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Molecular Modelling : Principles and Applications

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The new edition provides background theory in the techniques of molecular modeling, illustrated with applications from the physical, chemical and biological sciences. It includes simple numerical examples, numerous explanatory figures and a colour plate section. This book divide to 12 chapter. Chapter 1 is useful concepts in molecular modeling. Chapter 2 is an introduction to computational quantum mechanics. Chapter 3 is advanced ab initio methods, density functional theory and solid-state quantum mechanics. Chapter 4 is empirical force field models: molecular mechanics. Chapter 5 is energy minimization and related methods for exploring the energy surface. Chapter 6 is computer simulation methods. Chapter 7 is molecular dynamics simulation methods. Chapter 8 is monte carlo simulation methods. Chapter 9 is conformational analysis. Chapter 10 is protein structure prediction, sequence analysis and protein folding. Chapter 11 is four challenges in molecular modeling: free energies, solvation, reactions and solid-state defects. Chapter 12 is the use of molecular modeling and chemoinformatics to discover and design new molecules.

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Series Title

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Call Number

541.2-1 Lea M

Publisher

England : Pearson Education Limited., 2001

Collation

ed.2-cet.1. xxiii, 744 hal. : ilus. ; 24,5 cm Inde

Language

Indonesia

ISBN/ISSN

0582-38210-6

Classification

541.2-1 Lea M

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Edition

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