Lipkowitz / Boyd Reviews in Computational Chemistry / Reviews in Computational Chemistry, Volume 2

1. Auflage 2009
ISBN: 978-0-470-12606-6
Verlag: John Wiley & Sons
Format: PDF
Kopierschutz: 0 - No protection

E-Book, Englisch, Band 2, 544 Seiten, E-Book

Reihe: Reviews in Computational Chemistry

This second volume of the series 'Reviews in ComputationalChemistry' explores new applications, new methodologies, and newperspectives. The topics covered include conformational analysis,protein folding, force field parameterizations, hydrogen bonding,charge distributions, electrostatic potentials, electronicspectroscopy, molecular property correlations, and thecomputational chemistry literature. Methodologies described includeconformational search strategies, distance geometry, molecularmechanics, molecular dynamics, ab initio and semiempiricalmolecular orbital calculations, and quantitative structure-activityrelationships (QSAR) using topological and electronic descriptors.
A compendium of molecular modeling software will help users selectthe computational tools they need. Each chapter in 'Reviews inComputational Chemistry' serves as a brief tutorial for organic,physical, pharmaceutical, and biological chemists new to the field.Practitioners will be interested in the recent advances.

Autoren/Hrsg.

Lipkowitz, Kenny B.

Boyd, Donald B.

Inhaltsverzeichnis

A Survey of Methods for Searching thr Conformational Space of Smalland Medium-Sized Molecules (A. Leach).
Simplified Models for Understanding and Predicting ProteinStructure (J. Troyer and F. Cohen).
Moleculaar Mechanics: The Art and Science of Parameterization (J.Bowen and N. Allinger).
New Approaches to Empirical Force Fields (U. Dinur and A.Hagler).
Calculating the Properties of Hydrogen Bonds by ab Initio Methods(S. Scheiner).
Net Atomic Charge and Multiple Models for the ab Initio MolecularElectric Potential (D. Williams).
Molecular Electrostatic Potentials and Chemical Reactivity (P.Politzer and J. Murray).
Semiempirical Molecular Orbital Methods (M. Zerner).
The Molecular Connectivity Chi Indexes and Kappa Shape Indexes inStructure-Property Modeling (L. Hall and L. Kier).
The Electron-Topological Approach to the QSAR Problem (I. Bersukerand A. Dimoglo).
The Computational Chemistry Literature (D. Boyd).
Appendix: Compendium of Software for Molecular Modeling (D.Boyd).
Author Index.
Subject Index.