


47433. Netzahualcóyotl Arroyo-Currás and ALLEN J. BARD, Chair F-0021, (The University of Texas at Austin), “Iridium Oxidation as Observed by

Surface Interrogation Scanning Electrochemical Microscopy”,

, 137, 2343-2349, (2015).


47434. Aliaksei Boika and ALLEN J. BARD, Chair F-0021, (The University of Texas at Austin), “Time of First Arrival in Electrochemical Collision

Experiments as a Measure of Ultralow Concentrations of Analytes in Solution”,

, 119, 8147-8154, (2015).


47435. Sung Ki Cho, Fu-Ren F. Fan and ALLEN J. BARD, Chair F-0021, (The University of Texas at Austin), “Electrochemical Vapor Deposition of

Semiconductors from Gas Phase with a Solid Membrane Cell”,

, 87, 4341-4346, (2015).


47436. Christophe Renault, Kyle Marchuk, Hyun S. Ahn, Eric J. Titus, Jiyeon Kim, Katherine A. Willets and ALLEN J. BARD, Chair F-0021, (The

University of Texas at Austin), “Observation of Nanometer-Sized Electro-Active Defects in Insulating Layers by Fluorescence Microscopy and

Electrochemistry”,

, 137, 6638-6642, (2015).


47437. Minshu Du, Lishan Cui, Yi Cao and ALLEN J. BARD, Chair F-0021, (The University of Texas at Austin), “Mechanoelectrochemical Catalysis of

the Effect of Elastic Strain on a Platinum Nanofilm for the ORR Exerted by a Shape Memory Alloy Substrate”,

, 87, 5730-5737, (2015).


Society

47438. Alvin W. Orbaek, Mary M. McHale and ANDREW R. BARRON, Chair C-0002, (Rice University), “Synthesis and Characterization of Silver

Nanoparticles for an Undergraduate Laboratory”,

, 137, 7397-7403, (2015).

Journal of Chemical Education

47439. Eoghan P. Dillon, Enrico Andreoli, Laurie Cullum and ANDREW R. BARRON, Chair C-0002, (Rice University), “Polyethyleneimine

Functionalised Nanocarbons for the Efficient Adsorption of Carbon Dioxide with a Low Temperature of Regeneration”,

, 92, 339-344, (2015).

Journal of Experimental

Nanoscience

47440. Chih-Hung Hsu, Jia-Ren We, Yen-Tien Lu, Dennis J. Flood, ANDREW R. BARRON, Chair C-0002, (Rice University) and Lung-Chien Chen,

“Fabrication and Characteristics of Black Silicon for Solar Cell Applications: An Overview”,

, 10, 746-768, (2015).

Materials Science in Semiconductor Processing

47441. Lauren Morrow, Daivd K. Potter and ANDREW R. BARRON, Chair C-0002, (Rice University), “Detection of Magnetic Nanoparticles Against

Proppant and Shale Reservior Rocks”,

, 25,

2-17, (2014).

Journal of Experimental Nanoscience

47442. Yen-Tien Lu and ANDREW R. BARRON, Chair C-0002, (Rice University), “Anti-Reflection Layers Fabricated by a One-Step Copper-Assisted

Chemical Etching with Inverted Pyramidal Structures Intermediate Between Texturing and Nanopore-Type Black Silicon”,

, DOI: 10.1080/17458080.2014.951412, (2014).

Journal of Meterials

Chemistry A

47443. Enrico Andreoli, Rei Suzuki, Alvin W. Orbaek, Manoop S. Bhutani, Robert H. Hauge, Wade Adams, Jason B. Fleming and ANDREW R.

BARRON, Chair C-0002, (Rice University), “Preparation and Evaluation of Polyethyleneimine-Single Walled Carbon Nanotube Conjugates as

Vectors for Pancreatic Cancer Treatment”,

, 2, 12043-12052, (2014).


47444. Samuel J. Maguire-Boyle and ANDREW R. BARRON, Chair C-0002, (Rice University), “Organic Compounds in Produced Waters from Shale

Gas Wells”,

, 2, 4740-4747, (2014).

Environmental Science: Processes and Impacts

47445. Enrico Andreoli, Eoghan P. Dillon, Laurie Cullum, Lawrence B. Alemany and ANDREW R. BARRON, Chair C-0002, (Rice University),

“Cross-Linking Amine-Rich Compounds into High Performing Selective CO2 Absorbents”,

, 16, 2237-2248, (2014).

Scientific Reports

47446. T. Amanda Strom and ANDREW R. BARRON, Chair C-0002, (Rice University), “Attempts Towards the Buckyball-Amino Acid (Baa)

Acylation of the 5’-Phospho-2’-Deoxyribocytidylribo-Adenosine (pdCpA)Subunit”,

, 4, 7304(1-5), (2014).

The All Results Journals: Nano, 1, 4-9, (2015).

206

47447. Jessica Heimann, Lauren Morrow, Robin E. Anderson and ANDREW R. BARRON, Chair C-0002, (Rice University), “Understanding the

Relative Binding Ability of Hydroxyfullerene to Divalent and Trivalent Metals”, Dalton Transactions

47448. Enrico Andreoli, Laurie Cullum and ANDREW R. BARRON, Chair C-0002, (Rice University), “Carbon Dioxide Absorption by

Polyethylenimine-Functionalized Nanocarbons: A Kinetic Study”,

, 44, 4380-4388, (2015).


47449. Enrico Andreoli and ANDREW R. BARRON, Chair C-0002, (Rice University), “Effect of Spray-Drying and Cryo-Milling on the CO2

Absorption Performance of C60 Cross-Linked Polyethyleneimine”,

, 54, 878-889, (2015).


47450. Shirin Alexander, Lauren Morrow, Alex M. Lord, Charles W. Dunnill and ANDREW R. BARRON, Chair C-0002, (Rice University), “pH-

Responsive Octylamine Coupling Modification of Carboxylated Alumunium Oxide Surfaces”,

, 3, 4323-4329, (2015).


47451. Ali E. Aliev, Nathanael K. Mayo, RAY H. BAUGHMAN, Chair AT-0029, (The University of Texas at Dallas), Dragan Avirovik, Shashank Priya,

Michael R. Zarnetske and John B. Blottman, “Thermoacoustic Excitation of Sonar Projector Plates by Free-Standing Carbon Nanotube Sheets”,

, 3, 10052-10059,

(2015).

Journal of Physics D: Applied Physics

47452. Ali E. Aliev, Nathanael K. Mayo, RAY H. BAUGHMAN, Chair AT-0029, (The University of Texas at Dallas), Dragan Avirovik, Shashank Priya,

Michael R. Zarnetske and John B. Blottman, “Thermal Management of Thermoacoustic Sound Projectors Using a Free-Standing Carbon Nanotube

Aerogel Sheet as a Heat Source”,

, 47, 355302(1-9), (2014).

Nanotechnology

47453. Tae June Kang, Taewoo Kim, Eui Yun Jang, Hyeongwook Im, Xavier Lepro-Chavez, Raquel Ovalle-Robles, Jiyoung Oh, Mikhail E. Kozlov, RAY

H. BAUGHMAN, Chair AT-0029, (The University of Texas at Dallas), Hong H. Lee and Yong Hyup Kim, “Nanotube Aerogel Sheet Flutter for

Actuation, Power Generation and Infrasound Detection”,

, 25, 405704(1-11), (2014).

Scientific Reports

47454. Cheong Hoon Kwon, Kyoung-Yong Chun, Shi Hyeong Kim, Jae-Hyeok Lee, Jae-Ho Kim, Márcio D. Lima, RAY H. BAUGHMAN, Chair AT-

0029, (The University of Texas at Dallas) and Seon Jeong Kim, “Torsional Behaviors of Polymer-Infiltrated Carbon Nanotube Yarn Muscles

Studied with Atomic Force Microscopy”,

, 4, 6105(1-5), (2014).

Nanoscale

47455. Hyeon Jun Sim, Changsoon ChoiChang Lun Lee, Youn Tae Kim, Geoffrey M. Spinks, Marcio D. Lima, RAY H. BAUGHMAN, Chair AT-0029,

(The University of Texas at Dallas) and Seon Jeong Kim, “Flexible, Stretchable and Weavable Piezoelectric Fiber”,

, 7, 2489-2496, (2015).

Advanced Engineering

Materials

47456. Cheong Hoon Kwon, Jae Ah Lee, Young-Bong Choi, Hyug-Han Kim, Geoffrey M. Spinks, Márcio D. Lima, RAY H. BAUGHMAN, Chair AT-

0029, (The University of Texas at Dallas) and Seon Jeong Kim, “Stability of Carbon Nanotube Yarn Biofuel Cell in Human Body Fluid”,

, DOI: 10.1002/adem.201500018, (2015).

Journal of

Power Sources

47457. Changsoon Choi, Shi Hyeong Kim, Hyeon Jun Sim, Jae Ah Lee, A. Young Choi, Youn Tae Kim, Xavier Lepró, Geoffrey M. Spinks, RAY H.

BAUGHMAN, Chair AT-0029, (The University of Texas at Dallas) and Seon Jeong Kim, “Stretchable, Weavable Coiled Carbon

Nanotube/MnO2/Polymer Fiber Solid-State Supercapacitors”,

, 286, 103-108, (2015).

Scientific Reports

47458. Jae Ah Lee, RAY H. BAUGHMAN, Chair AT-0029, (The University of Texas at Dallas) and Seon Jeong Kim, “High Performance

Electrochemical and Electrothermal Artificial Muscles from Twist-Spun Carbon Nanotube Yarn”,

, 5, 9387(1-6), (2015).

Nano Convergence

47459. Márcio Dias Lima, Mohammad W. Hussain, Geoffrey M. Spinks, Sina Naficy, Daniela Hagenasr, Julia S. Bykova, Derrick Tolly and RAY H.

BAUGHMAN, Chair AT-0029, (The University of Texas at Dallas), “Efficient, Absorption-Powered Artificial Muscles Based on Carbon

Nanotube Hybrid Yarns”,

, DOI: 10.1186/s40580-014-

0036-0, (2015).

Small

47460. Ali E. Aliev, Nathanael K. Mayo, Monica Jung de Andrade, Raquel O. Robles, Shaoli Fang, RAY H. BAUGHMAN, Chair AT-0029, (The

University of Texas at Dallas), Mei Zhang, Yongsheng Chen, Jae Ah Lee and Seon Jeong Kim, “Alternative Nanostructures for Thermophones”,

, 11, 3113-3118, (2015).

ACS Nano

47461. Z. F. Liu, S. Fang, F. A. Moura, J. N. Ding, N. Jiang, J. Di, M. Zhang, X. Lepró, D. S. Galvão, C. S. Haines, N. Y. Yuan, S. G. Yin, D. W. Lee, R.

Wang, H. Y. Wang, W. Lv, C. Dong, R. C. Zhang, M. J. Chen, Q. Yin, Y. T. Chong, R. Zhang, X. Wang, M. D. Lima, R. Ovalle-Robles, D. Qian,

H. Lu and RAY H. BAUGHMAN, Chair AT-0029, (The University of Texas at Dallas), “Hierarchically Buckled Sheath-Core Fibers for

Superelastic Electronics, Sensors and Muscles”,

, 9, 4743-4756, (2015).

Science

47462. Michael K. Fenwick, Angad P. Mehta, Yang Zhang, Sameh H. Abdelwahed, TADHG P. BEGLEY, Chair A-0034, (Texas A&M University) and

Steven E. Ealick, “Non-Canonical Active Site Architecture of the Radical SAM Thiamin Pyrimidine Synthase”,

, 349, 400-404, (2015).

Nature Communications, 6,

6480(1-11), (2015).

207

47463. Angad P. Mehta, Sameh H. Abdelwahed, Nilkamal Mahanta, Dmytro Fedoseyenko, Benjamin Philmus, Lisa E. Cooper, Yuquan Liu, Isita Jhulki,

Steven E. Ealick and TADHG P. BEGLEY, Chair A-0034, (Texas A&M University), “Radical S-Adenosylmethionine (SAM) Enzymes in

Cofactor Biosynthesis: A Treasure Trove of Complex Organic Radical Rearrangement Reactions”, The Journal of Biological Chemistry

47464. Benjamin Philmus, Laure Decamps, Olivier Berteau and TADHG P. BEGLEY, Chair A-0034, (Texas A&M University), “Biosynthetic

Versatility and Coordinated Action of 5’-Deoxyadenosyl Radicals in Deazaflavin Biosynthesis”,

, 290,

3980-3986, (2015).


47465. Bo Chen, David A. Hrovat, Robert West, Shihu H.M. Deng, Xue-Bin Wang and WESTON THATCHER BORDEN, Chair B-0027, (University

of North Texas), “The Negative Ion Photoelectron Spectrum of Cyclopropane-1,2,3-Trione Radical Anion, (CO)3 ●‾ − A Joint Experimental and

Computational Study”,

, 137,

5406-5413, (2015).


47466. Bo Chen, Mark E. Scott, Bruce A. Adams, David A. Hrovat, WESTON THATCHER BORDEN, Chair B-0027, (University of North Texas) and

Mark Lautens, “Computational and 13C Investigations of the Diazadienes and Oxazadienes Formed via the Rearrangement of Methylenecyclopropyl

Hydrazones and Oximes”,

, 136, 12345-12354, (2014).

Organic Letters

47467. David A. Hrovat, Gao-Lei Hou, Xue-Bin Wang and WESTON THATCHER BORDEN, Chair B-0027, (University of North Texas), “Negative

Ion Photoelectron Spectroscopy Confirms the Prediction that 1,2,4,5-Tetraoxatetramethylenebenzene Has a Singlet Ground State”,

, 16, 3930-3933, (2014).

Journal of the


47468. Nataliya V. Glinyanaya, Vagiz Sh. Saberov, Nikolai I. Korotkikh, ALAN H. COWLEY, Chair F-0003, (The University of Texas at Austin),

Rachel R. Butorac, Daniel A. Evans, Tatyana M. Pekhtereva, Anatolii F. Popov and Oles P. Shvaika, “Syntheses of Sterically Shielded Stable

Carbenes of the 1,2,4-Triazole Series and Their Corresponding Palladium Complexes: Efficient Catalysts for Chloroarene Hydrodechlorination”,

, 137, 9094-9099, (2015).

Dalton Transactions

47469. Vagiz Sh. Saberov, Daniel A. Evans, Nikolai I. Korotkikh, ALAN H. COWLEY, Chair F-0003, (The University of Texas at Austin), Tatyana M.

