Reviews in Computational Chemistry, Volume 2

ISBN-13: 9780471188100 / Angielski / Twarda / 1996 / 544 str.

Lipkowitz; Donald B. Boyd; Kenny B. Lipkowitz

Opis

This second volume of the series 'Reviews in Computational Chemistry' explores new applications, new methodologies, and new perspectives. The topics covered include conformational analysis, protein folding, force field parameterizations, hydrogen bonding, charge distributions, electrostatic potentials, electronic spectroscopy, molecular property correlations, and the computational chemistry literature. Methodologies described include conformational search strategies, distance geometry, molecular mechanics, molecular dynamics, ab initio and semiempirical molecular orbital calculations, and quantitative structure-activity relationships (QSAR) using topological and electronic descriptors.

A compendium of molecular modeling software will help users select the computational tools they need. Each chapter in 'Reviews in Computational 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.

Spis treści

A Survey of Methods for Searching thr Conformational Space of Small and Medium–Sized Molecules (A. Leach).

Simplified Models for Understanding and Predicting Protein Structure (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 Molecular Electric 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 in Structure–Property Modeling (L. Hall and L. Kier).

The Electron–Topological Approach to the QSAR Problem (I. Bersuker and A. Dimoglo).

The Computational Chemistry Literature (D. Boyd).

Appendix: Compendium of Software for Molecular Modeling (D. Boyd).

Author Index.

Subject Index.