Molecular modelling : principles and applications / Andrew R. Leach.

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