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Molecular Modelling: Principles and Applications


By: Andrew R Leach

595 pages, 20 col illus, figs

Prentice-Hall (Pearson Education)

Paperback | Jan 2001 | Edition: 2 | #116854 | ISBN: 0582382106
Availability: In stock
NHBS Price: £51.99 $68/€59 approx

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.

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