分子模拟的原理和应用

出版时间：2003  出版社：世界图书出版公司  作者：A. R. Leach  页数：744  
Tag标签：无  

内容概要

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.

书籍目录

Preface to the Second EditionPreface to the First EditionSymbols and Physical ConstantsAcknowledgements1 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  References2 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  References3 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 ExperimentWorking Together                        Appendix 3.1  Alternative Expression for a Wavefunction Satisfying Bloch Function  Further Reading  References4 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  References5 Energy Minimisation and Related Methods for Exploring the Energy Surface6 Computer Simulation Methods7 Molecular Dynamics Simulation Methods8 Monte Carlo Simulation Methods9 Conformational Analysis10 Protein Structure Prediction,Sequence Analysis and Protein Folding11 Four Challenges in Molecular Modelling Free Energies,Solvation,Reactions and Solid-state Defects12 The Use of Molecular Modeling and Chemoinformatics to Discover and Design New MoleculesIndex

用户评论 (总计32条)

•   This important new edition is for graduate students studying Molecular Modelling, ***putational 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.This important new edition is for graduate students studying Molecular Modelling, ***putational 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.This important new edition is for graduate students studying Molecular Modelling, ***putational 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.This important new edition is for graduate students studying Molecular Modelling, ***putational 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.
•   分子模拟的经典著作！
•   这本书是我在瑞典读书的课程教材，内容写的不错的。在亚马逊上买原版要将近800多人民币，有影印版太好了！
•   挺好的吧，不错
•   不错哦 挺好使的
•   内容还没有看 质量还可以啊 比想象中的好多了
•   化学家写的关于计算的书籍。对于学物理的人，也有参考价值！
•   很好的书 通俗易懂
•   内容很多，可以有针对性的看。。会有很大收获。。
•   当时觉得贵，犹豫了一下，还是买了，
  感觉真的很值，印刷质量也不错
  字体小点，内容很经典
  推荐
•   书的内容很好，印刷和纸张的质量很差，不知能不能换本质量好些的，以前看过别人的质量很好的......
•   找了很久的英文原版，看着特别舒心！
•   物流很快，书很不错，质量很好
•   一次买了四本，给学生好好看看。
•   经典的分子模拟书籍
•   计算机模拟分子的书，主要是物理和计算机的知识。这个东西要结构化学好，而且这个方向也很热，缺点就是字太小，世图影印的通病
•   这本书总体来说是很不错的，惊叹于作者对分子模拟深厚的理解，发现陈正隆的《分子模拟的理论和实践》这本书中很多都是借鉴这本书的。感觉此书写的很详细，从浅入手，由浅入深，比较适合像我现在刚刚进入，有过一定阅读量的人阅读，由于是英文的，所以还存在一些难度。书的缺定就是字太小了，感觉看的时间长了眼睛不舒服，还有就是书太厚了，不便于翻阅。其他方面都很好。
•   原文书不错，内容好，很满意
•   书很有用，虽然全是英文看着有点费劲，但写的很不错
•   别人推荐的书,同时当当网又便宜,正在阅读中，详细的书评接续中........
•   内容很好，全面，由浅入深。但纸张和印刷质量不好，像盗版。
•   价格便宜，也是原版的
•   这本书的内容是很好的，但印刷质量不好，字也太小
•   书的封面质量不是太好！
•   书是老师要求的 影印版，字很小 书到的时候 有破损 心疼
•   还没有读，感觉书的内容很翔实，对这方面是新生，希望能有所帮助。
•   经典的就是好！！！
•   书的内容不错，基本还可以 但是当当网发货书的封面感觉有些旧
•   字体确实非常小 有些图不清晰
•   原来是关于生物信息的，不过里面关于Monte-Carlo法的应用还是可以看看的
•   等了两个星期没见来
•   就是盗版的书，价格还当正版卖哎～～上上当当