This important new edition is for graduate students studying Molecular Modelling, Computational Chemistry within Chemistry, Medicinal Chemistry and Biochemistry. Postgraduates and researchers in academia and in the chemical and pharmaceutical industries. This new edition introduces background theory and techniques of molecular modelling, also illustrates applications in studying physical, chemical and biological phenomena. It includes simple numerical examples and numerous explanatory figures and a colour plate section.
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.