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Molecular modelling : principles and applications

Author: Andrew R Leach
Publisher: Harlow, England ; New York : Prentice Hall, 2001.
Edition/Format:   Print book : English : 2nd edView all editions and formats
Summary:
This book provides a detailed description of the techniques employed in molecular modeling and computational chemistry. The first part of the book covers the two major methods used to describe the interactions within a system (quantum mechanics and molecular mechanics). The second part then deals with techniques that use such energy models, including energy minimization, molecular dynamics, Monte Carlo simulations  Read more...
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Document Type: Book
All Authors / Contributors: Andrew R Leach
ISBN: 0582382106 9780582382107
OCLC Number: 45008511
Description: xxiv, 744 pages, 16 unnumbered pages of plates : illustrations (some color) ; 24 cm
Contents: Useful concepts in molecular modelling --
An introduction to computational quantum mechanics --
Advanced ab initio methods, density functional theory and solid-state quantum mechanics --
Empirical 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.
Responsibility: Andrew R. Leach.

Abstract:

Introducing the background theory and techniques of molecular modelling, this text also illustrates applications in studying physical, chemical and biological phenomena. It includes simple numerical  Read more...

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