| 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 |
Format: Textbook Paperback, 2nd ed., 7