Pekhtereva, Anatolii F. Popov and Oles P. Shvaika, “Exceptionally Efficient Catalytic Hydrodechlorination of Persistent Organic Pollutants:

Application of New Sterically Shielded Palladium Carbene Complexes”,

, 43, 16227-16237, (2014).

Dalton Transactions

47470. Daniel A. Evans, Lucia Myongwon Lee, Ignacio Vargas-Baca and ALAN H. COWLEY, Chair F-0003, (The University of Texas at Austin),

“Aggregation-Induced Emission of Bis(imino)acenaphthene Zinc Complexes: Photophysical Tuning via Methylation of the Flanking Aryl

Substituents”,

, 43, 18117-18122, (2014).

Organometallics

47471. Owen M. Williams, ALAN H. COWLEY, Chair F-0003, (The University of Texas at Austin) and Michael J. Rose, “Structural and Electronic

Characterization of Multi-Electron Reduced Naphthalene (BIAN) Cobaloximes”,

, 34, 2422-2428, (2015).

Dalton Transactions

47472. Daniel A. Evans, Lucia Myongwon Lee, Ignacio Vargas-Baca and ALAN H. COWLEY, Chair F-0003, (The University of Texas at Austin),

“Photophysical Tuning of the Aggregation-Induced Emission of a Series of Para-Substituted Aryl Bis(imino)acenaphthene Zinc Complexes”,

, 44, 13017-13029, (2015).

Dalton Transactions

47473. Christophe Renault, Karen Scida, Kyle N. Knust, Stephen E. Fosdick and RICHARD M. CROOKS, Chair F-0032, (The University of Texas at

Austin), “Paper-Based Bipolar Electrochemistry”,

, 44, 11984-11996, (2015).

Journal of Electrochemical Science and Technology

47474. Rachel M. Anderson, David F. Yancey, James A. Loussaert and RICHARD M. CROOKS, Chair F-0032, (The University of Texas at Austin),

“Multistep Galvanic Exchange Synthesis Yielding Fully Reduced Pt Dendrimer-Encapsulated Nanoparticles”,

, 4, 146-152, (2013).

Langmuir

47475. Long Luo, Xiang Li and RICHARD M. CROOKS, Chair F-0032, (The University of Texas at Austin), “Low-Voltage Origami-Paper-Based

Electrophoretic Device for Rapid Protein Separation”,

, 30, 15009-15015, (2014).


47476. James A. Loussaert, Stephen E. Fosdick and RICHARD M. CROOKS, Chair F-0032, (The University of Texas at Austin), “Electrochemical

Properties of Metal-Oxide-Coated Carbon Electrodes Prepared by Atomic Layer Deposition”,

, 86, 12390-12397, (2014).

Langmuir

47477. Timothy M. Alligrant, Morgan J. Anderson, Radhika Dasari, Keith J. Stevenson and RICHARD M. CROOKS, Chair F-0032, (The University of

Texas at Austin), “Single Nanoparticle Collisions at Microfluidic Microband Electrodes: The Effect of Electrode Material and Mass Transfer”,

, 30, 13707-13715, (2014).

Langmuir

47478. Morgan J. Anderson and RICHARD M. CROOKS, Chair F-0032, (The University of Texas at Austin), “High-Efficiency Generation-Collection

Microelectrochemical Platform for Interrogating Electroactive Thin Films”,

, 30, 13462-13469, (2014).


47479. Alma D. Castañeda, Timothy M. Alligrant, James A. Loussaert and RICHARD M. CROOKS, Chair F-0032, (The University of Texas at Austin),

“Electrocatalytic Amplification of Nanoparticle Collisions at Electrodes Modified with Polyelectrolyte Multilayer Films”,

, 86, 9962-9969, (2014).

Langmiur, 31, 876-885,

(2015).

208

47480. Samuel T. Chill, Rachel M. Anderson, David F. Yancey, Anatoly I. Frenkel, RICHARD M. CROOKS, Chair F-0032, (The University of Texas at

Austin) and Graeme Henkelman, “Probing the Limits of Conventional Extended X-Ray Absorption Fine Structure Analysis Using Thiolated Gold

Nanoparticles”, ACS Nano

47481. Rachel M. Anderson, David F. Yancey, Liang Zhang, Samuel T. Chill, Graeme Henkelman and RICHARD M. CROOKS, Chair F-0032, (The

University of Texas at Austin), “A Theoretical and Experimental Approach for Correlating Nanoparticle Structure and Electrocatalytic Activity”,

, 9, 4036-4042, (2015).


47482. OLAFS DAUGULIS, Chair E-0044, (University of Houston), James Roane and Ly Dieu Tran, “Bidentate, Monoanionic Auxiliary-Directed

Functionalization of Carbon−Hydrogen Bonds”,

, 48, 1351-1357, (2015).


47483. Liene Girgorjeva and OLAFS DAUGULIS, Chair E-0044, (University of Houston), “Cobalt-Promoted Dimerization of Aminoquinoline

Benzamides”,

, 48, 1053-1064, (2015).

Organic Letters

47484. Danny Arteaga, Robert Cotta, Alejandro Ortiz, Braulio Insuasty, Nazario Martin and LUIS ECHEGOYEN, Chair AH-0033, (The University of

Texas at El Paso), “Zn(II)-porphyrin Dyes with Several Electron Acceptor Groups Linked by Vinyl-Fluorene or Vinyl-Thiophene Spacers for Dye-

Sensitized Solar Cells”,

, 17, 1204-1207, (2015).

Dyes and Pigments

47485. Agustín Molina-Ontoria, Danisha M. Rivera-Nazario, Alexis Tigreros, Alejandro Ortiz, José E. Nuñez, Braulio Insuasty, Daniela Lueders, Silke

Wolfrum, Dirk M. Guldi and LUIS ECHEGOYEN, Chair AH-0033, (The University of Texas at El Paso), “Geometric Influence on

Intramolecular Photoinduced Electron Transfer in Platinum(II) Acetylide-Linked Donor-Acceptor Assemblies”,

, 112, 127-137, (2015).


47486. Juergen Bartelmess, Elisa De Luca, Angelo Signorelli, Michele Baldrighi, Michele Becce, Rosaria Brescia, Valentina Nardone, Emilio Parisini,

LUIS ECHEGOYEN, Chair AH-0033, (The University of Texas at El Paso), Pier Paolo Pompa and Silvia Giordani, “Boron Dipyrromethene,

(BODIPY) Functionalized Carbon Nano-Onions for High Resolution Cellular Imaging”,

,

20, 11111-11119, (2014).

Nanoscale

47487. Silvia Giordani, Juergen Bartelmess, Marco Frasconi, Ilaria Biondi, Shane Cheung, Marco Grossi, Dan Wu, LUIS ECHEGOYEN, Chair AH-

0033, (The University of Texas at El Paso) and Donal F. O’Shea, “NIR Fluorescence Labelled Carbon Nano-Onions: Synthesis, Analysis and

Cellular Imaging”,

, 6, 13761-13769, (2014).


47488. Alexey A. Popov, Anastisia D. Pykhova, Ilya N. Ioffe, Fang-Fang Li and LUIS ECHEGOYEN, Chair AH-0033, (The University of Texas at El

Paso), “Anion Radicals of Isomeric [5,6] and [6,6] Benzoadducts of Sc3N@C80: Remarkable Differences in Endohedral Cluster Spin Density and

Dynamics”,

, 2, 7459-7463, (2014).


47489. Olena Mykhailiv, Monika Imierska, Martyna Petelczyc, LUIS ECHEGOYEN, Chair AH-0033, (The University of Texas at El Paso) and Marta

E. Plonska-Brzezinska, “Chemical Versus Electrochemical Synthesis of Carbon Nano-Onion/Polypyrrole Composites for Supercapacitor

Electrodes”,

, 136, 13436-13441, (2014).


47490. Ewelina Wajs, Agustín Molina-Ontoria, Thorbjørn Terndrup Nielsen, LUIS ECHEGOYEN, Chair AH-0033, (The University of Texas at El

Paso) and Alex Fragoso, “Supramolecular Solubilization of Cyclodextrin-Modified Carbon Nano-Onions by Host−Guest Interactions”,

, 21, 5783-5793, (2015).

Langmuir

47491. Venkata S. Pavan K. Neti, Jun Wang, Shuguang Deng and LUIS ECHEGOYEN, Chair AH-0033, (The University of Texas at El Paso),

“Selective CO2 Adsorption in a Porphyrin Polymer with Benzimidazole Linkages”,

,

31, 535-541, (2015).

RSC Advances

47492. Chia-Hsiang Chen, Amineh Aghabali, Catalina Suarez, Marilyn M. Olmstead, Alan L. Balch and LUIS ECHEGOYEN, Chair AH-0033, (The

University of Texas at El Paso), “Synthesis and Characterization of Bis-Triruthenium Cluster Derivatives of an All Equatorial [60]fullerene

Tetramalonate”,

, 5. 10960-10963, (2015).


47493. Venkata S. Pavan K. Neti, Jun Wang, Shuguang Deng and LUIS ECHEGOYEN, Chair AH-0033, (The University of Texas at El Paso),

“Synthesis of a Polyimide Porous Porphyrin Polymer for Selective CO2 Capture”,

, 51, 6489-6492, (2015).

Journal of Chemistry

47494. Maira R. Cerón, Marta Izquierdo, Yunhong Pi, Sandra L. Atehortúa and LUIS ECHEGOYEN, Chair AH-0033, (The University of Texas at El

Paso), “Tether-Directed Bisfunctionalization Reactions of C60 and C70”,

, 2015, 281616(1-8), (2015),


47495. Venkata S. Pavan K. Neti, Jun Wang, Shuguang Deng and LUIS ECHEGOYEN, Chair AH-0033, (The University of Texas at El Paso), “High

and Selective CO2 Adsorption by a Phthalocyanine Nanoporous Polymer”,

, 21, 7881-7885, (2015).


47496. Agustin Molina-Ontoria, Maria Gallego, LUIS ECHEGOYEN, Chair AH-0033, (The University of Texas at El Paso), Emilio M. Pérez and

Nazario Martin, “Organic Solar Cells Based on Bowl-Shaped Small-Molecules”,

, 3, 10284-10288, (2015).

RCS Advances, 5, 31541-31546, (2015).

209

47497. Jorge H. Capdevila, Nataliya Pidkovka, Shaojun Mei, Yan Gong, J. RUSSELL FALCK, Chair I-0011, (The University of Texas Southwestern

Medical Center), John D. Imig, Raymond C. Harris and Wenhui Wang, “The Cyp2c44 Epoxygenase Regulates Epithelial Sodium Channel Activity

and the Blood Pressure Responses to Increased Dietary Salt”, The Journal of Biological Chemistry

47498. Pallabi Sarkar, Ivan Zaja, Martin Bienengraeber, Kevin R. Rarick, Maia Terashvili, Scott Canfield, J. RUSSELL FALCK, Chair I-0011, (The

University of Texas Southwestern Medical Center) and David R. Harder, “Epoxyeicosatrienoic Acids Pretreatment Improves Amyloid β-Induced

Mitochondrial Dysfunction in Cultured Rat Hippocampal Astrocytes”,

, 289, 4377-4386, (2014).

American Journal of Physiology, Heart and Circulatory Physiology

47499. Rui Wang and J. RUSSELL FALCK, Chair I-0011, (The University of Texas Southwestern Medical Center), “Ruthenium Catalyzed Oxidative

Annulation with Alkynes via Cascade C−H/N−H Bond Functionalizations”,

, 306,

H475-H484, (2014).


47500. Rui Wang and J. RUSSELL FALCK, Chair I-0011, (The University of Texas Southwestern Medical Center), “Transition Metals Catalyzed

Element-Cyano Bonds Activations”,

, 759, 33-36, (2014).

Catalysis Reviews: Science and Engineering

47501. Yindi Ding, Timo Frömel, Rüdiger Popp, J. RUSSELL FALCK, Chair I-0011, (The University of Texas Southwestern Medical Center), Wolf-

Hagen Schunck and Ingrid Fleming, “The Biological Actions of 11,12-Epoxyeicosatrienoic Acid in Endothelial Cells Are Specific to the R/S-

Enantiomer and Require the Gs Protein”,

, 56, 288-331, (2014).

The Journal of Pharmacology and Experimental Therapeutics

47502. Md. Abdul Hye Khan, Tengis S. Pavlov, Sarah V. Christain, Jan Neckář, Alexander Staruschenko, Kathryn M. Gauthier, Jorge H. Capdevila, J.

RUSSELL FALCK, Chair I-0011, (The University of Texas Southwestern Medical Center), William B. Campbell and John D. Imig,

“Epoxyeicosatrienoic Acid Analogue Lowers Blood Pressure Through Vasodilation and Sodium Channel Inhibition”,

, 350, 14-21, (2014).

Clinical Science

47503. Jennifer Cheng, Matthew L. Edin, Samantha L. Hoopes, Hong Li, J. Alyce Bradbury, Joan P. Graves, Laura M. DeGraff, Fred B. Lih, Victor

Garcia, Jafar Sadik B. Shaik, Kenneth B. Tomer, Gordon P. Flake, J. RUSSELL FALCK, Chair I-0011, (The University of Texas Southwestern

Medical Center), Craig R. Lee, Samuel M. Poloyac, Michal L. Schwartzman and Darryl C. Zeldin, “Vascular Charaterization of Mice with

Endothelial Expression of Cytochrome P450 4F2”,

, 127, 463-

474, (2014).

The FASEB Journal

47504. Chen Zhu and J. RUSSELL FALCK, Chair I-0011, (The University of Texas Southwestern Medical Center), “Transition Metal-Free ipso-

Functionalization of Arylboronic Acids and Derivatives”,

, 28, 2915-2931, (2014).

Advanced Synthesis and Catalysis

47505. J. RUSSELL FALCK, Chair I-0011, (The University of Texas Southwestern Medical Center), Sreenivasulu Reddy Koduru, Seetaram Mohapatra,

Rajkumar Manne, Raju Atcha, Vijaya L. Manthati, Jorge H. Capdevila, Sarah Christian, John D. Imig and William B. Campbell, “14,15-

Epoxyeicosa-5,8,11-trienoic Acid (14,15-EET) Surrogates: Carboxylate Modifications”,

, 356, 2395-2410, (2014).


