The Fragment Molecular Orbital Method: Practical Applications to Large Molecular Systems.


Edited by D. G. Fedorov and K. Kitaura
CRC Press info for the book
This book has been reviewed by Prof Massa (City U. of New York)online review published in Int. J. Quant. Chem..
Click here to download a flyer from the publisher with a 15% discount!

Published: April 2009
312 pages, 110 b/w and 20 colour illustrations.
Contains a CD-ROM with software, practical examples and AppliGuide movies (made largely by M. Suenaga).
ISBN/ISSN 1420078488
Approximate price: 130 USD (12000 JPY)
Can be ordered at various on-line book stores.

Recommended to all FMO users and method developers!

Contents
  1. Introduction, by Kazuo Kitaura, and Dmitri G. Fedorov.
  2. Theoretical Background of the Fragment Molecular Orbital (FMO) Method and Its Implementation in GAMESS, by Dmitri G. Fedorov, and Kazuo Kitaura.
  3. Developments of FMO Methodology and Graphical User Interface in ABINIT-MP, by Tatsuya Nakano, Yuji Mochizuki, Akifumi Kato, Kaori Fukuzawa, Takeshi Ishikawa, Shinji Amari, Ikuo Kurisaki, and Shigenori Tanaka.
  4. Excited States of Photoactive Proteins by Configuration Interaction Studies, by Yuji Mochizuki, Tatsuya Nakano, Naoki Taguchi, and Shigenori Tanaka.
  5. The Fragment Molecular Orbital - Based Time-Dependent Density Functional Theory for Excited States in Large Systems, by Mahito Chiba, Dmitri G. Fedorov, and Kazuo Kitaura.
  6. FMO-MD An ab initio-Based Molecular Dynamics of Large Systems, by Yuto Komeiji.
  7. Application of FMO Method to Specific Molecular Recognition of Biomacromolecules, by Kaori Fukuzawa, Yuji Mochizuki, Tatsuya Nakano, and Shigenori Tanaka.
  8. Detailed Electronic Structure Studies Revealing the Nature of Protein-Ligand Binding, by Isao Nakanishi, Dmitri G. Fedorov, and Kazuo Kitaura.
  9. How Does FMO Method Help in Studying Viruses and Their Binding to Receptors? By Toshihiko Sawada, Tomohiro Hashimoto, Hiroaki Tokiwa, Tohru Suzuki, Hirofumi Nakano, Hideharu Ishida, Makoto Kiso, and Yasuo Suzuki
  10. FMO as a Tool for Structure-Based Drug Design, by Tomonaga Ozawa, Kosuke Okazaki, and Motohiro Nishio.
  11. Modeling Protein Environment in an Enzymatic Catalysis A Case Study of the Chorismate Mutase Reaction, by Toyokazu Ishida.