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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.
| ISBN | 0582382106 | | Part volume | Leach:Molecular Modelling_p2 | | ISBN13 | 9780582382107
(What's this?) | | Volumes | 1 | | Publisher | Pearson Education Limited | | Weight (grammes) | 1290 | | Imprint | Prentice-Hall | | Published in | Harlow | | Format | Paperback | | Previous ISBN | 9780582239333 | | Publication date | 30 Jan 2001 | | Height (mm) | 234 | | Library of Congress | QD480.L43 | | Width (mm) | 172 | | DEWEY | 541.22015118 | | Spine width (mm) | 38 | | DEWEY edition | DC21 | | Academic level | Professional / Scholarly | | Pages | 784 | |
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| | | Preface to the Second Edition | | | | | | Preface to the First Edition | | | | | | Symbols and Physical Constants | | | | | | Acknowledgements | | | | 1 | | Useful Concepts in Molecular Modelling | | 1 | | 2 | | An Introduction to Computational Quantum Mechanics | | 26 | | 3 | | Advanced ab initio Methods, Density Functional Theory and Solid-state Quantum Mechanics | | 108 | | 4 | | Empirical Force Field Models: Molecular Mechanics | | 165 | | 5 | | Energy Minimisation and Related Methods for Exploring the Energy Surface | | 253 | | 6 | | Computer Simulation Methods | | 303 | | 7 | | Molecular Dynamics Simulation Methods | | 353 | | 8 | | Monte Carlo Simulation Methods | | 410 | | 9 | | Conformational Analysis | | 457 | | 10 | | Protein Structure Prediction, Sequence Analysis and Protein Folding | | 509 | | 11 | | Four Challenges in Molecular Modelling: Free Energies, Solvation, Reactions and Solid-state Defects | | 563 | | 12 | | The Use of Molecular Modelling and Chemoinformatics to Discover and Design New Molecules | | 640 | | | | Index | | 727 |
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