This important new edition is for postgraduate students of Chemistry, Medicinal Chemistry and Biochemistry studying Molecular Modelling and Computational Chemistry. The book will also be useful to researchers in academia and in the pharmaceutical and chemical industries and to those teaching or attending courses in molecular modelling.This new edition provides background theory in the techniques of molecular modelling, illustrated with applications form the physical, chemical and biological sciences. It includes simple numerical examples and numerous explanatory figures and a colour plate section. Key changes in this new edition* expanded coverage of materials science and solid-state modelling * extended chapter on drug design and chemoinformatics* new chapter on protein structure including bioinformatics* expanded coverage of Density Functional TheoryDr Andrew Leach is a Group Leader at Glaxo Wellcome Research and Development Limited and a Visiting Fellow at the Department of Chemistry, University of Southampton, UK