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Leach, Andrew R.

Molecular modelling : principles and applications / Andrew R. Leach. - 2nd edition - xxiv, 744 pages, [16] pages of plates : illustrations (some color) ; 24 cm.

Includes bibliographical references and index.

Useful concepts in molecular modelling -- An introduction to computational quantum mechanics -- Advanced ab initio methods, density functional theory and solid-state quantum mechanics -- Empirical force field models : molecular mechanics -- Energy minimisation and related methods for exploring the energy surface -- Computer simulation methods -- Molecular dynamics simulation methods -- Monte Carlo simulation methods -- Conformational analysis -- Protein structure prediction, sequence analysis and protein folding -- Four challenges in molecular modelling : free energies, solvation, reactions and solid-state defects -- The use of molecular modelling and chemoinformatics to discover and design new molecules

ISBN: 0582382106

Subjects--Topical Terms:
Molecular structure--Computer simulation.
Molecules--Models--Computer simulation.

LC Class. No.: QD480 / .L43 2001