47506. Jing Li, Charles T. Stier, Praveen N. Chander, Vijay L. Manthati, J. RUSSELL FALCK, Chair I-0011, (The University of Texas Southwestern

Medical Center) and Mairéad A. Carroll, “Pharmacological Manipulation of Arachidonic Acid-Epoxygenase Results in Divergent Effects on Renal

Damage”,

, 57, 6965-6972, (2014).

Frontiers in Pharmacology

47507. Ying Ge, Sydney R. Murphy, Fan Fan, Jan Michael Williams, J. RUSSELL FALCK, Chair I-0011, (The University of Texas Southwestern

Medical Center), Ruisheng Liu and Richard J. Roman, “Role of 20-HETE in the Impaired Myogenic and TGF Responses of the Af-Art of Dahl

Salt-Sensitive Rats”,

, DOI: 10.3389/fphar.2014.00187, (2014).

American Journal of Physiology - Renal Physiology

47508. Abdul Hye Khan, J. RUSSELL FALCK, Chair I-0011, (The University of Texas Southwestern Medical Center), Vijaya L. Manthati, William B.

Campbell and John D. Imig, “Epoxyeicosatrienoic Acid Analog Attenuates Angiotensin II Hypertension and Kidney Injury”,

, 307, F509-F515, (2014).

Frontiers in

Pharmacology

47509. Weibin Zha, Matthew L. Edin, Kimberly C. Vendrov, Robert N. Schuck, Fred B. Lih, Jawahar Lal Jat, J. Alyce Bradbury, Laura M. DeGraff,

Kunjie Hua, Kenneth B. Tomer, J. RUSSELL FALCK, Chair I-0011, (The University of Texas Southwestern Medical Center), Darryl C. Zeldin

and Craig R. Lee, “Functional Characterization of Cytochrome P450-Derived Epoxyeicosatrienoic Acids in Adipogenesis and Obesity”,

, 5, 216(1-7), (2014).

Journal of

Lipid Research

47510. Julia Keller, Alexandra Ellieva, Dengke K. Ma, Jingjuan Ju, Erik Nehk, Anne Konkel, J. RUSSELL FALCK, Chair I-0011, (The University of

Texas Southwestern Medical Center), Wolf-Hagen Schunck and Ralph Menzel, “CYP-13A12 of the Nematode Caenorhabditis elegans is a PUFA-

Epoxygenase Involved in Behavioural Response to Reoxygenation”,

, 55, 2124-2136, (2014).

Biochemistry Journal

47511. Kasem Nithipatikom, Michael P. Endsley, Adam W. Pfeiffer, J. RUSSELL FALCK, Chair I-0011, (The University of Texas Southwestern

Medical Center) and William B. Campbell, “A Novel Activity of Microsomal Epoxide Hydrolase: Metabolism of the Endocannabinoid 2-

Arachidonoylglycerol”,

, 464, 61-71, (2014).

Journal of Lipid Research, 55, 2093-2102, (2014).

210

47512. A. Nihal Sari, Belma Korkmaz, Mehmet Sami Serin, Meltem Kacan, Demet Unsal, C. Kemal Buharalioglu, Seyhan Sahan Firat, Vijay L. Manthati,

J. RUSSELL FALCK, Chair I-0011, (The University of Texas Southwestern Medical Center), Kafait U. Malik and Bahar Tunctan, “Effects of

5,14-HEDGE, a 20-HETE Mimetic, on Lipopolysaccharide-Induced Changes in MyD88/TAK1/IKKβ/IκB-α/NF-κB Pathway and Circulating miR-

150, miR-223 and miR-297 Levels in a Rat Model of Septic Shock”, Inflammation Research

47513. Saroj Ranjan De, Ganesh Kumar, Jawahar L. Jat, Saritha Birudaraju, Biao Lu, Rajkumar Manne, Narender Puli, Adeniyi Michael Adebesin and J.

RUSSELL FALCK, Chair I-0011, (The University of Texas Southwestern Medical Center), “Regio- and Stereoselective Monoepoxidation of

Dienes using Methyltrioxorhenium: Synthesis of Allylic Epoxides”,

, 63, 741-756, (2014).


47514. Victor Samokhvalov, Jelle Vriend, Kristi L. Jamieson, Maria K. Akhnokh, Rajkumar Manne, J. RUSSELL FALCK, Chair I-0011, (The

University of Texas Southwestern Medical Center) and John M. Seubert, “PPARγ Signaling is Required for Mediating EETs Protective Effects in

Neonatal Cardiomyocytes Exposed to LPS”

, 79, 10323-10333, (2014).

Frontiers in Pharmacology

47515. Lillian A. Frink, Muhammad A. Khan, Laszlo Kürti, J. RUSSELL FALCK, Chair I-0011, (The University of Texas Southwestern Medical

Center), Mahesh P. Paudyal, Jawahar L. Jat and Daniel W. Armstrong, “Enantiomeric Separations of N−H/N−Me Aziridines Utilizin g GC and

HPLC”,

, 5, 242(1-10), (2014).

Chromatographia

47516. Jawahar L. Jat, Saroj Ranjan De, Ganesh Kumar, Adeniyi Michael Adebesin, Shyam k. Gandham and J. RUSSELL FALCK, Chair I-0011, (The

University of Texas Southwestern Medical Center), “Regio- and Enantioselective Catalytic Monoepoxidation of Conjugated Dienes: Synthesis of

Chiral Allylic cis-Epoxides”,

, 77, 1607-1612, (2014).

Organic Letters

47517. Mahesha H. Gangadhariah, James M. Luther, Victor Garcia, Paisit Paueksakon, Ming-Zhi Zhang, Simon W. Hayward, Harold D. Love, J.

RUSSELL FALCK, Chair I-0011, (The University of Texas Southwestern Medical Center), Vijaya L. Manthti, John D. Imig, Michal L.

Schwartzman, Roy Zent, Jorge H. Capdevila and Ambra Pozzi, “Hypertension Is a Major Contributor to 20-Hydroxyeicosatetraenoic Acid-

Mediated Kidney Injury in Diabetic Nephropathy”,

, 17, 1058-1061, (2015).

Journal of the American Society of Nephrology

47518. Jian Cao, Peter L. Tsenovoy, Ellen A. Thompson, J. RUSSELL FALCK, Chair I-0011, (The University of Texas Southwestern Medical Center),

Robert Touchon, Komal Sodhi, Rita Rezzani, Joseph I. Shapiro and Nader G. Abraham, “Agonists of Epoxyeicosatrienoic Acids Reduce Infarct

Size and Ameliorate Cardiac Dysfunction via Activation of HO-1 and Wnt1 Canonical Pathway”,

, 26, 597-610, (2015).

Prostaglandins and Other Lipid Mediators

47519. Ruixin Hao, Maria Bondesson, Amar V. Singh, Anne Riu, Catherine W. McCollum, Thomas B. Knudsen, Daniel A. Gorelick and JAN-ÅKE

GUSTAFSSON, Chair E-0004, (University of Houston), “Identification of Estrogen Target Genes during Zebrafish Embryonic Development

through Transcriptomic Analysis”,

, 116-

117, 76-86, (2015).

PLoS One

47520. P. Dey, A. Ström and JAN-ÅKE GUSTAFSSON, Chair E-0004, (University of Houston), “Estrogen Receptor β Upregulates FOXO3a and

Causes Induction of Apoptosis through PUMA in Prostate Cancer”,

, 8, e79020(1-18), (2013).

Oncogene

47521. Xiaoyan Zhang, Jia Liu, Wen Su, Jing Wu, Chunjiong Wang, Xiaomu Kong, JAN-ÅKE GUSTAFSSON, Chair E-0004, (University of Houston),

Jie Ding, Xiaosong Ma and Youfei Guan, “Liver X Receptor Activation Increases Hepatic Fatty Acid Desaturation by the Induction of SCD1

Expression through an LXRα-SREBP1c-Dependent Mechanism”,

, 33, 4213-4225, (2014).

Journal of Diabetes

47522. Anne Katchy, Caroline Pinto, Philip Jonsson, Trang Nguyen-Vu, Marchela Pandelova, Anne Riu, Karl-Werner Schramm, Daniel Samarov, JAN-

ÅKE GUSTAFSSON, Chair E-0004, (University of Houston), Maria Bondesson and Cecilia Williams, “Coexposure to Phytoestrogens and

Bisphenol A Mimics Estrogenic Effects in an Additive Manner”,

, 6, 212-220, (2014).

Toxicological Sciences

47523. Fotis Nikolos, Christoforos Thomas, Gayani Rajapaksa, Igor Bado and JAN-ÅKE GUSTAFSSON, Chair E-0004, (University of Houston), “ERβ

Regulates NSCLC Phenotypes by Controlling Oncogenic RAS Signaling”,

, 138, 21-35, (2014).

Molecular Cancer Research

47524. Wen Su, Yang Wang, Xiao Jia, Wenhan Wu, Linghai Li, Xiaodong Tian, Sha Li, Chunjiong Wang, Huamin Xu, Jiaqi Cao, Qifei Han, Shimeng Xu,

Yong Chen, Yanfeng Zhong, Xiaoyan Zhang, Pingsheng Liu, JAN-ÅKE GUSTAFSSON, Chair E-0004, (University of Houston) and Youfei

Guan, “Comparative Proteomic Study Reveals 17β-HSD13 as a Pathogenic Protein in Nonalcoholic Fatty Liver Disease”,

, 12, 843-854, (2014).

Proceedings of the


47525. Laura A. Velázquez-Villegas, Victor Ortíz, Anders Ström, Nimbe Torres, David A. Engler, Risë Matsunami, David Ordaz-Rosado, Rocío García-

Becerra, Adriana M. López-Barradas, Fernando Larrea, JAN-ÅKE GUSTAFSSON, Chair E-0004, (University of Houston) and Armando R.

Tovar, “Transcriptional Regulation of the Sodium-Coupled Neutral Amino Acid Transporter (SNAT2) by 17β-Estradiol”,

, 111, 11437-11442, (2014).

Proceedings of the


47526. M. Warner and JAN-ÅKE GUSTAFSSON, Chair E-0004, (University of Houston), “Estrogen Receptor β and Liver X Receptor β: Biology and

Therapeutic Potential in CNS Diseases”,

, 111, 11443-11448, (2014).

Molecular Psychiatry, 20, 18-22, (2015).

211

47527. Maria Bondesson, Ruixin Hao, Chin-Yo Lin, Cecilia Williams and JAN-ÅKE GUSTAFSSON, Chair E-0004, (University of Houston), “Estrogen

Receptor Signaling During Vertebrate Development”, Biochimica et Biophysica Acta

47528. Laure Maneix, Per Antonson, Patricia Humire, Sabrian Rochel-Maia, Jessica Castañeda, Yoko Omoto, Hyun-Jin Kim, Margaret Warner and JAN-

ÅKE GUSTAFSSON, Chair E-0004, (University of Houston), “Estrogen Receptor β Exon 3-Deleted Mouse: The Importance of Non-ERE

Pathways in ERβ Signaling”,

, 1849, 142-151, (2015).


47529. Chin-Yo Lin and JAN-ÅKE GUSTAFSSON, Chair E-0004, (University of Houston), “Targeting Liver X Receptors in Cancer Therapeutics”,

, 112, 5135-5140, (2015).

Nature Reviews: Cancer

47530. Hui Li, Adelia J.A. Aquino, David B. Cordes, Fernando Hung-Low, WILLIAM L. HASE, Chair D-0005, (Texas Tech University) and Clemens

Krempner, “A Zwitterionic Carbanion Frustrated by Boranes – Dihydrogen Cleavage with Weak Lewis Acids via an “Inverse” Frustrated Lewis

Pair Approach”,

, 15, 216-224, (2015).


47531. Subha Pratihar, Swapnil C. Kohale, Dhruv G. Bhakta, Julia Laskin and WILLIAM L. HASE, Chair D-0005, (Texas Tech University), “Dynamics

of Energy Transfer and Soft-Landing in Collisions of Protonated Dialanine with Perfluorinated Self-Assembled Monolayer Surfaces”,

, 135, 16066-16069, (2013).

Physical


47532. Jing Xie, Rico Otto, Jochen Mikosch, Jiaxu Zhang, Roland Wester and WILLIAM L. HASE, Chair D-0005, (Texas Tech University),

“Identification of Atomic-Level Mechanisms for Gas-Phase X− + CH3Y SN2 Reactions by Combined Experiments and Simulations”,

, 16, 23769-23778, (2014).

Accounts of

Chemical Research

47533. Rui Sun, Collin J. Davda, Jiaxu Zhang and WILLIAM L. HASE, Chair D-0005, (Texas Tech University), “Comparison of Direct Dynamics

Simulations with Different Electronic Structure Methods. F− + CH3I with MP2 and DFT/B97-1”,

, 47, 2960-2969, (2014).


47534. Amit K. Paul, Swapnil C. Kohale and WILLIAM L. HASE, Chair D-0005, (Texas Tech University), “Bath Model for N2 + C6F6 Gas-Phase

Collisions. Details of the Intermolecular Energy Transfer Dynamics”,

, 17, 2589-

2597, (2015).


47535. Jing Xie, Miranda McClellan, Rui Sun, Swapnil C. Kohale, Niranjan Govind and WILLIAM L. HASE, Chair D-0005, (Texas Tech University),

“Direct Dynamics Simulation of Dissociation of the [CH3—I—OH]− Ion−Molecule Complex”,

, 119, 14683-14691, (2015).


47536. Rui Sun, Giovanni Granucci, Amit K. Paul, Matthew Siebert, Hongliang J. Liang, Grace Cheong, WILLIAM L. HASE, Chair D-0005, (Texas

Tech University) and Maurizio Persico, “Potential Energy Surfaces for the HBr+ + CO2 → Br + HOCO+ Reaction in the HBr+ 2II3/2 and 2II1/2 Spin-

Orbit States”,

, 119, 817-825,

(2015).


47537. Jing Xie, Jiaxu Zhang and WILLIAM L. HASE, Chair D-0005, (Texas Tech University), “Is There Hydrogen Bonding for Gas Phase SN2 Pre-

Reaction Complexes?”,

, 142, 104302(1-10), (2015).


47538. Rui Sun, Jing Xie, Jiaxu Zhang and WILLIAM L. HASE, Chair D-0005, (Texas Tech University), “The F− + CH3I → FCH 3 + I− Entrance

Channel Potential Energy Surface Comparison of Electronic Structure Methods”,

, 378, 14-19, (2015).


