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Editorial Reviews
Book Info
Provides a broad introduction to the techniques employed in molecular modeling and computational chemistry. The first part covers quantum mechanics and the second deals with the energy models such as minimization, molecular dynamics and Monte Carlo simulations. Paper.
From the Back Cover
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Provides a broad introduction to the techniques employed in molecular modeling and computational chemistry. The first part covers quantum mechanics and the second deals with the energy models such as minimization, molecular dynamics and Monte Carlo simulations. Paper.
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
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22
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- Molecular Simulation of Fluids by Sadus on page 15, page 212, and Back Matter
- Nanofuture: What's Next For Nanotechnology by J. Storrs Hall in Back Matter (1), and Back Matter (2)
- Modeling Chemical Systems Using Cellular Automata by Lemont B. Kier on page 8
- Computer Aided Property Estimation for Process and Product Design: Computers Aided Chemical Engineering, Volume 19 (Computer Aided Chemical Engineering) by Georgios M. Kontogeorgis on page 309
- Numerical Computer Methods, Part D, Volume 383 (Methods in Enzymology) by Ludwig Brand on page 98
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