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. This book provides a detailed description of the techniques employed in molecular modeling and computational chemistry. The first part of the book covers the two major methods used to describe the interactions within a system (quantum mechanics and molecular mechanics). The second part then deals with techniques that use such energy models, including energy minimization, molecular dynamics, Monte Carlo simulations and conformational analysis. The author also discusses the use of more advanced modeling techniques such as the calculation of free energies and the simulation of chemical reactions. In addition he considers aspects of both chemoinformatics and bioinformatics and techniques that can be used to design new molecules with specific properties. Many of the topics are treated in considerable depth but the student is assumed to have only a basic knowledge of the relevant physical and chemical principles.