15% Discount - 産業技術総合研究所 · Chapter 1: Introduction; Kazuo Kitaura and Dmitri G....
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FEATURES • Focuses on practical guidelines for those who wish to apply the FMO method • Includes a CD-ROM with data samples and application software • Collects information found scattered in the literature and in software manuals • Offers the expertise of the authors who are co-inventors of the FMO method CONTENTS Chapter 1: Introduction; Kazuo Kitaura and Dmitri G. Fedorov Chapter 2: Theoretical Background of the Fragment Molecular Orbital (FMO) Method and Its Implementation in GAMESS; Dmitri G. Fedorov and Kazuo Kitaura Chapter 3: Developments of FMO Methodology and Graphical User Interface in ABINIT-MP; Tatsuya Nakano, Yuji Mochizuki, Akifumi Kato, Kaori Fukuzawa, Takeshi Ishikawa, Shinji Amari, Ikuo Kurisaki, and Shigenori Tanaka Chapter 4: Excited States of Photoactive Proteins by Configuration Interaction Studies; Yuji Mochizuki, Tatsuya Nakano, Naoki Taguchi, and Shigenori Tanaka Chapter 5: The Fragment Molecular Orbital–Based Time- Dependent Density Functional Theory for Excited States in Large Systems; Mahito Chiba, Dmitri G. Fedorov, and Kazuo Kitaura Chapter 6: FMO-MD: An Ab Initio-Based Molecular Dynamics of Large Systems; Yuto Komeiji Chapter 7: Application of the FMO Method to Specific Molecular Recognition of Biomacromolecules; Kaori Fukuzawa,Yuji Mochizuki, Tatsuya Nakano, and Shigenori Tanaka See reverse side for continuation of Contents, About The Authors and ordering information Catalog no. 78488, April 2009, 288 pp. ISBN: 978-1-4200-7848-0 $129.95 / £78.99 $110.46 / £67.14 with promo code 78488 FL Practical Advice and Real Examples from the Method’s Developers Answering the need to facilitate quantum-chemical calcula- tions of systems with thousands of atoms, Kazuo Kitaura and his coworkers developed the Fragment Molecular Orbital (FMO) method in 1999. Today, the FMO method can be applied to the study of whole proteins and protein–ligand interactions, and is extremely effective in calculating the properties of biological systems and molecular clusters. Providing a unique and accessible approach, The Fragment Molecular Orbital Method: Practical Applications to Large Molecular Systems is for those researchers eager to obtain useful information from electronic structure calculations of large systems, and for those who wish to know what can be elucidated with the calculations at present and in the near future. The text emphasizes the practical aspects, with as little mathematical detail as possible and in language that is easy to understand. CD-ROM Included! The free modeling software Facio, in which FMO-related functions are implemented, is provided on the accompanying CD-ROM, which also provides input file samples, usage hints, annotated output from typical calculations, easy-to- follow tutorial material, and AppliGuide movies that show the sequence of mouse operations for data processing. The book encourages readers to perform their own calcula- tions — describing the features of the freely available FMO programs (GAMESS and ABINIT-MP) and reviewing many successful applications of the FMO method to practical problems. Filled with practical advice from the inventors of the method and from world-renowned contributors, this reference provides general scientists with the foundation required to use FMO computational methods in a wide range of biomolecular applications, including drug design, pro- tein–ligand binding, enzyme reactivity, and light-driven processes. Developers interested in extending FMO capabilities or in advancing their own methods will find sufficient information and mathematical detail to encourage method development. 15% Discount when you enter promo code 397EC at checkout 15% Discount when you enter promo code 397EC at checkout
Transcript of 15% Discount - 産業技術総合研究所 · Chapter 1: Introduction; Kazuo Kitaura and Dmitri G....
FEATURES• Focuses on practical guidelines for those who wish to apply
the FMO method• Includes a CD-ROM with data samples and application
software• Collects information found scattered in the literature and in
software manuals• Offers the expertise of the authors who are co-inventors of
the FMO method
CONTENTSChapter 1: Introduction; Kazuo Kitaura and Dmitri G. FedorovChapter 2: Theoretical Background of the Fragment
Molecular Orbital (FMO) Method and Its Implementationin GAMESS; Dmitri G. Fedorov and Kazuo Kitaura
Chapter 3: Developments of FMO Methodology andGraphical User Interface in ABINIT-MP; Tatsuya Nakano,Yuji Mochizuki, Akifumi Kato, Kaori Fukuzawa,Takeshi Ishikawa, Shinji Amari, Ikuo Kurisaki, andShigenori Tanaka
Chapter 4: Excited States of Photoactive Proteins byConfiguration Interaction Studies; Yuji Mochizuki,Tatsuya Nakano, Naoki Taguchi, and Shigenori Tanaka
Chapter 5: The Fragment Molecular Orbital–Based Time-Dependent Density Functional Theory for Excited States in Large Systems; Mahito Chiba, Dmitri G. Fedorov, andKazuo Kitaura
Chapter 6: FMO-MD: An Ab Initio-Based MolecularDynamics of Large Systems; Yuto Komeiji
Chapter 7: Application of the FMO Method to SpecificMolecular Recognition of Biomacromolecules; Kaori Fukuzawa, Yuji Mochizuki, Tatsuya Nakano, andShigenori Tanaka
See reverse s ide for cont inuat ion of Contents ,About The Authors and order ing informat ion
Catalog no. 78488, April 2009, 288 pp.ISBN: 978-1-4200-7848-0
$129.95 / £78.99$110.46 / £67.14 with promo code
78488 FL
Practical Advice and Real Examples from the Method’s DevelopersAnswering the need to facilitate quantum-chemical calcula-tions of systems with thousands of atoms, Kazuo Kitaura andhis coworkers developed the Fragment Molecular Orbital(FMO) method in 1999. Today, the FMO method can beapplied to the study of whole proteins and protein–ligandinteractions, and is extremely effective in calculating theproperties of biological systems and molecular clusters.
