{"product_id":"reviews-in-computational-chemistry-volume-17-hardback-9780471398455","title":"Reviews in Computational Chemistry, Volume 17 (Hardback) 9780471398455","description":"\u003cfont face=\"Georgia\"\u003e\r\n\u003cp\u003e\u003cfont size=\"6\"\u003eReviews in Computational Chemistry, Volume 17\u003c\/font\u003e\u003cbr\u003e\r\n\r\n\r\n\r\n\r\n\r\n\u003c\/p\u003e\n\u003cp\u003e\u003cfont size=\"4\"\u003eKenny B. Lipkowitz (Edited by), KB Lipkowitz (Author), Donald B. Boyd (Edited by)\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e9780471398455, Wiley\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003eHardback, published 11 December 2001\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e432 pages\u003cbr\u003e24.1 x 16 x 2.5 cm, 0.712 kg\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\r\n\r\n\u003cp align=\"justify\"\u003e\u003cem\u003e\u003cfont size=\"3\"\u003e\"...true to the spirit of most of the collection, covering a diversity of aspects in computational chemistry...particularly valuable to those involved in computer-aided drug design.\" (Journal of Medicinal Chemistry, Vol. 45, No. 10)\u003c\/font\u003e\u003c\/em\u003e\u003c\/p\u003e\r\n\r\n\u003cp align=\"justify\"\u003e\u003cstrong\u003e\u003cfont size=\"3\"\u003eIn fast allen Bereichen der Wissenschaft der Moleküle - von der organischen über die anorganische, medizinische, physikalische und biologische bis zur analytischen Chemie - spielen moderne Rechenmethoden eine immer wichtigere Rolle. An Einsteiger und erfahrene Fachleute gleichermaßen wendet sich diese erfolgreiche und praxiserprobte Reihe, die Algorithmen aus der Quantenchemie, der Molekülmechanik und -dynamik sowie der QSAR erfasst. Die Methoden werden mit theoretischem Hintergrund, Hinweisen zur richtigen Anwendung, Warnungen vor häufigen Fehlern und einer umfangreichen Bibliographie besprochen.\u003c\/font\u003e\u003c\/strong\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e1. Small Molecule Docking and Scoring (Ingo Muegge and Matthias Rarey).\u003cbr\u003e \u003cbr\u003e Introduction.\u003cbr\u003e \u003cbr\u003e Algorithms for Molecular Docking.\u003cbr\u003e \u003cbr\u003e Appendix. Books Published on the Topics of Computational Chemistry (Kenny B. Lipkowitz and Donald B. Boyd).\u003cbr\u003e \u003cbr\u003e Introduction.\u003cbr\u003e \u003cbr\u003e Computers in Chemistry.\u003cbr\u003e \u003cbr\u003e Chemical Information.\u003cbr\u003e \u003cbr\u003e Computational Chemistry.\u003cbr\u003e \u003cbr\u003e Artificial Intelligence and Chemometrics.\u003cbr\u003e \u003cbr\u003e Crystallography, Spectroscopy, and Thermochemistry.\u003cbr\u003e \u003cbr\u003e Quantum Chemistry.\u003cbr\u003e \u003cbr\u003e Fundamentals of Quantum Theory.\u003cbr\u003e \u003cbr\u003e Applied Quantum Chemistry.\u003cbr\u003e \u003cbr\u003e Crystals, Polymers, and Materials.\u003cbr\u003e \u003cbr\u003e Selected Series and Proceedings from Long-Running Conferences.\u003cbr\u003e \u003cbr\u003e Molecular Modeling.\u003cbr\u003e \u003cbr\u003e Molecular Simulation.\u003cbr\u003e \u003cbr\u003e Molecular Design and Quantitative Structure-Activity Relationships.\u003cbr\u003e \u003cbr\u003e Graph Theory in Chemistry.\u003cbr\u003e \u003cbr\u003e Trends.\u003cbr\u003e \u003cbr\u003e Concluding Remarks.\u003cbr\u003e \u003cbr\u003e References.\u003cbr\u003e \u003cbr\u003e Author Index.\u003cbr\u003e \u003cbr\u003e Subject Index.