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.
目录
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
