9781420078480

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

by ;
  • ISBN13:

    9781420078480

  • ISBN10:

    1420078488

  • Edition: 1st
  • Format: Hardcover
  • Copyright: 2009-05-14
  • Publisher: CRC Press

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Supplemental Materials

What is included with this book?

Summary

Considered a promising alternative for modeling large molecules of biochemical interest, the fragment molecular orbital method (FMO) shows great promise when applied to any number of biochemical problems, especially in drug design, protein-ligand binding, enzyme reactivity, and light-driven processes. This handbook, written by the inventors of the process, makes FMO accessible. The authors present the necessary foundation material in a way that the general scientist will understand and demonstrate applications to biochemical studies that emphasize practical aspects of performing actual simulations. The text pays some attention to FMO-enabled software. An attached CD-ROM will allow scientists to perform calculations.

Table of Contents

Editorsp. vii
Contributorsp. ix
Introductionp. 1
Theoretical Background of the Fragment Molecular Orbital (FMO) Method and Its Implementation in Gamessp. 5
Developments of FMO Methodology and Graphical User Interface in Abinit-Mpp. 37
Excited States of Photoactive Proteins by Configuration Interaction Studiesp. 63
The Fragment Molecular Orbital-Based Time-Dependent Density Functional Theory for Excited States in Large Systemsp. 91
FMO-MD: An Ab Initio-Based Molecular Dynamics of Large Systemsp. 119
Application of the FMO Method to Specific Molecular Recognition of Biomacromoleculesp. 133
Detailed Electronic Structure Studies Revealing the Nature of Protein-Ligand Bindingp. 171
How Does the FMO Method Help in Studying Viruses and Their Binding to Receptors?p. 193
FMO as a Tool for Structure-Based Drug Designp. 217
Modeling a Protein Environment in an Enzymatic Catalysis: A Case Study of the Chorismate Mutase Reactionp. 245
Indexp. 269
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