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Academic & Professional Books  Organismal to Molecular Biology  Biochemistry & Molecular Biology

Molecular Modelling Principles and Applications

By: Andrew R Leach
595 pages, 20 col illus, figs
Molecular Modelling
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  • Molecular Modelling ISBN: 9780582382107 Edition: 2 Paperback Jan 2001 In stock
Selected version: £51.99
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About this book

Overview of the two main methods used to describe interactions within a system.


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.

Customer Reviews

By: Andrew R Leach
595 pages, 20 col illus, figs
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