47539. Jing Xie, Rico Otto, Roland Wester and WILLIAM L. HASE, Chair D-0005, (Texas Tech University), “Chemical Dynamics Simulations of the

Monohydrated OH−(H2O) + CH3I Reaction. Atomic-Level Mechanisms and Comparison with Experiment”,

, 377, 222-227,

(2015).


47540. Dmitry Rupasov, Tatyana Makarenko and ALLAN J. JACOBSON, Chair E-0024, (University of Houston), “Oxygen Diffusion in Sr3YCo4O10.5:

An Electrical Conduvtivity Relaxation and Thermogravimetric Analysis Approach”,

, 142,

244308(1-17), (2015).

Solid State Ionics

47541. Teng-Hao Chen, Ilya Popov, Watchareeya Kaveevivitchai, Yu-Chun Chuang, Yu-Sheng Chen, Olafs Daugulis, ALLAN J. JACOBSON, Chair E-

0024, (University of Houston) and Ognjen Š. Miljanić, “Thermally Robust and Porous Noncovalent Organic Framework with High Affinity for


, 265, 68-72, (2014).


47542. Xiqu Wang and ALLAN J. JACOBSON, Chair E-0024, (University of Houston), “Structures of Dehydrated Microporous Copper Silicate CuSH-

6Na, an in situ Single Crystal X-Ray Study”,

, 5, 5131(1-8), (2014).

Zeitschrift für Kristallographie – Crystalline Materials

47543. Watchareeya Kaveevivitchai and ALLAN J. JACOBSON, Chair E-0024, (University of Houston), “Exploration of Vanadium

Benzenedicarboxylate as a Cathode for Rechargeable Lithium Batteries”,

, 230, 363-368, (2015).


47544. Watchareeya Kaveevivitchai, Xiqu Wang, Lumei Liu and ALLAN J. JACOBSON, Chair E-0024, (University of Houston), “Two Distinct Redox

Intercalation Reactions of Hydroquinone with Porous Vanadium Benzenedicarboxylate MIL-47”,

, 278, 265-273, (2015).


212

47545. Bing Lv, Yucheng Lan, Xiqu Wang, Qian Zhang, Yongjie Hu, ALLAN J. JACOBSON, Chair E-0024, (University of Houston), David Broido,

Gang Chen, Zhifeng Ren and Ching-Wu Chu, “Experimental Study of the Proposed Super-Thermal-Conductor: BAs”, Applied Physics Letters

47546. Pradeep Samarasekere, Xiqu Wang, Watchareeya Kaveevivitchai and ALLAN J. JACOBSON, Chair E-0024, (University of Houston),

“Reactions of Rare Earth Hydrated Nitrates and Oxides with Formamide: Relevant to Recycling Rare Earth Metals”,

,

106, 074105(1-4). (2015).


47547. Junghwan Do, Jaeun Kang, Yumi Lee, Kang Min Ok and ALLAN J. JACOBSON, Chair E-0024, (University of Houston), “Cooper(II)

Complexes with N-Substituted Aspartic Acids: A New One-Pot Synthesis Method via in situ Michael Addition of Amines to Fumaric Acid”,

,

15, 1119-1128, (2015).


47548. Zhiguang Gao, Chai-An Mao, Ping Pan, Xuiqian Mu and WILLIAM H. KLEIN, Chair G-0010, (The University of Texas M. D. Anderson

Cancer Center), “Transcriptome of Atoh7 Retinal Progenitor Cells Identifies New Atoh7-Dependent Regulatory Genes for Retinal Ganglion Cell

Formation”,

, 430, 280-287, (2015).

Developmental Neurobiology

47549. Valérie Martinet, Sandrine Tonon, David Torres, Abdulkader Azouz, Muriel Nguyen, Arnaud Kohler, Véronique Flamand, Chai-An Mao,

WILLIAM H. KLEIN, Chair G-0010, (The University of Texas M. D. Anderson Cancer Center), Oberdan Leo and Stanislas Goriely, “Type I

Interferons Regulate Eomesodermin Expression and the Development of Unconventional Memory CD8┼ T Cells”,

, 74, 1123-1140, (2014).


47550. Brannon Sam, Bernhard Breit and MICHAEL J. KRISCHE, Chair F-0038, (The University of Texas at Austin), “Paraformaldehyde and

Methanol as C1 Feedstocks in Metal-Catalyzed C−C Couplings of π -Unsaturated Reactants: Beyond Hydroformylation”,

, 6,

7089(1-13), (2015).

Angewandte Chemie


47551. Inji Shin, T. Patrick Montgomery and MICHAEL J. KRISCHE, Chair F-0038, (The University of Texas at Austin), “Catalytic C−C Bond

Formation and the Hendricksonian Ideal: Atom- and Redox-Economy, Stereo- and Site-Selectivity”,

, 54, 3267-3274, (2015).

Aldrichimica Acta

47552. Gang Wang, Jana Franke, Chinh Q. Ngo and MICHAEL J. KRISCHE, Chair F-0038, (The University of Texas at Austin), “Diastereo- and

Enantioselective Iridium Catalyzed Coupling of Vinyl Aziridines with Alcohols: Site-Selective Modification of Unprotected Diols and Synthesis of

Substituted Piperidines”,

, 48, 15, (2015).


47553. Boyoung Y. Park, Tom Luong, Hiroki Sato and MICHAEL J. KRISCHE, Chair F-0038, (The University of Texas at Austin), “A Metallacycle

Fragmentation Strategy for Vinyl Transfer from Enol Carboxylates to Secondary Alcohol C−H Bonds via Osmium - or Ruthenium-Catalyzed

Transfer Hydrogenation”,

, 137, 7915-7920, (2015).


47554. Aakarsh Saxena, Felix Perez and MICHAEL J. KRISCHE, Chair F-0038, (The University of Texas at Austin), “Ruthenium(0) Catalyzed

Endiyne−α-Ketol [4 + 2] Cycloaddition: Convergent Assembly of Type II Polyketide Substructures via C−C Bond Forming Transfer

Hydrogenation”,

, 137, 7652-7655, (2015).


47555. Tao Liang, Khoa D. Nguyen, Wandi Zhang and MICHAEL J. KRISCHE, Chair F-0038, (The University of Texas at Austin), “Enantioselective

Ruthenium-Catalyzed Carbonyl Allylation via Alkyne−Alcohol C−C Bond -Forming Transfer Hydrogenation: Allene Hydrometalation vs

Oxidative Coupling”,

, 137, 5883-5886, (2015).


47556. Brannon Sam, Tom Luong and MICHAEL J. KRISCHE, Chair F-0038, (The University of Texas at Austin), “Ruthenium-Catalyzed C−C

Coupling of Fluorinated Alcohols with Allenes: Dehydrogenation at the Energetic Limit of β-Hydride Elimination”,

, 137, 3161-3164, (2015).

Angewandte Chemie


47557. Te-Yu Chen, Ryosuke Tsutsumi, T. Patrick Montgomery, Ivan Volchkov and MICHAEL J. KRISCHE, Chair F-0038, (The University of Texas

at Austin), “Ruthenium-Catalyzed C−C Coupling of Amino Alcohols with Dienes via Transfer Hydrogenation: Redox-Triggered Imine Addition

and Related Hydroaminoalkylations”,

, 54, 5465-5469, (2015).


47558. John M. Ketcham, Inji Shin, T. Patrick Montgomery and MICHAEL J. KRISCHE, Chair F-0038, (The University of Texas at Austin), “Catalytic

Enantioselective C−H Functionalization of Alcohols by Redox -Triggered Carbonyl Addition: Borrowing Hydrogen, Returning Carbon”,

, 137, 1798-1801, (2015).


47559. Inji Shin, Gang Wang and MICHAEL J. KRISCHE, Chair F-0038, (The University of Texas at Austin), “Catalyst-Directed Diastereo- and Site-

Selectivity in Successive Nucleophilic and Electrophilic Allylations of Chiral 1,3-Diols: Protecting-Group-Free Synthesis of Substituted Pyrans”,

, 53, 9142-9150, (2014).


47560. Ian P. Andrews, John M. Ketcham, Peter M. Blumberg, Noemi Kedei, Nancy E. Lewin, Megan L. Peach and MICHAEL J. KRISCHE, Chair F-

0038, (The University of Texas at Austin), “Synthesis of seco-B-Ring Bryostatin Analogue WN-1 via C−C Bond-Forming Hydrogenation: Critical

, 20, 13382-13389, (2014).

213

Contribution of the B-Ring in Determining Bryostatin-Like and Phorbol 12-Myristate 13-Acetate-like Properties”, Journal of the American

Chemical Society

47561. Boyoung Y. Park, Khoa D. Nguyen, Mani Raj Chaulagain, Venukrishana Komanduri and MICHAEL J. KRISCHE, Chair F-0038, (The

University of Texas at Austin), “Alkynes as Allylmetal Equivalents in Redox-Triggered C−C Couplings to Pri mary Alcohols: (Z)-Homoallylic

Alcohols via Ruthenium-Catalyzed Propargyl C−H Oxidative Addition”,

, 136, 13209-13216, (2014).


47562. Zachary A. Kasun, Laina M. Geary and MICHAEL J. KRISCHE, Chair F-0038, (The University of Texas at Austin), “Ring Expansion of Cyclic

1,2-Diols to Form Medium Sized Rings via Ruthenium Catalyzed Transfer Hydrogenative [4+2] Cycloaddition”,

, 136, 11902-11905, (2014).


47563. Jiajie Feng, Victoria J. Garza and MICHAEL J. KRISCHE, Chair F-0038, (The University of Texas at Austin), “Redox-Triggered C−C Coupling

of Alcohols and Vinyl Epoxides: Diastereo- and Enantioselective Formation of All-Carbon Quaternary Centers via tert-(Hydroxy)-Prenylation”,

, 50,

7545-7547, (2014).


47564. Rodrigo A. Maillard, Tong Liu, David W.C. Beasley, Alan D.T. Barrett, Vincent J. Hilser and JAMES C. LEE, Chair H-0013, (The University of

Texas Medical Branch), “Thermodynamic Mechanism for the Evasion of Antibody Neutralization in Flaviviruses”,

, 136, 8911-8914, (2014).


Chemical Society

47565. Niels Volkmann, Pavel Martásek, Linda J. Roman, Xiao-Ping Xu, Christopher Page, Mark Swift, Dorit Hanein and BETTIE SUE MASTERS,

Chair AQ-0012, (The University of Texas Health Science Center at San Antonio), “Holoenzyme Structures of Endothelial Nitric Oxide Synthase –

An Allosteric Role for Calmodulin in Pivoting the FMN Domain for Electron Transfer”,

, 136, 10315-10324, (2014).

Journal of Structural Biology

47566. Bingning Dong, Ju-Seong Lee, Yun-Yong Park, Feng Yang, Ganyu Xu, Wendong Huang, Milton J. Finegold and DAVID D. MOORE, Chair Q-

0022, (Baylor College of Medicine), “Activating CAR and β-Catenin Induces Uncontrolled Liver Growth and Tumorigenesis”,

, 188, 46-54, (2014).

Nature

Communications

47567. Jae Man Lee, Martin Wagner, Rui Xiao, Kang Ho Kim, Dan Feng, Mitchell A. Lazar and DAVID D. MOORE, Chair Q-0022, (Baylor College of

Medicine), “Nutrient-Sensing Nuclear Receptors Coordinate Autophagy”,

, 6, 5944(1-12), (2015).

Nature

47568. Andrew Folick, Holly D. Oakley, Yong Yu, Eric H. Armstrong, Manju Kumari, Lucas Sanor, DAVID D. MOORE, Chair Q-0022, (Baylor

College of Medicine), Eric A. Ortlund, Rudolf Zechner and Meng C. Wang, “Lysosomal Signaling Molecules Regulate Longevity in

Caenorhabditis elegans”,

, 516, 112-115, (2014).

Science

47569. Ankit Garg, Jason O’Rourke, Chengzu Long, Jonathan Doering, Gianina Ravenscroft, Sveltlana Bezprozvannaya, Benjamin R. Nelson, Nadine

Beetz, Lin Li, She Chen, Nigel G. Laing, Robert W. Grange, Rhonda Bassel-Duby and ERIC N. OLSON, Chair I-0025, (The University of Texas

Southwestern Medical Center), “KLHL40 Deficiency Destabilizes Thin Filament Proteins and Promotes Nemaline Myopathy”,

, 347, 83-86, (2015).

The Journal of

Clinical Investigation

47570. Ji-Hoon Lee, Rhonda Bassel-Duby and ERIC N. OLSON, Chair I-0025, (The University of Texas Southwestern Medical Center), “Heart- and

Muscle-Derived Signaling System Dependent on MED13 and Wingless Controls Obesity in Drosophila”,

, 124, 3529-3539, (2014).


Sciences

47571. Arin B. Aurora and ERIC N. OLSON, Chair I-0025, (The University of Texas Southwestern Medical Center), “Immune Modulation of Stem

Cells and Regeneration”,

, 111, 9491-9496, (2014).

Cell Stem Cell

47572. Chengzu Long, Chad E. Grueter, Kunhua Song, Song Qin, Xiaoxia Qi, Y. Megan Kong, John M. Shelton, James A. Richardson, Chun-Li Zhang,

Rhonda Bassel-Duby and ERIC N. OLSON, Chair I-0025, (The University of Texas Southwestern Medical Center), “Ataxia and Purkinje Cell

Degeneration in Mice Lacking the CAMTA1 Transcription Factor”,

, 15, 14-25, (2014).


47573. James B. Papizan and ERIC N. OLSON, Chair I-0025, (The University of Texas Southwestern Medical Center), “Hippo in the Path to Heart

Repair”,

, 111, 11521-11526, (2014).

Circulation Research

47574. Douglas P. Millay, Lillian B. Sutherland, Rhonda Bassel-Duby and ERIC N. OLSON, Chair I-0025, (The University of Texas Southwestern

Medical Center), “Myomaker is Essential for Muscle Regeneration”,

, 115, 332-334, (2014).


47575. Enzo R. Porrello and ERIC N. OLSON, Chair I-0025, (The University of Texas Southwestern Medical Center), “A Neonatal Blueprint for

Cardiac Regeneration”,

, 28, 1641-1646, (2014).

Stem Cell Research

47576. Chengzu Long, John R. McAnally, John M. Shelton, Alex A. Mireault, Rhonda Bassel-Duby and ERIC N. OLSON, Chair I-0025, (The

University of Texas Southwestern Medical Center), “Prevention of Muscular Dystrophy in Mice by CRISPR/Cas9-Mediated Editing of Germline

DNA”,

, 13, 556-570, (2014).

