Molecular Modelling Principles and Applications

ISBN-10: 0582382106

ISBN-13: 9780582382107

Edition: 2nd 2001 (Revised)

Authors: Andrew R. Leach

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Description:

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.
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Book details

List price: $190.00
Edition: 2nd
Copyright year: 2001
Publisher: Prentice Hall PTR
Publication date: 3/30/2001
Binding: Paperback
Pages: 784
Size: 6.75" wide x 9.00" long x 1.50" tall
Weight: 3.146
Language: English

Preface. Symbols and physical constants
Useful Concepts in Molecular Modelling
An Introduction to Computational Quantum Mechanics
Advanced AB Initio Methods, Density Functional Theory and Solid-State Quantum Mechanics
Force Field Models: Molecular Mechanics
Energy Minimisation and Related Methods for Exploring the Energy Surface
Computer Simulation Methods
Molecular Dynamics Simulation Methods
Monte Carlo Simulation Methods
Conformational Analysis
Protein Structure Prediction, Sequence Analysis and Protein Folding
Four Challenges in Molecular Modelling: Free Energies, Solvation, Reactions and Solid-State Defects
The Use of Molecular Modelling and Chemoinformatics to Discover and Design New Molecules
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