We specialize in hard to find items
All Categories
Molecular Modelling: Principles and Applications
Share Tweet
*Price and Stocks may change without prior notice
*Packaging of actual item may differ from photo shown
- Electrical items MAY be 110 volts.
- 7 Day Return Policy
- All products are genuine and original
About Molecular Modelling: Principles And Applications
Product 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. From the Back Cover 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 Theory Dr 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 About the Author Dr. Andrew Leach is a Group Leader in Computational Chemistry and Informatics at Glaxo Wellcome Research and Development. Excerpt. © Reprinted by permission. All rights reserved. Preface to the Second Edition The impetus for this second edition is a desire to include some of the new techniques that have emerged in recent years and also extend the scope of the book to cover certain areas that were under-represented (even neglected) in the first edition. In this second volume there are three topics that fall into the first category (density functional theory, bioinformatics/protein structure analysis and chemoinformatics) and one main area in the second category (modelling of the solid state). In addition, of course, a new edition provides an opportunity to take a critical view of the text and to re-organise and update the material. Thus whilst much remains from the first edition, and this second book follows much the same path through the subject, readers familiar with the first edition will find some changes which I hope they will agree are for the better. As with the first edition we initially consider quantum mechanics, but this is now split into two chapters. Thus Chapter 2 provides an introduction to the ab initio and semi-empirical approaches together with some examples of the uses of quantum mechanics. Chapter 3 covers more advanced aspects of the ab initio approach, density functional theory and the particular problems of the solid state. Molecular mechanics is the subject of Chapter 4 and then in Chapter 5 we consider energy minimisation and other 'static' techniques. Chapters 6, 7 and 8 deal with the two main simulation methods (molecular dynamics and Monte Carlo). Chapter 9 is devoted to the conformational analysis of 'small' molecules but also includes some topics (e.g. cluster analysis, principal components analysis) that are widely used in informatics. In Chapter 10 the problems of protein structure prediction and protein folding are considered; this chapter also contains an introduction to some of the more widely used methods in bioinformatics. In Chapter 11 we draw upon material from the previous chapters in a discussion of free energy calculations, continuum solvent models, and methods for simulating chemical reactions and defects in solids. Finally, Chapter 12 is concerned with modelling and