Science, 345, 1184-1188, (2014).

214

47577. Young-Jae Nam, Christina Lubczyk, Minoti Bhakta, Tong Zang, Antonio Fernandez-Perez, John McAnally, Rhonda Bassel-Duby, ERIC N.

OLSON, Chair I-0025, (The University of Texas Southwestern Medical Center) and Nikhil V. Munshi, “Induction of Diverse Cardiac Cell Types

by Reprogramming Fibroblasts with Cardiac Transcription Factors”, Development

47578. Kedryn K. Baskin, Chad E. Grueter, Christine M. Kusminski, William L. Holland, Angie L. Bookout, Santosh Satapati, Y. Megan Kong, Shawn C.

Burgess, Craig R. Malloy, Philipp E. Scherer, Christopher B. Newgard, Rhonda Bassel-Duby and ERIC N. OLSON, Chair I-0025, (The

University of Texas Southwestern Medical Center), “MED13-Dependent Signaling from the Heart Confers Leanness by Enhancing Metabolism in

Adipose Tissue and Liver”,

, 141, 4267-4278, (2014).

EMBO Molecular Medicine

47579. Kedryn K. Baskin, Benjamin R. Winders and ERIC N. OLSON, Chair I-0025, (The University of Texas Southwestern Medical Center), “Muscle

as a “Mediator” of Systemic Metabolism”,

, 6, 1610-1621, (2014).

Cell Metabolism

47580. Douglas M. Anderson, Kelly M. Anderson, Chi-Lun Chang, Catherine A. Makarewich, Benjamin R. Nelson, John R. McAnally, Prasad Kasaragod,

John M. Shelton, Jen Liou, Rhonda Bassel-Duby and ERIC N. OLSON, Chair I-0025, (The University of Texas Southwestern Medical Center),

“A Micropeptide Encoded by a Putative Long Noncoding RNA Regulates Muscle Performance”,

, 21, 237-248, (2015).

Cell

47581. Bercin K. Cenik, Nakit Garg, John R. McAnally, John M. Shelton, James A. Richardson, Rhonda Bassel-Duby, ERIC N. OLSON, Chair I-0025,

(The University of Texas Southwestern Medical Center) and Ning Liu, “Severe Myopathy in Mice Lacking the MEF2/SRF-Dependent Gene

Leiomodin-3”,

, 160, 595-606, (2015).

The Journal of Clinical Investigation

47582. Deepti Karandur, Ka-Yiu Wong and B. MONTGOMERY PETTITT, Chair H-0037, (The University of Texas Medical Branch), “Solubility and

Aggregation of Gly5 in Water”,

, 125, 1569-1578, (2015).


47583. Robert C. Harris and B. MONTGOMERY PETTITT, Chair H-0037, (The University of Texas Medical Branch), “Effects of Geometry and

Chemistry on Hydrophobic Solvation”,

, 118, 9565-9572, (2014).


47584. Robert C. Harris, Justin A. Drake and B. MONTGOMERY PETTITT, Chair H-0037, (The University of Texas Medical Branch), “Multibody

Correlations in the Hydrophobic Solvation of Glycine Peptides”,

, 111, 14681-14686, (2014).


47585. Qian Wang, Christopher G. Myers and B. MONTGOMERY PETTITT, Chair H-0037, (The University of Texas Medical Branch), “Twist-

Induced Defects of the P-SSP7 Genome Revealed by Modeling the Cryo-EM Density”,

, 141, 22D525(1-7). (2014).


47586. Justin A. Drake and B. MONTGOMERY PETTITT, Chair H-0037, (The University of Texas Medical Branch), “Force Field-Dependent

Solution Properties of Glycine Oligomers”,

, 119, 4937-4943,

(2015).

Journal of Computational Chemistry

47587. Cheng Zhang, Chun-Liang Lai and B. MONTGOMERY PETTITT, Chair H-0037, (The University of Texas Medical Branch), “Computation of

Virial Coeffiecients from Integral Equations”,

, 36, 1275-1285, (2015).


47588. Chuanying Chen, Alexandre Esadze, Levani Zandarashvili, Dan Nguyen, B. MONTGOMERY PETTITT, Chair H-0037, (The University of

Texas Medical Branch) and Junji Iwahara, “Dynamic Equilibria of Short-Range Electrostatic Interactions at Molecular Interfaces of Protein−DNA

Complexes”,

, 142, 214110(1-12), (2015).


47589. LASZLO PROKAI, Chair BK-0031, (University of North Texas Health Science Center), Vien Nguyen, Szabolcs Szarka, Puja Garg, Gauri

Sabnis, Heather A. Bimonte-Nelson, Katie J. McLaughlin, Joshua S. Talboom, Cheryl D. Conrad, Paul J. Shughrue, Todd D. Gould, Angela Brodie,

Istvan Merchenthaler, Peter Koulen and Katalin Prokai-Tatrai, “The Prodrug DHED Selectively Delivers 17β-Estradiol to the Brain for Treating

Estrogen-Responsive Disorders”,

, 6, 2733-2737, (2015).

Science Translational Medicine

47590. Szabolcs Szarka and LASZLO PROKAI, Chair BK-0031, (University of North Texas Health Science Center), “Chip-Based Nanoelectrospray

Ionization with Fourier Transform Mass Spectrometric Detection to Screen for Local Anesthetics Intended to Mask Limb Sore in Walking Horses”,

, 7, 297ra113(1-10), (2015).

Journal of Mass Spectrometry

47591. Marte S. Dragset, Giovanna Poce, Salvatore Alfonso, Teresita Padilla-Benavides, Thomas R. Ioerger, Takushi Kaneko, JAMES C.

SACCHETTINI Chair, A-0015, (Texas A&M University), Mariangela Biava, Tanya Parish, José M. Argüello, Magnus Steigedal and Eric J.

Rubin, “A Novel Antimycobacterial Compound Acts as an Intracellular Iron Chelator”,

, 50, 533-537, (2015).

Antimicrobial Agents and Chemotherapy

47592. Wayne Harshbarger, Chase Miller, Chandler Diedrich and JAMES C. SACCHETTINI Chair, A-0015, (Texas A&M University), “Crystal

Structure of the Human 20S Proteasome in Complex with Carfilzomib”,

, 59, 2256-2264,

(2015).

Structure

47593. Manchi C.M. Reddy, Ardala Breda, John B. Bruning, Mukul Sherekar, Spandana Valluru, Cory Thurman, Hannah Ehrenfeld and JAMES C.

SACCHETTINI Chair, A-0015, (Texas A&M University), “Structure, Activity and Inhibition of the Carboxyltransferase β-Subunit of Acetyl

Coenzyme A Carboxylase (AccD6) from Mycobacterium tuberculosis”,

, 23, 418-424, (2015).

Antimicrobial Agents and Chemotherapy, 58, 6122-6132, (2014).

215

47594. Ireneusz W. Bulik, Weibing Chen and GUSTAVO E. SCUSERIA, Chair C-0036, (Rice University), “Electron Correlation in Solids via Density

Embedding Theory”, The Journal of Chemical Physics

47595. J. Zhao, C. A. Jiménez-Hoyos, GUSTAVO E. SCUSERIA, Chair C-0036, (Rice University), D. Huerga, J. Dukelsky, S. M. A. Rombouts and G.

Ortiz, “Composite Fermion-Boson Mapping for Fermionic Lattice Models”,

, 141, 054113(1-10), (2014).

Journal of Physics: Condensed Matter

47596. Carlos A. Jiménez-Hoyos, R. Rodríguez-Guzmán and GUSTAVO E. SCUSERIA, Chair C-0036, (Rice University), “Polyradical Character and

Spin Frustration in Fullerene Molecules: An Ab Initio Non-Collinear Hartree−Fock Study”,

, 26, 455601(1-8), (2014).


47597. James J. Shepherd, GUSTAVO E. SCUSERIA, Chair C-0036, (Rice University) and James S. Spencer, “Sign Problem in Full Configuration

Interaction Quantum Monte Carlo: Linear and Sublinear Representation Regimes for the Exact Wave Function”,

, 118, 9925-9940,

(2014).

Physical Review B

47598. R. Rodríguez-Guzmán, Carlos A. Jiménez-Hoyos and GUSTAVO E. SCUSERIA, Chair C-0036, (Rice University), “Variational Description of

the Ground State of the Repulsive Two-Dimensional Hubbard Model in Terms of Nonorthogonal Symmetry-Projected Slater Determinants”,

, 90, 155130(1-

5), (2014).

Physical Review B

47599. Alejandro J. Garza, Nuha A. Wazzan, Abdullah M. Asiri and GUSTAVO E. SCUSERIA, Chair C-0036, (Rice University), “Can Short- and

Middle-Range Hybrids Describe the Hyperpolarizabilities of Long-Range Charge-Transfer Compounds?”,

, 90, 195110(1-13), (2014).


47600. Thomas M. Henderson, Ireneusz W. Bulik, Tamar Stein and GUSTAVO E. SCUSERIA, Chair C-0036, (Rice University), “Seniority-Based

Coupled Cluster Theory”,

,

118, 11787-11796, (2014).


47601. Jianmin Tao, Yuan Fang, Pan Hao, GUSTAVO E. SCUSERIA, Chair C-0036, (Rice University), Adrienn Ruzsinszky and John P. Perdew, “Van

der Waals Coefficients Beyond the Classical Shell Model”,

, 141, 244104(1-10), (2014).


47602. Jacob M. Wahlen-Strothman, Carlos A. Jiménez-Hoyos, Thomas M. Henderson and GUSTAVO E. SCUSERIA, Chair C-0036, (Rice

University), “Lie Algebraic Similarity Transformed Hamiltonians for Lattice Model Systems”,

, 142, 024312(1-11), (2015).

Physical Review B

47603. Alejandro J. Garza, Ireneusz W. Bulik, Thomas M. Henderson and GUSTAVO E. SCUSERIA, Chair C-0036, (Rice University), “Synergy

Between Pair Coupled Cluster Doubles and Pair Density Functional Theory”,

, 91, 041114(1-5), (2015).


47604. Alejandro J. Garza and GUSTAVO E. SCUSERIA, Chair C-0036, (Rice University), “On the Equivalence of LIST and DIIS Methods for

Convergence Acceleration”,

, 142, 044109(1-7), (2015).


47605. Jenni E. Koskela, Ville Liljeström, Jongdoo Lim, ERIC E. SIMANEK, Chair P-0008 (Texas Christian University), Robin H.A. Ras, Arri Priimagi

and Mauri A. Kostiainen, “Light-Fuelled Transport of Large Dendrimers and Proteins”,

, 142, 164104(1-5), (2015).


47606. Alan E. Enciso, Zachary M. Abid and ERIC E. SIMANEK, Chair P-0008 (Texas Christian University), “Rapid, Semi-Automated Convergent

Systhesis of Low Generation Triazine Dendrimers Using Microwave Assisted Reactions”,

, 136, 6850-

6853, (2014).

Polymer Chemistry

47607. Alan E. Enciso, Matteo Garzoni, Giovanni M. Pavan and ERIC E. SIMANEK, Chair P-0008 (Texas Christian University), “Influence of Linker

Groups on the Solubility of Triazine Dendrimers”,

, 5, 4635-4640, (2014).

New Journal of Chemistry

47608. Elena G. Govorunova, Oleg A. Sineshchekov, Roger Janz, Xiaoqin Liu and JOHN L. SPUDICH, Chair AU-0009, (The University of Texas

Health Science Center at Houston), “Natural Light-Gated Anion Channels: A Family of Microbial Rhodopsins for Advanced Optogenetics”,

, 39, 1247-1252, (2015).

Science

47609. Giordano F.Z. da Silva, Brandon R. Goblirsch, Ah-Lim Tsai and JOHN L. SPUDICH, Chair AU-0009, (The University of Texas Health Science

Center at Houston), “Cation-Specific Conformations in a Dual-Function Ion-Pumping Microbial Rhodopsin”,

, DOI: 10.1126/science.aaa7484, (2015).

Biochemistry

47610. Istvan Szundi, Hai Li, Eefei Chen, Roberto Bogomolni, JOHN L. SPUDICH, Chair AU-0009, (The University of Texas Health Science Center at

Houston) and David S. Kliger, “Platymonas subcordiformis Channelrhodopsin-2 Function 1. The Photochemical Reaction Cycle”,

, 53, 3950-3959, (2015).

The Journal of

Biological Chemistry

47611. John I. Ogren, Adrian Yi, Sergey Mamaev, Hai Li, JOHN L. SPUDICH, Chair AU-0009, (The University of Texas Health Science Center at

Houston) and Kenneth J. Rothschild, “Proton Transfers in a Channelrhodopsin-1 Studied by Fourier Transform Infrared (FTIR) Difference

Spectroscopy and Site-Directed Mutagenesis”,

, 290, 16573-16584, (2015).


47612. John I. Ogren, Adrian Yi, Sergey Mamaev, Hai Li, Johan Lugtenburg, Willem J. DeGrip, JOHN L. SPUDICH, Chair AU-0009, (The University

of Texas Health Science Center at Houston) and Kenneth J. Rothschild, “Comparison of the Structural Changes Occurring During the Primary

Phototransition of Two Different Channelrhodopsins from Chlamydomonas Algae”,

, 290, 12719-12730, (2015).

Biochemistry, 54, 377-388, (2015).

216

47613. Jun Sasaki, Hazuki Takahashi, Yuji Furutani, Oleg A. Sineshchekov, JOHN L. SPUDICH, Chair AU-0009, (The University of Texas Health

Science Center at Houston) and Hideki Kandori, “His166 Is the Schiff Base Proton Acceptor in Attractant Phototaxis Receptor Sensory Rhodopsin

I”, Biochemistry

47614. JOHN L. SPUDICH, Chair AU-0009, (The University of Texas Health Science Center at Houston), “Channelrhodopsin Photochromic Reactions

Provide Multicolor Optogenetic Control”,

, 53, 5923-5929, (2014).

Biophysical Journal

47615. Lindsey S. Treviño, Quan Wang and CHERYL LYN WALKER, Chair BE-0023, (Texas A&M University Health Science Center),

“Phosphorylation of Epigenetic “Readers, Writers and Erasers”: Implications for Developmental Reprogramming and the Epigenetic Basis for

Health and Disease”,

, 107, 1489-1490, (2014).

