| Compilation | Dmitri Fedorov, RICS, AIST, Tsukuba, Japan; Kazuo Kitaura, Kyoto University, Japan Co-authored by Kaori Fukuzawa;Akifumi Kato |
|---|---|
| Publication | CRC Press |
| Publication date | May 14, 2009 |
| Price | $129.95 |
| ISBN-13 | 978-1420078480 |
Editors
Contributors
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
Chapter 8: Detailed Electronic Structure Studies Revealing the Nature 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, Tomohiro Hashimoto, Hiroaki Tokiwa, Tohru Suzuki, Hirofumi Nakano, Hideharu Ishida, Makoto Kiso, and Yasuo Suzuki
Chapter 10: FMO as a Tool for Structure-Based Drug Design
; Tomonaga Ozawa, Kosuke Okazaki, and Motohiro Nishio
Chapter 11: Modeling a Protein Environment in an Enzymatic Catalysis: A Case Study of the Chorismate Mutase Reaction
; Toyokazu Ishida
Index