Providing a unique and accessible approach, The FragmentMolecular Orbital Method: Practical Applications toLarge Molecular Systems is for those researchers eager to obtain useful information from electronic structure calculations of large systems, and for those who wish toknow what can be elucidated with the calculations at presentand in the near future. The text emphasizes the practicalaspects, with as little mathematical detail as possible and inlanguage that is easy to understand.
CD-ROM Included!
The free modeling software Facio, in which FMO-relatedfunctions are implemented, is provided on the accompanyingCD-ROM, which also provides input file samples, usagehints, annotated output from typical calculations, easy-to-follow tutorial material, and AppliGuide movies that showthe sequence of mouse operations for data processing.
The book encourages readers to perform their own calcula-tions — describing the features of the freely available FMOprograms (GAMESS and ABINIT-MP) and reviewing manysuccessful applications of the FMO method to practicalproblems. Filled with practical advice from the inventors ofthe method and from world-renowned contributors, this reference provides general scientists with the foundationrequired to use FMO computational methods in a wide rangeof biomolecular applications, including drug design, pro-tein–ligand binding, enzyme reactivity, and light-drivenprocesses.
Developers interested in extending FMO capabilities or inadvancing their own methods will find sufficient informationand mathematical detail to encourage method development.
15% Discountwhen you enter promo code
397EC at checkout
15% Discountwhen you enter promo code
397EC at checkout
78488 FL.qxd 5/21/09 7:56 AM Page 1
CONTENTS continued... About The Authors
Chapter 8: Detailed ElectronicStructure Studies Revealing theNature of Protein–Ligand Binding;Isao Nakanishi, Dmitri G. Fedorov,and Kazuo Kitaura
Chapter 9: How Does the FMO Method Help in Studying Viruses and Their Binding to Receptors?; Toshihiko Sawada, TomohiroHashimoto, Hiroaki Tokiwa,Tohru Suzuki, Hirofumi Nakano,Hideharu Ishida, Makoto Kiso,and Yasuo Suzuki
Chapter 10: FMO as a Tool forStructure-Based Drug Design;Tomonaga Ozawa, Kosuke Okazaki,and Motohiro Nishio
Chapter 11: Modeling a ProteinEnvironment in an EnzymaticCatalysis: A Case Study of theChorismate Mutase Reaction;Toyokazu Ishida
Index
Dmitri G. Fedorov received his M.S. inquantum chemistry from St. PetersburgState University in Russia in 1993. He was awarded a Ph.D. in physicalchemistry at Iowa State University in1999, working under the guidance ofMark Gordon. He spent 2 years at theUniversity of Tokyo as a Japan Societyfor the Promotion of Science (JSPS)Postdoctoral Research Fellow, where heworked with Kimihiko Hirao. He thenmoved to the Research Institute forComputational Sciences (RICS) at theNational Institute of AdvancedIndustrial Science and Technology(AIST) in Japan in 2002, where he iscurrently employed as senior researchscientist. Dr. Fedorov’s research inter-ests include the relativistic effects inchemistry as well as the quantum-mechanical method development fordescribing large systems, such as proteins.
Kazuo Kitaura received his Ph.D. inquantum chemistry in 1976 from OsakaCity University. After working in Japanas a research associate at the Institutefor Molecular Science and Osaka CityUniversity, he became associate profes-sor in 1989 at the Institute for MolecularScience. In 1993, Dr. Kitaura wasappointed professor at Osaka PrefectureUniversity. In 2001, he moved to theResearch Institute for ComputationalSciences at AIST, where he served asgroup leader and director, and ispresently the principal research scien-tist. Since 2006, he has also been a pro-fessor at the School of PharmaceuticalSciences, Kyoto University. Dr. Kitaura’sresearch interests include intermolecu-lar interactions, structure and reactivityof transition metal complexes, and electronic structure theory for largemolecules and molecular clusters.
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78488 FL.qxd 5/21/09 7:57 AM Page 2