Progress in Biophysics and Molecular Biology

47616. Rebecca Lee Yean Wong, Quan Wang, Lindsey S. Treviño, Maarten C. Bosland, Jing Chen, Mario Medvedovic, Gail S. Prins, Kurunthachalam

Kannan, Shuk-Mei Ho and CHERYL LYN WALKER, Chair BE-0023, (Texas A&M University Health Science Center), “Identification of

Secretaglobin Scgb2a1 as a Target for Developmental Reprogramming by BPA in the Rat Prostate”,

, 118, 8-13, (2015).

Epigenetics

47617. Ruhee Dere, Ashley Lyn Perkins, Tasneem Bawa-Khalfe, Darius Jonasch and CHERYL LYN WALKER, Chair BE-0023, (Texas A&M

University Health Science Center), “β-Catenin Links von Hippel-Lindau to Aurora Kinase A and Loss of Primary Cilia in Renal Cell Carcinoma”,

, 10, 127-134, (2015).

Journal of the American Society of Nephrology

47618. STEVEN WEINBERG, Chair F-0014, (The University of Texas at Austin), “Quantum Mechanics Without State Vectors”,

, 26, 553-564, (2015).

Physical Review A

47619. Ivette M. Sandoval, Brandee A. Price, Alecia K. Gross, Fung Chan, Joshua D. Sammons, John H. Wilson and THEODORE G. WENSEL, Chair

Q-0035, (Baylor College of Medicine), “Abrupt Onset of Mutations in a Developmentally Regulated Gene During Terminal Differentiation of Post-

Mitotic Photoreceptor Neurons in Mice”,

,

90, 042102(1-11), (2014).

PLoS One

47620. Hye Jin Kang, Kit Menlove, Jianpeng Ma, Angela Wilkins, Olivier Lichtarge and THEODORE G. WENSEL, Chair Q-0035, (Baylor College of

Medicine), “Selectivity and Evolutionary Divergence of Metabotropic Glutamate Receptors for Endogenous Ligands and G Proteins Coupled to

Phospholipase C or TRP Channels”,

, 9, e108135(1-10), (2014).


47621. Hye Jin Kang, Angela D. Wilkins, Olivier Lichtarge and THEODORE G. WENSEL, Chair Q-0035, (Baylor College of Medicine),

“Determinants of Endogenous Ligand Specificity Divergence Among Metabotropic Glutamate Receptors”,

, 289, 29961-29974, (2014).


47622. Zhixian Zhang, Feng He, Ryan Constantine, Matthew L. Baker, Wolfgang Baehr, Michael F. Schmid, THEODORE G. WENSEL, Chair Q-0035,

(Baylor College of Medicine) and Melina A. Agosto, “Domain Organization and Conformational Plasticity of the G Protein Effector, PDE6”,

,

290, 2870-2878, (2015).

The

Journal of Biological Chemistry

47623. Diego U. Ferreiro, Elizabeth A. Komives and PETER WOLYNES, Chair C-0016, (Rice University), “Frustration in Biomolecules”,

, 290, 12833-12843, (2015).

Quarterly

Reviews of Biophysics

47624. Nicholas P. Schafer, Bobby L. Kim, Weihua Zheng and PETER WOLYNES, Chair C-0016, (Rice University), “Learning To Fold Proteins

Using Energy Landscape Theory”,

, 47, 285-363, (2014).

Israel Journal of Chemistry

47625. Bin Zhang and PETER WOLYNES, Chair C-0016, (Rice University), “Stem Cell Differentiation as a Many-Body Problem”,

, 54, 1311-1337, (2014).

Proceedings of the


47626. Bobby L. Kim, Nicholas P. Schafer and PETER WOLYNES, Chair C-0016, (Rice University), “Predictive Energy Landscapes for Folding α-

Helical Transmembrane Proteins”,

, 111, 10185-10190, (2014).


47627. Faruck Morcos, Nicholas P. Schafer, Ryan R. Cheng, José N. Onuchic and PETER WOLYNES, Chair C-0016, (Rice University),

“Coevolutionary Information, Protein Folding Landscapes and the Thermodynamics of Natural Selection”,

, 111, 11031-11036, (2014).


Sciences

47628. Keith Hearon, Mark A. Wierzbicki, Landon D. Nash, Todd L. Landsman, Christine Laramy, Alexander T. Lonnecker, Michael C. Gibbons, Sarah

Ur, Kristen O. Cardinal, Thomas S. Wilson, KAREN L. WOOLEY, Chair A-0001, (Texas A&M University) and Duncan J. Maitland, “A

Processable Shape Memory Polymer System for Biomedical Applications”,

, 111, 12408-12413, (2014).

Advanced Healthcare Materials

47629. Amandine Noel, Yannick P. Borguet and KAREN L. WOOLEY, Chair A-0001, (Texas A&M University), “Self-Reporting Degradable

Fluorescent Grafted Copolymer Micelles Derived from Biorenewable Resources”,

, 4, 1386-1398, (2015).

ACS Macro Letters

47630. Mahmoud Elsabahy and KAREN L. WOOLEY, Chair A-0001, (Texas A&M University), “Data Mining as a Guide for the Construction of Cross-

Linked Nanoparticles with Low Immunotoxicity via Control of Polymer Chemistry and Supramolecular Assembly”,

, 4, 645-650, (2015).

Accounts of Chemical

Research, 48, 1620-1630, (2015).

217

47631. Jeniree A. Flores, Adriana Pavía-Sanders, Yingchao Chen, Darrin J. Pochan and KAREN L. WOOLEY, Chair A-0001, (Texas A&M University),

“Recyclable Hybrid Inorganic/Organic Magnetically Active Networks for the Sequestration of Crude Oil from Aqueous Environments”, Chemistry

of Materials

47632. Kellie Seetho, Shiyi Zhang, Kevin A. Pollack, Jiong Zou, Jeffrey E. Raymond, Edgar Martinez and KAREN L. WOOLEY, Chair A-0001, (Texas

A&M University), “Facile Synthesis of a Phosphorylcholine-Based Zwitterionic Amphiphilic Copolymer for Anti-Biofouling Coatings”,

, 27, 3775-3782, (2015).

ACS

Macro Letters

47633. Young H. Lim, Kristin M. Tiemann, Gyu Seong Heo, Patrick O. Wagers, Yohannes H. Rezenom, Shiyi Zhang, Fuwu Zhang, Wiley J. Youngs,

David A. Hunstad and KAREN L. WOOLEY, Chair A-0001, (Texas A&M University), “Preparation and in Vitro Antimicrobial Activity of

Silver-Bearing Degradable Polymeric Nanoparticles of Polyphosphoester-block-Poly(L-lactide)”,

, 4, 505-510, (2015).

ACS Nano

47634. Fuwu Zhang, Shiyi Zhang, Stephanie F. Pollack, Richen Li, Amelia M. Gonzalez, Jingwei Fan, Jiong Zou, Sarah E. Leininger, Adriana Pavía-

Sanders, Rachel Johnson, Laura D. Nelson, Jeffery E. Raymond, Mahmoud Elsabahy, Dennis M.P. Hughes, Mark W. Lenox, Tiffany P. Gustafson

and KAREN L. WOOLEY, Chair A-0001, (Texas A&M University), “Improving Paclitaxel Delivery: In Vitro and In Vivo Characterization of

PEGylated Polyphosphoester-Based Nanocarriers”,

, 9, 1995-2008, (2015).


47635. Fuwu Zhang, Justin A. Smolen, Shiyi Zhang, Richen Li, Parth N. Shah, Sangho Cho, Hai Wang, Jeffery E. Raymond, Carolyn L. Cannon and

KAREN L. WOOLEY, Chair A-0001, (Texas A&M University), “Degradable Polyphosphoester-Based Silver-Loaded Nanoparticles as

Therapeutics for Bacterial Lung Infections”,

, 137, 2056-2066, (2015).

Nanoscale

47636. Guorong Sun, Sangho Cho, Fan Yang, Xun He, Adriana Pavía-Sanders, Corrie Clark, Jeffery E. Raymond, Stanislav V. Verkhoturov, Emile A.

Schweikert, James W. Thackeray, Peter Trefonas and KAREN L. WOOLEY, Chair A-0001, (Texas A&M University), “Advanced Photoresist

Technologies by Intricate Molecular Brush Architectures: Diblock Brush Terpolymer-Based Positive-Tone Photoresist Materials”,

, 7, 2265-2270, (2015).

Journal of

Polymer Science, Part A: Polymer Chemistry

47637. Kevin A. Pollack, Philip M. Imbesi, Jeffery E. Raymond and KAREN L. WOOLEY, Chair A-0001, (Texas A&M University), “Hyperbranched

Fluoropolymer-Polydimethylsiloxane-Poly(ethylene glycol) Cross-Linked Terpolymer Networks Designed for Marine and Biomedical

Applications: Heterogeneous Nontoxic Antibiofouling Surfaces”,

, 53, 193-199, (2015).


47638. Amandine Noel, Yannick P. Borguet, Jeffery E. Raymond and KAREN L. WOOLEY, Chair A-0001, (Texas A&M University), “Poly(ferulic

acid-co-tyrosine): Effect of the Regiochemistry on the Photophysical and Physical Properties en Route to Biomedical Applications”,

, 6, 19265-19274, (2014).

Macromolecules

47639. Lauren A. Link, Alexander T. Lonnecker, Keith Hearon, Cameron A. Maher, Jeffery E. Raymond and KAREN L. WOOLEY, Chair A-0001,

(Texas A&M University), “Photo-cross-linked Poly(thioether-co-carbonate) Networks Derived from the Natural Product Quinic Acid”,

, 47, 7109-7117, (2014).

ACS APL

Materials and Interfaces

47640. Xun He, Jingwei Fan, Fuwu Zhang, Richen Li, Kevin A. Pollack, Jeffery E. Raymond, Jiong Zou and KAREN L. WOOLEY, Chair A-0001,

(Texas A&M University), “Multi-Responsive Hydrogels Derived from the Self-Assembly of Tethered Allyl-Functionalized Racemic

Oligopeptides”,

, 6, 17370-17375, (2014).


47641. Young H. Lim, Gyu Seong Heo, Yohannes H. Rezenom, Stephanie Pollack, Jeffery E. Raymond, Mahmoud Elsabahy and KAREN L. WOOLEY,

Chair A-0001, (Texas A&M University), “Development of a Viynl Ether-Functionalized Polyphosphoester as a Template for Multiple

Postpolymerization Conjugation Chemistries and Study of Core Degradable Polymeric Nanoparticles”,

, 2, 8123-8130, (2014).

Macromolecules

, 47, 4634-4644, (2014).

DEPARTMENTAL GRANTS

47642. ABILENE CHRISITIAN UNIVERSITY, Grant R-0021, Barret J. Davidson, Samuel J. Gee, Grayson C. Hurst, Joshua B. Rucker, Jonathan L.

Shouse, Joshua B. Smith and T. Brian Cavitt, “Covalently Bound Organomodified Clay Photoinitiators”, Journal of Applied Polymer Science

47643. ABILENE CHRISITIAN UNIVERSITY, Grant R-0021, Audrey G. Fikes, Nigel Gwini, Soo Hun Yoon, Vladimir N. Nesterov and Gregory L.

Powell, “Di- and Tetraosmium Carbonyl Complexes with Dicarboxylato Ligands Serving as Intramolecular Rings and Intermolecular Bridges”,

, 132,

41883-41892, (2015).


47644. AUSTIN COLLEGE, Grant AD-0007, Bahar Abbassi, Michela Brumfield, Lloyd M. Jones, Vladimir N. Nesterov and Andrew J. Carr, “5-Cyano-

1,3-Phenylene Diacetate”,

, 772-773, 188-191, (2014).

Acta Crystallographica, Section E: Structure Reports Online, E70, o712, (2014).

218

47645. LAMAR UNIVERSITY, Grant V-0004, Yiran Wang, Qingliang He, Honglin Qu, Xi Zhang, Jiang Guo, Jiahua Zhu, Guanglin Zhao, Henry A.

Colorado, Jingfang Yu, Luyi Sun, Saheel Bhana, Mojammel A. Khan, Xiaohua Huang, David P. Young, Huanwen Wang, Xuefeng Wang, Suying

Wei and Zhanhu Guo, “Magnetic Graphene Oxide Nanocomposites: Nanoparticles Growth Mechanism and Property Analysis”, Journal of

Materials Chemistry C

47646. LAMAR UNIVERSITY, Grant V-0004, Xi Zhang, Xingru Yan, Jiang Guo, Zhen Liu, Dawei Jiang, Qingliang He, Huige Wei, Hongbo Gu,

Henry A. Colorado, Xinyu Zhang, Suying Wei and Zhanhu Guo, “Polypyrrole Doped Epoxy Resin Nanocomposites with Enhanced Mechanical

Properties and Reduced Flammability”,

, 2, 9478-9488, (2014).

Journal of Materials Chemistry C

47647. LAMAR UNIVERSITY, Grant V-0004, Sindhura Nekkanti and Christopher B. Martin, “Theoretical Study on the Relative Energies of Cationic

Pterin Tautomers”

, 3, 162-176, (2015).

Pteridines

47648. LAMAR UNIVERSITY, Grant V-0004, Michael Soniat and Christopher B. Martin, “Binding Affinities of Folic Acid and Related Pterins with

Biological Macromolecules Under Physiological Conditions”,

, 26, 13-22, (2015).

Pteridines

47649. LAMAR UNIVERSITY, Grant V-0004, Xi Zhang, Xingru Yan, Qingliang He, Huige Wei, Jun Long, Jiang Guo, Hongbo Gu, Jingfang Yu,

Jingjing Liu, Daowei Ding, Luyi Sun, Suying Wei and Zhanhu Guo, “Electrically Conductive Polypropylene Nanocomposites with Negative

Permittivity at Low Carbon Nanotube Loading Levels”,

, 26, 23-29, (2015).

ACS Applied Materials and Interfaces

47650. LAMAR UNIVERSITY, Grant V-0004, Karla A. Obregon, Connor T. Hoch and Maxim V. Sukhodolets, “Sm-Like Protein Hfq: Composition of

the Native Complex, Modifications and Interactions”,

, 7, 6125-6138, (2015).


47651. SAM HOUSTON STATE UNIVERSITY, Grant X-0011, Alex Elías, Waldo Díaz-Vásquez, María José Abarca-Lagunas, Thomas G. Chasteen,

Felipe Arenas and Claudio C. Vásquez, “The ActP Acetate Transporter Acts Prior to the PitA Phosphate Carrier in Tellurite Uptake by Escherichia

coli”,

, 1854, 950-966, (2015).