\u003cbr\u003e \u003cbr\u003e The Docking Problem.\u003cbr\u003e \u003cbr\u003e Placing Fragments and Rigid Molecules.\u003cbr\u003e \u003cbr\u003e Flexible Ligand Docking.\u003cbr\u003e \u003cbr\u003e Handling Protein Flexibility.\u003cbr\u003e \u003cbr\u003e Docking of Combinatorial Libraries.\u003cbr\u003e \u003cbr\u003e Scoring.\u003cbr\u003e \u003cbr\u003e Shape and Chemical Complementary Scores.\u003cbr\u003e \u003cbr\u003e Force Field Scoring.\u003cbr\u003e \u003cbr\u003e Empirical Scoring Functions.\u003cbr\u003e \u003cbr\u003e Knowledge-Based Scoring Functions.\u003cbr\u003e \u003cbr\u003e Comparing Scoring Functions in Docking Experiments: Consensus Scoring.\u003cbr\u003e \u003cbr\u003e From Molecular Docking to Virtual Screening.\u003cbr\u003e \u003cbr\u003e Protein Data Preparation.\u003cbr\u003e \u003cbr\u003e Ligand Database Preparation.\u003cbr\u003e \u003cbr\u003e Docking Calculation.\u003cbr\u003e \u003cbr\u003e Postprocessing.\u003cbr\u003e \u003cbr\u003e Applications.\u003cbr\u003e \u003cbr\u003e Docking as a Virtual Screening Tool.\u003cbr\u003e \u003cbr\u003e Docking as a Ligand Design Tool.\u003cbr\u003e \u003cbr\u003e Concluding Remarks.\u003cbr\u003e \u003cbr\u003e Acknowledgments.\u003cbr\u003e \u003cbr\u003e References.\u003cbr\u003e \u003cbr\u003e 2. Protein-Protein Docking (Lutz P. Ehrlich and Rebecca C. Wade).\u003cbr\u003e \u003cbr\u003e Introduction.\u003cbr\u003e \u003cbr\u003e Why This Topic?\u003cbr\u003e \u003cbr\u003e Protein-Protein Binding Data.\u003cbr\u003e \u003cbr\u003e Challenges for Computational Docking Studies.\u003cbr\u003e \u003cbr\u003e Computational Approaches to the Docking Problem.\u003cbr\u003e \u003cbr\u003e Docking = Sampling + Scoring.\u003cbr\u003e \u003cbr\u003e Rigid-Body Docking.\u003cbr\u003e \u003cbr\u003e Flexible Docking.\u003cbr\u003e \u003cbr\u003e Example.\u003cbr\u003e \u003cbr\u003e Estimating the Extent of Conformational Change upon Binding.\u003cbr\u003e \u003cbr\u003e Rigid-Body Docking.\u003cbr\u003e \u003cbr\u003e Flexible Docking with Side-Chain Flexibility.\u003cbr\u003e \u003cbr\u003e Flexible Docking with Full Flexibility.\u003cbr\u003e \u003cbr\u003e Future Directions.\u003cbr\u003e \u003cbr\u003e Conclusions.\u003cbr\u003e \u003cbr\u003e References.\u003cbr\u003e \u003cbr\u003e 3. Spin-Orbit Coupling in Molecules (Christel M. Marian).\u003cbr\u003e \u003cbr\u003e What It Is All About.\u003cbr\u003e \u003cbr\u003e The Fourth Electronic Degree of Freedom.\u003cbr\u003e \u003cbr\u003e The Stern-Gerlach Experiment.\u003cbr\u003e \u003cbr\u003e Zeeman Spectroscopy.\u003cbr\u003e \u003cbr\u003e Spin Is a Quantum Effect.\u003cbr\u003e \u003cbr\u003e Angular Momenta.\u003cbr\u003e \u003cbr\u003e Orbital Angular Momentum.\u003cbr\u003e \u003cbr\u003e General Angular Momenta.\u003cbr\u003e \u003cbr\u003e Spin Angular Momentum.\u003cbr\u003e \u003cbr\u003e Spin-Orbit Hamiltonians.\u003cbr\u003e \u003cbr\u003e Full One- and Two-Electron Spin-Orbit Operators.\u003cbr\u003e \u003cbr\u003e Valence-Only Spin-Orbit Hamiltonians.\u003cbr\u003e \u003cbr\u003e Effective One-Electron Spin-Orbit Hamiltonians.\u003cbr\u003e \u003cbr\u003e Symmetry.\u003cbr\u003e \u003cbr\u003e Transformation Properties of the Wave Function.\u003cbr\u003e \u003cbr\u003e Transformation Properties of the Hamiltonian.\u003cbr\u003e \u003cbr\u003e Matrix Elements.\u003cbr\u003e \u003cbr\u003e Examples.