Molecular Modelling : Principles and Applications 2e - LEACH, ANDREW R.

Molecular Modelling : Principles and Applications 2e

ANDREW R. LEACH

Yayınevi: Pearson Education

Yayın tarihi: 02/2001

ISBN: 9780582382107

İngilizce | 744 Sayfa |

Tür: Biyoloji-Genetik

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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 examples and explanatory figures.

Long Description

This important new edition is for postgraduate students of Chemistry, Medicinal Chemistry and Biochemistry studying Molecular Modelling and Computational Chemistry. The book will also be useful to researchers in academia and in the pharmaceutical and chemical industries and to those teaching or attending courses in molecular modelling.This new edition provides background theory in the techniques of molecular modelling, illustrated with applications form the physical, chemical and biological sciences. It includes simple numerical examples and numerous explanatory figures and a colour plate section. Key changes in this new edition* expanded coverage of materials science and solid-state modelling * extended chapter on drug design and chemoinformatics* new chapter on protein structure including bioinformatics* expanded coverage of Density Functional TheoryDr Andrew Leach is a Group Leader at Glaxo Wellcome Research and Development Limited and a Visiting Fellow at the Department of Chemistry, University of Southampton, UK

Table of Contents

PrefaceSymbols and physical constants1. Useful Concepts in Molecular Modelling2. An Introduction to Computational Quantum Mechanics3. Advanced AB Initio Methods, Density Functional Theory and Solid-State Quantum Mechanics4. Force Field Models: Molecular Mechanics5. Energy Minimisation and Related Methods for Exploring the Energy Surface6. Computer Simulation Methods7. Molecular Dynamics Simulation Methods8. Monte Carlo Simulation Methods9. Conformational Analysis10. Protein Structure Prediction, Sequence Analysis and Protein Folding11. Four Challenges in Molecular Modelling: Free Energies, Solvation, Reactions and Solid-State Defects12. The Use of Molecular Modelling and Chemoinformatics to Discover and Design New Molecules 102840

Assuming no prior MATLAB experience, this clear, easy-to-read book walks readers through the ins and outs of this powerful software for technical computing. MATLAB is presented gradually and in great detail, illustrated through computer screen shots and step-by-step tutorials.

Long Description

Assuming no prior MATLAB experience, this clear, easy-to-read book walks readers through the ins and outs of this powerful software for technical computing. MATLAB is presented gradually and in great detail, illustrated through computer screen shots and step-by-step tutorials, and applied in problems in mathematics, science and engineering.

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