Microbiological Research

47652. SAM HOUSTON STATE UNIVERSITY, Grant X-0011, Juan P. Monrás, Bernardo Collao, Roberto C. Molina-Quiroz, Gonzalo A. Pradenas,

Luis A. Saona, Vincente Durán-Toro, Nicholás Órdenes-Aenishanslins, Felipe A. Venegas, David E. Loyola, Denisse Bravo, Paulina F. Calderón,

Iván L. Calderón, Claudio C. Vásquez, Thomas G. Chasteen, Desiré A. Lopez and José M. Pérez-Donoso, “Microarray Analysis of the Escherichia

coli Response to CdTe-GSH Quantum Dots: Understanding the Bacterial Toxicity of Semiconductor Nanoparticles”,

, 177, 15-21, (2015).

BMC Genomics

47653. SAM HOUSTON STATE UNIVERSITY, Grant X-0011, Ilona Petrikovics, Mirianna Budai, Kristof Kovacs and David E. Thompson, “Past,

Present and Future of Cyanide Antagonism Research: From the Early Remedies to the Current Therapies”,

, DOI:

10.1186/1471-2164-15-1099, (2014).

World Journal of Methodology

47654. SOUTHWESTERN UNIVERSITY, Grant AF-0005, Patrick M. Flanigan and Emily D. Niemeyer, “Effect of Cultivar on Phenolic Levels,

Anthocyanin Composition and Antioxidant Properties in Purple Basil (Ocimum basilicum L.)”,

, 26, 88-

100, (2015).

Food Chemistry

47655. ST. EDWARD’S UNIVERSITY, Grant BH-0018, Eamonn F. Healy, Carley Little and Peter J. King, “A Model for Small Heat Shock Protein

Inhibition of Polyglutamine Aggregation”,

, 164, 518-526, (2014),

Cell Biochemistry and Biophysics

47656. ST. MARY’S UNIVERSITY, Grant U-0047, Natalia Kholmicheva, Pavel Moroz, Ebin Bastola, Natalia Razgoniaeva, Jesus Bocanegra, Martin

Shaughnessy, Zack Porach, Dmitriy Khon and Mikhail Zamkov, “Mapping the Exciton Diffusion in Semiconductor Nanocrystal Solids”,

, DOI: 10.1007/sl2013-013-9795-1, (2013).

ACS

Nano

47657. STEPHEN F. AUSTIN STATE UNIVERSITY, Grant AN-0008, Kefa K. Onchoke, “A TD-DFT Study of the Absorption Spectra of Mono-

Nitrated Fluoranthenes”,

, 9, 2926-2937, (2015).

Computational and Theoretical Chemistry

47658. TARLETON STATE UNIVERSITY, Grant AS-0012, Michael H. Abraham, Raymond J. Abraham, William E. Acree, Jr., Abil E. Aliev, Al J.

Leo and William L. Whaley, “An NMR Method for the Quantitative Assessment of Intramolecular Hydrogen Bonding; Application to

Physicochemical, Environmental and Biochemical Properties”,

, 1042, 23-34, (2014).


47659. TEXAS A&M UNIVERSITY-COMMERCE, Grant T-0014, Yang Liu, Xiao-Song Li, Jing-Lin Liu, Chuan Shi, Xiaobing Zhu, Ai-Min Zhu and

Ben W.-L. Jang, “Ozone Catalytic Oxidation for Ammonia Removal from Simulated Air at Room Temperature”,

, 79, 11075-11083, (2014).

Catalysis Science and

Technology

47660. TEXAS A&M UNIVERSITY-COMMERCE, Grant T-0014, Xiaoliang Yan, James Wheeler, Ben Jang, Wen-Yuan Lin and Binran Zhao,

“Stable Au Catalysts for Selective Hydrogenation of Acetylene in Ethylene”,

, 5, 2227-2237, (2015).

Applied Catalysis A: General

47661. TEXAS A&M UNIVERSITY-COMMERCE, Grant T-0014, DongWon Choi, Aisha A. Alshahrani, Yashodharani Vytla, Manogna Deeconda,

Victor J. Serna, Robert F. Saenz and Laurence A. Angel, “Redox Activity and Multiple Cooper(I) Coordination of 2His−2Cys Olig opeptide”,

, 487, 36-44, (2014).

Journal of Mass Spectrometry, 50, 316-325, (2015).

219

47662. TEXAS A&M UNIVERSITY-COMMERCE, Grant T-0014, Guowei Kang, Silong Lin, Atul Shiwakoti and Bukuo Ni, “Imidazolium Ion

Tethered TsDPENs as Efficient Water-Soluble Ligands for Rhodium Catalyzed Asymmetric Transfer Hydrogenation of Aromatic Ketones”,

Catalysis Communications

47663. TEXAS A&M UNIVERSITY AT GALVESTON, Grant BD-0046, Jhenny F. Galan, Edward Germany, Amanda Pawlowski, Lynette Strickland

and Mary Grace I. Galinato, “Theroetical and Spectroscopic Analysis of N,N’-Diphenylurea and N,N’-Dimethyl-N,N’-Diphenylurea

Conformations”,

, 57, 111-114, (2014).


47664. TEXAS A&M UNIVERSITY AT GALVESTON, Grant BD-0046, Allison N. Myers-Pigg, Patrick Louchouarn, Rainer M.W. Amon, Anatoly

Prokushkin, Kayce Pierce and Alexey Rubtsov, “Labile Pyogenic Dissolved Organic Carbon in Major Siberian Arctic Rivers: Implications for

Wildfire-Stream Metabolic Linkages”,

, 118, 5304-5315, (2014).

Geophysical Research Letters

47665. TEXAS A&M UNIVERSITY AT GALVESTON, Grant BD-0046, Saijin Zhang, Yi-Fang Ho, Danielle Creeley, Kimberly A. Roberts, Chen Xu,

Hsiu-Ping Li, Kathleen A. Schwehr, Daniel I. Kaplan, Chris M. Yeager and Peter H. Santschi, “Temporal Variation of Iodine Concentration and

Speciation (127I and 129I) in Wetland Groundwater from the Savannah River Site, USA”,

, 42, 377-385, (2015).

Environmental Science and Technology

47666. TEXAS A&M UNIVERSITY AT GALVESTON, Grant BD-0046, Yuelu Jiang, Marcella Nunez, Katherine Starks Laverty and Antonietta

Quigg, “Coupled Effect of Silicate and Nickel on the Growth and Lipid Production in the Diatom Nitzschia perspicua”,

, 48, 11218-11226,

(2014).

Journal of Applied

Phycology

47667. TEXAS A&M UNIVERSITY AT GALVESTON, Grant BD-0046, D. J. Klein, D. Bhattacharya, A. Panda and L. L. Griffin, “Adamantyl Super-

Structures: Hyper-Adamantane, Hyper-Hyper-Adamantane, Toward Fractality – and More”,

, 27, 1137-1148, (2015).

International Journal of Chemical Modeling

47668. TEXAS A&M UNIVERSITY AT GALVESTON, Grant BD-0046, D. Bhattacharya, D. J. Klein, J. M. Oliva, L. L. Griffin, D. R. Alcoba and G.

E. Massaccesi, “Icosahedral Symmetry Super-Carborane and Beyond”,

, 6, 221-

230, (2014).


47669. TEXAS A&M UNIVERSITY AT GALVESTON, Grant BD-0046, Chen Xu, Daniel I. Kaplan, Saijin Zhang, Matthew Athon, Yi-Fang Ho,

Hsiu-Ping Li, Chris M. Yeager, Kathleen A. Schwehr, Russell Grandbois, Dawn Wellman and Peter H. Santschi, “Radioiodine Sorption/Desorption

and Speciation Transformation by Subsurface Sediments from the Hanford Site”,

, 616-617, 16-19, (2014).

Journal of Environmental Radioactivity

47670. TEXAS A&M UNIVERSITY-KINGSVILLE, Grant AC-0006, Peggy V. Hatcher, Joseph H. Reibenspies, Robert C. Haddon, Dawen Li, Nereo

Lopez and Xiaoliu Chi, “A Polymorph of the 6,13-Dichloropentacene Organic Semiconductor: Crystal Structure, Semiconductor Measurements

and Band Structure Calculations”,

, 139, 43-55, (2015).

CrystEngComm

47671. TEXAS A&M UNIVERSITY-KINGSVILLE, Grant AC-0006, Zhengran He, Nereo Lopez, Xiaoliu Chi and Dawen Li, “Solution-Based

5,6,11,12-Tetrachlorotetracene Crystal Growth for High-Performance Organic Thin Film Transistors”,

, 17, 4172-4178, (2015).

Organic Electronics

47672. TEXAS A&M UNIVERSITY-KINGSVILLE, Grant AC-0006, Christine Hahn, Mayra Miranda, Nagendra P.B. Chittineni, Trent A. Pinion and

Ricardo Perez, “Mechanistic Studies on Platinum(II) Catalyzed Hydroarylation of Alkynes”,

, 22, 191-196, (2015).

Organometallics

47673. TEXAS A&M UNIVERSITY-KINGSVILLE, Grant AC-0006, Christine Hahn, Leticia Cruz, Amanda Villalobos, Liliana Garza and Samuel

Adeosun, “Synthesis, Structure and Catalytic Activity of a Gold(I) Complex Containing 1,2-Bis(diphenylphosphino)-Benzene Monoxide”,

, 33, 3040-3050, (2014).

Dalton

Transactions

47674. TEXAS STATE UNIVERSITY, Grant AI-0045, M. N. Nguyen, M. E. Tomasso and C. Ji, “Steric Effects in the Reaction of Electrogenerated

Ligand-Reduced Nickel Salen with Organic Halides”,

, 43, 16300-16309, (2014).

ECS Transactions

47675. TEXAS STATE UNIVERSITY, Grant AI-0045, Abbas Fahami and Gary W. Beall, “Mechanosynthesis of Carbonate Doped Chlorapatite−ZnO

Nanocomposite with Negative Zeta Potential”,

, 61, 25-35, (2014).

Ceramics International

47676. TEXAS STATE UNIVERSITY, Grant AI-0045, Ray Cook, Yihong Chen and Gary W. Beall, “Highly Ordered Self-Assembling Polymer/Clay

Nanocomposite Barrier Film”,

, 41, 12323-12330, (2015).


47677. TEXAS STATE UNIVERSITY, Grant AI-0045, Alexander Kornienko, Antonio Evidente, Maurizio Vurro, Véronique Mathieu, Alessio

Cimmino, Marco Evidente, Willem A.L. van Otterlo, Ramesh Dasari, Florence Lefranc and Robert Kiss, “Toward a Cancer Drug of Fungal

Origin”,

, 7, 10915-10919, (2015).

Medicinal Research Reviews

47678. TEXAS STATE UNIVERSITY, Grant AI-0045, Alexander V. Aksenov, Alexander N. Smirnov, Igor V. Magedov, Mary R. Reisenauer, Nicolai

A. Aksenov, Inna V. Aksenova, Alexander L. Pendleton, Gina Nguyen, Robert K. Johnston, Michael Rubin, Annelise De Carvalho, Robert Kiss,

Véronique Mathieu, Florence Lefranc, Jaime Correa, David A. Cavazos, Andrew J. Brenner, Brad A. Bryan, Snezna Rogelj, Alexander Kornienko

, 35, 937-967, (2015).

220

and Liliya V. Frolova, “Activity of 2-Aryl-2-(3-indolyl)acetohydroxamates Against Drug-Resistant Cancer Cells”, Journal of Medicinal Chemistry

47679. TEXAS STATE UNIVERSITY, Grant AI-0045, Marco Masi, Liliya V. Frolova, Xiaojie Yu, Véronique Mathieu, Alessio Cimmino, Annelise De

Carvalho, Robert Kiss, Snezna Rogelj, Alexander Pertsemlidis, Alexander Kornienko and Antonio Evidente, “Jonquailine, a New Pretazettine-Type

Alkaloid Isolated from Narcissus jonquilla quail, with Activity Against Drug-Resistant Cancer”,

,

58, 2206-2220, (2015).

Fitoterapia

47680. TEXAS STATE UNIVERSITY, Grant AI-0045, Jessica Stuart, Amelia Hohenadel, Xuguang Li, Han Xiao, Jeff Parkey, Christopher P. Rhodes

and Stuart Licht, “The Net Discharge Mechanism of the VB2/Air Battery”,

, 102, 41-48, (2015).


47681. TEXAS STATE UNIVERSITY, Grant AI-0045, Katie L. Winkel, Jaime R. Carberry, Leslie M. Wood, Makda Araya, Zachary W. Iszard, Travis

Cantu, Benjamin Martin, Xiaopeng Li, Jennifer A. Irvin, “Donor-Acceptor-Donor Polymers Utilizing Pyrimidine-Based Acceptors”,

, 162, A192-A197, (2015).

Reactive and

Functional Polymers

47682. TEXAS STATE UNIVERSITY, Grant AI-0045, Renpeng Gu, Joseph Lamas, Shiva K. Rastogi, Xiaopeng Li, William Brittain and Stefan

Zauscher, “Photocontrolled Micellar Aggregation of Amphiphilic DNA-Azobenzene Conjugates”,

, 83, 113-122, (2014).

Colloids and Surfaces B: Biointerfaces

47683. TEXAS STATE UNIVERSITY, Grant AI-0045, Christopher L. Dorsey, Ryan M. Mushinski and Todd W. Hudnall, “Metal-Free Stabilization of

Monomeric Animony(I): A Carbene-Supported Stibinidene”,

, 135,

126-132, (2015).


47684. TEXAS STATE UNIVERSITY, Grant AI-0045, Carlos M. Gonzalez, Wei-Chen Wu, Joseph B. Tracy and Benjamin Martin, “Photochemical

Synthesis of Size-Tailored Hexagonal ZnS Quantum Dots”,

, 20, 8914-8917, (2014).


47685. TEXAS STATE UNIVERSITY, Grant AI-0045, Carlos M. Gonzalez, Benjamin Martin and Tania Betancourt, “Photochemical Synthesis of

Bimetallic and Anisotropic Au-Containing Nanoparticles Using a One-Step Protocol”,

, 51, 3087-3090, (2015).


47686. TEXAS STATE UNIVERSITY, Grant AI-0045, Ming Wang, Chao Wang, Xin-Qi Hao, Xiaohong Li, Tyler J. Vaughn, Yan-Yan Zhang, Yihua

Yu, Zhong-Yu Li, Mao-Ping Song, Hai-Bo Yang and Xiaopeng Li, “From Trigonal Bypyramidal to Platonic Solids: Self-Assembly and Self-

Sorting Study of Terpyridine-Based 3D Architectures”,

, 2, 17574-17585, (2014).


