Molecular modelling : principles and applications

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Molecular modelling : principles and applications / Andrew R. Leach

版:: 2nd ed
資料種別:: 図書
出版情報:: Harlow ; Tokyo : Pearson Education, 2001
形態:: xxiii, 744 p., [16] p. of plates ; 24 cm
著者名:: Leach, Andrew R. <DA10538432>
ISBN:: 9780582382107 [0582382106]
書誌ID:: BA5293796X

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注記:

Includes bibliographical references and index

主題:

化学構造．分子構造

言語:

英語

目次情報:

Preface. Symbols and physical constants

Useful Concepts in Molecular Modelling / 1：

An Introduction to Computational Quantum Mechanics / 2：

Advanced AB Initio Methods, Density Functional Theory and Solid-State Quantum Mechanics / 3：

Force Field Models: Molecular Mechanics / 4：

Energy Minimisation and Related Methods for Exploring the Energy Surface / 5：

Computer Simulation Methods / 6：

Molecular Dynamics Simulation Methods / 7：

Monte Carlo Simulation Methods / 8：

Conformational Analysis / 9：

Protein Structure Prediction, Sequence Analysis and Protein Folding / 10：

Four Challenges in Molecular Modelling: Free Energies, Solvation, Reactions and Solid-State Defects / 11：

The Use of Molecular Modelling and Chemoinformatics to Discover and Design New Molecules / 12：

Preface. Symbols and physical constants

Useful Concepts in Molecular Modelling / 1：

An Introduction to Computational Quantum Mechanics / 2：

Advanced AB Initio Methods, Density Functional Theory and Solid-State Quantum Mechanics / 3：

Force Field Models: Molecular Mechanics / 4：

Energy Minimisation and Related Methods for Exploring the Energy Surface / 5：

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