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RECORD NUMBER: 21 OF 29

Main Title Molecular modelling : principles and applications /
Author Leach, Andrew R.
Publisher Prentice Hall,
Year Published 2001
Stock Number 20823
OCLC Number 45008511
ISBN 0582382106; 9780582382107
Subjects Molecular structure--Computer simulation ; Molecules--Models--Computer simulation ; Models, Molecular ; Kwantummechanica ; Fysische informatica ; Elektronenbanen ; Computersimulaties ; Conformatieanalyse ; Farmacochemie ; Modelagem molecular ; Estrutura molecular (química teórica) ; Molcula (simulaðcäao computacional) ; Structure molculaire ; Simulation par ordinateur ; Molcule ; Modélisation molculaire ; Structure mol eculaire--Simulation par ordinateur ; Mol ecules--Mod eles--Simulation par ordinateur
Holdings
Library Call Number Additional Info Location Last
Modified
Checkout
Status
EKBM  QD480.L43 2001 Research Triangle Park Library/RTP, NC 06/06/2003
ELBM  QD480.L43 2001 AWBERC Library/Cincinnati,OH 09/07/2023
Edition 2nd ed.
Collation xxiv, 744 pages, 16 unnumbered pages of plates : illustrations (some color) ; 24 cm
Notes
Includes bibliographical references and index.
Contents Notes
Useful concepts in molecular modelling -- An introduction to computational quantum mechanics -- Advanced ab initio methods, density functional theory and solid-state quantum mechanics -- Empirical force field models : molecular mechanics -- Energy minimisation and related methods for exploring the energy surface -- Computer simulation methods -- Molecular dynamics simulation methods -- Monte Carlo simulation methods -- Conformational analysis -- Protein structure prediction, sequence analysis and protein folding -- Four challenges in molecular modelling : free energies, solvation, reactions and solid-state defects -- The use of molecular modelling and chemoinformatics to discover and design new molecules. This book provides a detailed description of the techniques employed in molecular modeling and computational chemistry. The first part of the book covers the two major methods used to describe the interactions within a system (quantum mechanics and molecular mechanics). The second part then deals with techniques that use such energy models, including energy minimization, molecular dynamics, Monte Carlo simulations and conformational analysis. The author also discusses the use of more advanced modeling techniques such as the calculation of free energies and the simulation of chemical reactions. In addition he considers aspects of both chemoinformatics and bioinformatics and techniques that can be used to design new molecules with specific properties. Many of the topics are treated in considerable depth but the student is assumed to have only a basic knowledge of the relevant physical and chemical principles.