47687. TEXAS STATE UNIVERSITY, Grant AI-0045, Bin Sun, Ming Wang, Zhichao Lou, Mingjun Huang, Chenglong Xu, Xiaohong Li, Li-Jun

Chen, Yihua Yu, Grant L. Davis, Bingqian Xu, Hai-Bo Yang and Xiaopeng Li, “From Ring-in-Ring to Sphere-in Sphere: Self-Assembly of

Discrete 2D and 3D Architectures with Increasing Stability”,

, 136, 10499-10507, (2014).


47688. TEXAS WOMAN’S UNIVERSITY, Grant M-0020, Heather N.H. Wilks, Tara M. Arrington and Billy Mark Britt, “Volume Change of the

Random Coil to Folded Conformational Transition of Thermomyces lanuginosus Xylanase at 24°C and pH = 7.0 via Application of the Clausius-

Clapeyron Equation”,

, 137, 1556-1564, (2015).

Journal of Biophysical Chemistry

47689. TRINITY UNIVERSITY, Grant W-0031, Steven M. Bachrach and Meghan W. Tang, “Cyclooctatetraenphanes: A Computational Study”,

, 5, 134-142, (2014).

The


47690. TRINITY UNIVERSITY, Grant W-0031, Basu Panthi, Ahana Mukhopadhyay, Luke Tibbitts, Johnny Saavedra, Christopher J. Pursell, Robert

M. Rioux and Bert D. Chandler, “Using Thiol Adsorption on Supported Au Nanoparticle Catalysts To Evaluate Au Dispersion and the Number of

Active Sites for Benzyl Alcohol Oxidation”,

, 80, 6679-6686, (2015).

ACS Catalysis

47691. TRINITY UNIVERSITY, Grant W-0031, Nicholas E. Karagas, Christie N. Jones, Deborah J. Osborn, Anika L. Dzierlenga, Paul Oyala, Mary E.

Konkle, Emily M. Whitney, R. David Britt and Laura M. Hunsicker-Wang, “The Reduction Rates of DEPC-Modified Mutant Thermus

thermophilus Rieske Proteins Differ When There is a Negative Charge Proximal to the Cluster”,

, 5, 2232-2241, (2015).

Journal of Biological Inorganic Chemistry

47692. TRINITY UNIVERSITY, Grant W-0031, Joseph B. Lambert, Jorge A. Santiago-Blay, Reniel Rodríguez Ramos, Yuyang Wu and Allison J.

Levy, “Nuclear Magnetic Resonance (NMR) Examination of Fossilized, Semi-Fossilized and Modern Resins from the Caribbean Basin and

Surrounding Regions”,

, 19,

1121-1135, (2014).

Life: The Excitement of Biology

47693. TRINITY UNIVERSITY, Grant W-0031, Joseph B. Lambert, Jorge A. Santiago-Blay, Yuyang Wu and Allison J. Levy, “Examination of Amber

and Related Materials by NMR Spectroscopy”,

, 2, 180-209, (2014).

Magnetic Resonance in Chemistry

47694. TRINITY UNIVERSITY, Grant W-0031, Lauren C. Smith, David G. Leach, Brittney E. Blaylock, Omar A. Ali and Adam R. Urbach,

“Sequence-Specific, Nanomolar Peptide Binding via Curcurbit[8]uril-Induced Folding and Inclusion of Neighboring Side Chains”,

, 53, 2-8, (2015).

Journal of the


47695. UNIVERSITY OF HOUSTON-CLEAR LAKE, Grant BC-0022, Jian Cui, “A Novel Cadmium-Nicotinato Linked Square-Basket Metal-Organic

Polymer Displaying a Thick Covalent 2-D Layer Structure”,

, 137, 3663-3669, (2015).

Inorganic Chemistry Communications, 50, 54-57, (2014).

221

47696. UNIVERSITY OF HOUSTON-CLEAR LAKE, Grant BC-0022, Wei Xia, Ping Tang, Xue-Quian Wu, Jian Cui, Dong-Sheng Li, Wen-Wen

Dong and J. Y. Lu, “Unique 1D → 3D Polycatenated Architecture Constructing from 1D Single -Armed Chains Incorporating with Two Rigid

Aromatic Coligands”, Inorganic Chemistry Communications

47697. UNIVERSITY OF HOUSTON-CLEAR LAKE, Grant BC-0022, Zerong Daniel Wang, Joshua Eilander, Motoko Yoshida and Tianzhi Wang,

“Mechanistic Study of a Complementary Reaction System That Easily Affords Quinazoline and Permidine Derivatives”,

, 51, 17-20, (2015).

European Journal of

Organic Chemistry

47698. UNIVERSITY OF HOUSTON-DOWNTOWN, Grant BJ-0027, Robin Jose, Dat Truong, Haesook Han and Pradip K. Bhowmik,

“Poly(pyridinium salt)s with Organic Counterions Derived from 3,3’-dimethylnaphthidine: Thermal, Liquid Crystalline and Optical Properties”,

, 7664-7674, (2014).

Journal of Polymer Research

47699. UNIVERSITY OF HOUSTON-DOWNTOWN, Grant BJ-0027, Robin Jose, Tilesh Jayantilal Patel, Troy Allen Cather, Daniel Joseph Willhelm,

Janusz Grebowicz, Haesook Han, Pradip Kumar Bhowmik, Lewis Sharpnack, Dena Mae Agra-Kooijman and Satyendra Kumar, “Thermotropic

Mesomorphism in Catanionic Surfactants Synthezized from Quaternary Ammonium Surfactants and Sodium Dodecylbenzenesulfonate: Effect of

Chain Length and Symmetry”,

, 22, 14(1-11), (2015).

Colliods and Surfaces A: Physicochemical and Engineering Aspects

47700. UNIVERSITY OF ST. THOMAS, Grant AV-0024, Elmer B. Ledesma, Jennifer N. Hoang, Adam J. Solon, Marianne M.H. Tran, Mitchell P.

Nguyen, Hien D. Nguyen, Tammy Hendrix-Doucette, Jacqueline V. Vu, Carla K. Fortune and Shuhsien Batamo, “Vapor-Phase Cracking of 4-

Vinylguaiacol in a Laminar-Flow Reactor: Kinetics and Effect of Temperature on Product Composition”,

, 461, 40-49, (2014).

Industrial and Engineering Chemistry

Research

47701. UNIVERSITY OF ST. THOMAS, Grant AV-0024, Elmer B. Ledesma, Alyssa A. Mullery, Jacqueline V. Vu and Jennifer N. Hoang, “Lumped

Kinetics for Biomass Tar Cracking Using 4-Propylguaiacol as a Model Compound”,

, 53, 12527-12536, (2014).


47702. UNIVERSITY OF ST. THOMAS, Grant AV-0024, Elizabeth Gonzalez, Drew Dolino, Danielle Schwartzenburg and Michelle A. Steiger,

“Dipeptide Structural Analysis Using Two-Dimensional NMR for the Undergraduate Advanced Laboratory”,

, 54, 5613-

5623, (2015).

Journal of Chemical Education

47703. THE UNIVERSITY OF TEXAS AT BROWNSVILLE, Grant BQ-0038, Wei Lin, Anan Wu, Xin Lu, Xiao Tang, Daniel A. Obenchain and

Stewart E. Novick, “Internal Dynamics in the Molecular Complex of CF3CN and H2O”,

, 92,

557-560, (2015).


47704. THE UNIVERSITY OF TEXAS AT BROWNSVILLE, Grant BQ-0038, Javix Thomas, Agapito Serrato, III, Wei Lin, Wolfgang Jäger and

Yunjie Xu, “Perfluorobutyric Acid and Its Monohydtate: A Chirped Pulse and Cavity Based Fourier Transform Microwave Spectroscopic Study”,

, 17, 17266-17270,

(2015).


47705. THE UNIVERSITY OF TEXAS AT BROWNSVILLE, Grant BQ-0038, Aaron M. Pejlovas, Kexin Li, Stephen G. Kukolich and Wei Lin,

“Microwave Spectrum of Perfluoropentanoic Acid”,

, 20, 6148-6153, (2014).


47706. THE UNIVERSITY OF TEXAS AT BROWNSVILLE, Grant BQ-0038, Wei Lin, David W. Steyert, Nikolaus C. Hlavacek, Anamika

Mukhopadhyay, Ralph H. Page, Peter H. Siegel and Richard J. Saykally, “Terahertz Vibration-Rotation-Tunneling Spectroscopy of the Propane-

Water Dimer: The Ortho-State of a 20 cm−1 Torsion”,

, 610, 82-85, (2014).


47707. THE UNIVERSITY OF TEXAS AT TYLER, Grant BP-0037, Tanya Shtoyko, Sangram Raut, Ryan M. Rich, Randy J. Sronce, Rafal Fudala,

Rachel N. Mason, Irina Akopova, Zygmunt Gryczynski and Ignacy Gryczynski, “Preparation of Plasmonic Platforms of Silver Wires on Gold

Mirrors and Their Application to Surface Enhanced Fluorescence”,

, 612, 167-171, (2014).


47708. THE UNIVERSITY OF TEXAS-PAN AMERICAN, Grant BG-0017, Dorothy Owens, Aijie Han, Luyi Sun and Yuanbing Mao, “Synthesis of

VTMS(X)-HMS-3 Mesoporous Ordered Silica for Hydrogen Storage”,

, 6, 18780-18787, (2014).

International Journal of Hydrogen Energy

47709. THE UNIVERSITY OF TEXAS-PAN AMERICAN, Grant BG-0017, Edna Garcia, Qiang Li, Xing Sun, Karen Lozano and Yuanbing Mao,

“TiO2 Fibers: Tunable Polymorphic Phase Transformation and Electrochemical Properties”,

, 40, 2736-2741, (2015).

Journal of Nanoscience and Nanotechnology

47710. THE UNIVERSITY OF TEXAS-PAN AMERICAN, Grant BG-0017, Yuanbing Mao, “Branched Nanostructures for Photoelectrochemical

Water Splitting”,

, 15,

3750-3756, (2015).

Nanomaterials and Energy

47711. THE UNIVERSITY OF TEXAS-PAN AMERICAN, Grant BG-0017, Samuel Piña, Jr., Diana M. Cedillo, Carlos Tamez, Nezhueyotl Izquierdo,

Jason G. Parsons and Jose J. Gutierrez, “Reduction of Nitrobenzene Derivatives Using Sodium Borohydride and Transition Metal Sulfides”,

, 3, 103-128, (2014).

Tetrahedron Letters, 55, 5468-5470, (2014).

222

OTHER ENDOWED GRANTS

47712. Grant L-C-0004, J. EVANS ATTWELL-WELCH POSTDOCTORAL FELLOWSHIP ENDOWMENT IN CHEMISTRY, (Rice

University), Alejandro Manjacacas, Jun G. Liu, Vikram Kulkarni and Peter Nordlander, “Plasmon-Induced Hot Carriers in Metallic

Nanoparticles”, ACS Nano


University), Jana Olson, Alejandro Manjacacas, Lifei Liu, Wei-Shun Chang, Benjamin Foerster, Nicholas S. King, Mark W. Knight, Peter

Nordlander, Naomi J. Halas and Stephan Link, “Vivid, Full-Color Aluminum Plasmonic Pixels”,

, 8, 7630-7638, (2014).



University), Alejandro Manjavacas, Sukosin Thongrattanasiri, Jean-Jacques Greffet and F. Javier García de Abajo, “Graphene Optical-To-Thermal

Converter,

,

DOI: 10.1073/pnas.1415970111, (2014).



University), Yang Cao, Alejandro Manjavacas, Nicolas Large and Peter Nordlander, “Electron Energy-Loss Spectroscopy Calculation in Finite-

Difference Time-Domain Package”,

, 105, 211102(1-4), (2014).

ACS Photonics


University), Michael J. McClain, Andrea E. Schlather, Emilie Ringe, Nicholas S. King, Lifei Liu, Alejandro Manjavacas, Mark W. Knight, Ish

Kumar, Kenton H. Whitmire, Henry O. Everitt, Peter Nordlander and Naomi J. Halas, “Aluminum Nanocrystals”,

, 2, 369-375, (2015).

Nano Letters


University), F. Javier García de Abajo and Alejandro Manjavacas, “Plasmonics in Atomically Thin Materials”,

, 15, 2751-2755,

(2015).

Faraday Discussions

47718. Grant L-E-0001, ENDOWMENT IN CHEMISTRY AND RELATED SCIENCES, (University of Houston), Yaoguang Rong, Zhongjia Tang,

Yufeng Zhao, Xin Zhong, Swaminathan Venkatesan, Harrison Graham, Matthew Patton, Yan Jing, Arnold M. Guloy and Yan Yao, “Solvent

Engineering Towards Controlled Grain Growth in Perovskite Planar Heterojunction Solar Cells”,

, 178, 87-107,

(2015).

Nanoscale

47719. Grant L-E-0001, ENDOWMENT IN CHEMISTRY AND RELATED SCIENCES, (University of Houston), Zelang Jian, Mingbo Zheng,

Yanliang Liang, Xiaoxue Zhang, Saman Gheytani, Yucheng Lan, Yi Shi and Yan Yao, “Li3VO4 Anchored Graphene Nanosheets for Long-Life and

High-Rate Lithium-Ion Batteries”,

, 7, 10595-10599, (2015).


47720. Grant L-E-0001, ENDOWMENT IN CHEMISTRY AND RELATED SCIENCES, (University of Houston), Zelang Jian, Wenze Han,

Yanliang Liang, Yucheng Lan, Zheng Fang, Yong-Sheng Hu and Yan Yao, “Carbon-Coated Rhombohedral Li3V2(PO4)3 as Both Cathode and

Anode Materials for Lithium-Ion Batteries: Electrochemical Performance and Lithium Storage Mechanism”,

, 51, 229-231, (2015).


47721. Grant L-AU-0002, ENDOWMENT IN CHEMISTRY AND RELATED SCIENCES, (The University of Texas Health Science Center at

Houston), Vikas Yadav, Antonios Matsakas, Sabina Lorca and Vihang A. Narkar ,“PGC1β Activates an Antiangiogenic Program to Repress

Neoangiogenesis in Muscle Ischemia”,

, 2,

20231-20236, (2014).

Cell Reports, 8, 783-797, (2014).

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