| | | Preface to the Second Edition | | |
| | | Preface to the First Edition | | |
| | | Symbols and Physical Constants | | |
| | | Acknowledgements | | |
| 1 | | Useful Concepts in Molecular Modelling | | 1 |
| 2 | | An Introduction to Computational Quantum Mechanics | | 26 |
| 3 | | Advanced ab initio Methods, Density Functional Theory and Solid-state Quantum Mechanics | | 108 |
| 4 | | Empirical Force Field Models: Molecular Mechanics | | 165 |
| 5 | | Energy Minimisation and Related Methods for Exploring the Energy Surface | | 253 |
| 6 | | Computer Simulation Methods | | 303 |
| 7 | | Molecular Dynamics Simulation Methods | | 353 |
| 8 | | Monte Carlo Simulation Methods | | 410 |
| 9 | | Conformational Analysis | | 457 |
| 10 | | Protein Structure Prediction, Sequence Analysis and Protein Folding | | 509 |
| 11 | | Four Challenges in Molecular Modelling: Free Energies, Solvation, Reactions and Solid-state Defects | | 563 |
| 12 | | The Use of Molecular Modelling and Chemoinformatics to Discover and Design New Molecules | | 640 |
| | | Index | | 727 |