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內容簡介

　　This important new edition is for graduate students studying Molecular Modelling， Computational Chemistry within Chemistry， Medicinal Chemistry and Biochemistry. Postgraduates and researchers in academia and in the chemical and pharmaceutical industries. This new edition introduces background theory and techniques of molecular modelling， also illustrates applications in studying physical， chemical and biological phenomena. It includes simple numerical examples and numerous explanatory figures and a colour plate section.

目錄

Preface to the Second Edition
Preface to the First Edition
Symbols and Physical Constants
Acknowledgements
1 Useful Concepts in Molecular Modelling
1.1 Introduction
1.2 Coordinate Systems
1.3 Potential Energy Surfaces
1.4 Molecular Graphics
1.5 Surfaces
1.6 Computer Hardware and Software
1.7 Units of Length and Energy
1.8 The Molecular Modelling Literature
1.9 The Internet
1.10 Mathematical Concepts
Further Reading
References

2 An Introduction to Computational Quantum Mechanics
2.1 Introduction
2.2 One-electron Atoms
2.3 Polyelectronic Atoms and Molecules
2.4 Molecular Orbital Calculations
2.5 The Hartree-Fock Equations
2.6 Basis Sets
2.7 Calculating Molecular Properties Using ab initio Quantum Mechanics
2.8 Approximate Molecular Orbital Theories
2.9 Semi-empirical Methods
2.10 Hiickel Theory
2.11 Performance of Semi-empirical Methods
Appendix 2.1 Some Common Acronyms Used in Computational Quantum Chemistry
Further Reading
References

3 Advanced ab initio Methods， Density Functional Theory and Solid-state Quantum Mechanics
3.1 Introduction
3.2 Open-shell Systems
3.3 Electron Correlation
3.4 Practical Considerations When Performing ab initio Calculations
3.5 Energy Component Analysis
3.6 Valence Bond Theories
3.7 Density Functional Theory
3.8 Quantum Mechanical Methods for Studying the Solid State
3.9 The Future Role of Quantum Mechanics： Theory and Experiment
Working Together
Appendix 3.1 Alternative Expression for a Wavefunction Satisfying Bloch Function
Further Reading
References

4 Empirical Force Field Models： Molecular Mechanics
4.1 Introduction
4.2 Some General Features of Molecular Mechanics Force Fields
4.3 Bond Stretching
4.4 Angle Bending
4.5 Torsional Terms
4.6 Improper Torsions and Out-of-plane Bending Motions
4.7 Cross Terms： Class 1， 2 and 3 Force Fields
4.8 Introduction to Non-bonded Interactions
4.9 Electrostatic Interactions
4.10 Van der Waals Interactions
4.11 Many-body Effects in Empirical Potentials
4.12 Effective Pair Potentials
4.13 Hydrogen Bonding in Molecular Mechanics
4.14 Force Field Models for the Simulation of Liquid Water
4.15 United Atom Force Fields and Reduced Representations
4.16 Derivatives of the Molecular Mechanics Energy Function
4.17 Calculating Thermodynamic Properties Using a Force Field
4.18 Force Field Parametrisation
4.19 Transferability of Force Field Parameters
4.20 The Treatment of Delocalised 7r Systems
4.21 Force Fields for Inorganic Molecules
4.22 Force Fields for Solid-state Systems
4.23 Empirical Potentials for Metals and Semiconductors
Appendix 4.1 The Interaction Between Two Drude Molecules
Further Reading
References

5 Energy Minimisation and Related Methods for Exploring the Energy Surface
6 Computer Simulation Methods
7 Molecular Dynamics Simulation Methods
8 Monte Carlo Simulation Methods
9 Conformational Analysis
10 Protein Structure Prediction，Sequence Analysis and Protein Folding
11 Four Challenges in Molecular Modelling Free Energies，Solvation，Reactions and Solid-state Defects
12 The Use of Molecular Modeling and Chemoinformatics to Discover and Design New Molecules
Index

前言/序言

分子模擬的原理和應用（第2版）（英文版） 下載 mobi epub pdf txt 電子書

評分☆☆☆☆☆

雖說我有一版的，然而我看瞭一下這個二版也值得我掏腰包。

評分☆☆☆☆☆

建議有一定基礎的人購買

評分☆☆☆☆☆

沒有看完，正在學這一方麵，看完再做追評

評分☆☆☆☆☆

好書，印刷不錯

評分☆☆☆☆☆

各種計算方法的介紹，包括半經驗的，密度泛函，濛特卡洛等計算模擬方法的介紹

評分☆☆☆☆☆

服務質量都很棒，物超所值。

評分☆☆☆☆☆

東西收到瞭，很好哦，很喜歡，贊個！

評分☆☆☆☆☆

此用戶未填寫評價內容

評分☆☆☆☆☆

雖說書名為分子模擬的原理和應用，然而此書側重於原理而非應用，讀完你會對計算化學有較為深入的瞭解，但想要在分子模擬上知道更多的話，該書就不夠瞭。

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