1. Useful concepts in molecular modelling 1; 2. Quantum mechanical models 25; 3. Empirical force field models: molecular mechanics 131; 4. Energy minimisation and related methods for exploring the energy surface 211; 5. Computer simulation methods 261; 6. Molecular dynamics simulation methods 313; 7. Monte Carlo simulation methods 371; 8. Conformational analysis 413; 9.
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Three challenges in molecular modelling: free energies, solvation and simulating reactions 481; 10. The use of molecular modelling to discover and design new moleculaes 543; Index 587.
