Preface.
Symbols and physical constants.
1. Useful Concepts in Molecular Modelling.
2. An Introduction to Computational Quantum Mechanics.
3. Advanced AB Initio Methods, Density Functional Theory and
Solid-State Quantum Mechanics.
4. Force Field Models: Molecular Mechanics.
5. Energy Minimisation and Related Methods for Exploring the Energy
Surface.
6. Computer Simulation Methods.
7. Molecular Dynamics Simulation Methods.
8. Monte Carlo Simulation Methods.
9. Conformational Analysis.
10. Protein Structure Prediction, Sequence Analysis and Protein
Folding.
11. Four Challenges in Molecular Modelling: Free Energies,
Solvation, Reactions and Solid-State Defects.
12. The Use of Molecular Modelling and Chemoinformatics to Discover
and Design New Molecules.
Dr. Andrew Leach is a Group Leader in Computational Chemistry and Informatics at Glaxo Wellcome Research and Development.
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