Molecular Modelling: Principles and Applications

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Longman, Jan 1, 1996 - Chemical models - 595 pages
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A broad and practical introduction to the major techniques employed in molecular modelling and computational chemistry. Split into two parts, the first covers the two major methods used to describe the interactions within a system - quantum mechanics and molecular mechanics. The second deals with the techniques that use such energy models, including minimisation, molecular dynamics, Monte Carlo simulations and conformational analysis.Molecular Modelling also discusses the use of more advanced methods, such as the calculation of free energies, simulation of chemical reactions and the use of database searching to design new molecules. Visit the accompanying website now at http://www.booksites.net/leach .

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Contents

Useful Concepts in Molecular Modelling
1
Quantum Mechanical Models
25
Molecular Mechanics
131
Copyright

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About the author (1996)

Dr. Andrew Leach" is a Group Leader in Computational Chemistry and Informatics at Glaxo Wellcome Research and Development.

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