Molecular modelling : principles and applications
著者
書誌事項
Molecular modelling : principles and applications
Longman, c1996
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内容説明・目次
内容説明
A broad and practical introduction to the major techniques employed in molecular modelling and computational chemistry. Split into two parts, the first covers the two major methods used to describe the interactions within a system - quantum mechanics and molecular mechanics. The second deals with the techniques that use such energy models, including minimisation, molecular dynamics, Monte Carlo simulations and conformational analysis.Molecular Modelling also discusses the use of more advanced methods, such as the calculation of free energies, simulation of chemical reactions and the use of database searching to design new molecules. Visit the accompanying website now at http://www.booksites.net/leach.
目次
*Preface *Acknowledgements *Molecular Modelling: Definitions, Historical Background and Some Introductory Concepts *Quantum Mechanical Model *Empirical Force Field Models: Molecular Mechanics *Energy Minimization and Other Methods for Exploring the Energy Surface *An Introduction to Computer Simulation Methods *Molecular Dynamics *Monte Carlo Simulation Methods *Conformational Analysis *Three Challenges in Molecular Modelling: Free Energies, Solvation and Simulating Reactions *The Use of Molecular Modelling to Discover and Design New Molecules
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