\u003cbr\u003e \u003cbr\u003e Summary.\u003cbr\u003e \u003cbr\u003e Computational Aspects.\u003cbr\u003e \u003cbr\u003e General Considerations.\u003cbr\u003e \u003cbr\u003e Evaluation of Spin-Orbit Integrals.\u003cbr\u003e \u003cbr\u003e Perturbational Approaches to Spin-Orbit Coupling.\u003cbr\u003e \u003cbr\u003e Variational Procedures.\u003cbr\u003e \u003cbr\u003e Comparison of Fine-Structure Splittings with Experiment.\u003cbr\u003e \u003cbr\u003e First-Order Spin-Orbit Splitting.\u003cbr\u003e \u003cbr\u003e Second-Order Spin-Orbit Splitting.\u003cbr\u003e \u003cbr\u003e Spin-Forbidden Transitions.\u003cbr\u003e \u003cbr\u003e Radiative Transitions.\u003cbr\u003e \u003cbr\u003e Nonradiative Transitions.\u003cbr\u003e \u003cbr\u003e Summary and Outlook.\u003cbr\u003e \u003cbr\u003e Acknowledgments.\u003cbr\u003e \u003cbr\u003e References.\u003cbr\u003e \u003cbr\u003e 4. Cellular Automata Models of Aqueous Solution Systems (Lemont B. Kier, Chao-Kun Cheng, and Paul G. Seybold).\u003cbr\u003e \u003cbr\u003e Introduction.\u003cbr\u003e \u003cbr\u003e Cellular Automata.\u003cbr\u003e \u003cbr\u003e Historical Background.\u003cbr\u003e \u003cbr\u003e The General Structure.\u003cbr\u003e \u003cbr\u003e Cell Movement.\u003cbr\u003e \u003cbr\u003e Movement (Transition) Rules.\u003cbr\u003e \u003cbr\u003e Collection of Data.\u003cbr\u003e \u003cbr\u003e Aqueous Solution Systems.\u003cbr\u003e \u003cbr\u003e Water as a System.\u003cbr\u003e \u003cbr\u003e The Molecular Model.\u003cbr\u003e \u003cbr\u003e Significance of the Rules.\u003cbr\u003e \u003cbr\u003e Studies of Water and Solution Phenomena.\u003cbr\u003e \u003cbr\u003e A Cellular Automata Model of Water.\u003cbr\u003e \u003cbr\u003e The Hydrophobic Effect.\u003cbr\u003e \u003cbr\u003e Solute Dissolution.\u003cbr\u003e \u003cbr\u003e Aqueous Diffusion.\u003cbr\u003e \u003cbr\u003e Immiscible Liquids and Partitioning.\u003cbr\u003e \u003cbr\u003e Micelle Formation.\u003cbr\u003e \u003cbr\u003e Membrane Permeability.\u003cbr\u003e \u003cbr\u003e Acid Dissociation.\u003cbr\u003e \u003cbr\u003e Percolation.\u003cbr\u003e \u003cbr\u003e Solution Kinetic Models.\u003cbr\u003e \u003cbr\u003e First-Order Kinetics.\u003cbr\u003e \u003cbr\u003e Kinetic and Thermodynamic Reaction Control.\u003cbr\u003e \u003cbr\u003e Excited-State Kinetics.\u003cbr\u003e \u003cbr\u003e Second-Order Kinetics.\u003cbr\u003e \u003cbr\u003e Enzyme Reactions.\u003cbr\u003e \u003cbr\u003e An Anticipatory Model.\u003cbr\u003e \u003cbr\u003e Chromatographic Separation.\u003cbr\u003e \u003cbr\u003e Conclusions.\u003cbr\u003e \u003cbr\u003e Appendix.\u003cbr\u003e \u003cbr\u003e References.\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003eSubject Areas: Chemistry [\u003ca title=\"See our other books on Chemistry\" href=\"https:\/\/freshlyprintedbooks.co.uk\/search?q=%22Chemistry%20%5BPN%5D%22\"\u003ePN\u003c\/a\u003e]\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\r\n\u003c\/font\u003e","brand":"Wiley-VCH","offers":[{"title":"Brand New","offer_id":52293467701528,"sku":"9780471398455","price":194.99,"currency_code":"GBP","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0730\/2037\/5320\/files\/9780471398455.jpg?v=1781640543","url":"https:\/\/freshlyprintedbooks.co.uk\/products\/reviews-in-computational-chemistry-volume-17-hardback-9780471398455","provider":"Freshly Printed Books","version":"1.0","type":"link"}