05502nam 2200709 450 991014317640332120220307130103.01-280-36631-197866103663160-470-35124-10-471-45881-30-471-22441-3(CKB)111087027124444(EBL)468828(OCoLC)818852287(SSID)ssj0000237632(PQKBManifestationID)11213542(PQKBTitleCode)TC0000237632(PQKBWorkID)10191753(PQKB)10947276(MiAaPQ)EBC468828(MiAaPQ)EBC4653601(Au-PeEL)EBL4653601(EXLCZ)9911108702712444420220307d2001 uy 0engur|n|---|||||txtccrReviews in computational chemistryVolume 17 /Donald B. Boyd, Kenny B. Lipkowitz, Thomas R. Cundari1st ed.New York, NY :John Wiley & Sons, Inc.,[2001]©20011 online resource (431 p.)Reviews in computational chmistry ;17Description based upon print version of record.0-471-39845-4 Reviews in Computational Chemistry Volume 17; Preface; Contents; Contributors; Contributors to Previous Volumes*; 1. Small Molecule Docking and Scoring; Introduction; Algorithms for Molecular Docking; The Docking Problem; Placing Fragments and Rigid Molecules; Flexible Ligand Docking; Handling Protein Flexibility; Docking of Combinatorial Libraries; Scoring; Shape and Chemical Complementary Scores; Force Field Scoring; Empirical Scoring Functions; Knowledge-Based Scoring Functions; Comparing Scoring Functions in Docking Experiments: Consensus ScoringFrom Molecular Docking to Virtual ScreeningProtein Data Preparation; Ligand Database Preparation; Docking Calculation; Postprocessing; Applications; Docking as a Virtual Screening Tool; Docking as a Ligand Design Tool; Concluding Remarks; Acknowledgments; References; 2. Protein-Protein Docking; Introduction; Why This Topic?; Protein-Protein Binding Data; Challenges for Computational Docking Studies; Computational Approaches to the Docking Problem; Docking = Sampling + Scoring; Rigid-Body Docking; Flexible Docking; Example; Estimating the Extent of Conformational Change upon BindingRigid-Body DockingFlexible Docking with Side-Chain Flexibility; Flexible Docking with Full Flexibility; Future Directions; Conclusions; References; 3. Spin-Orbit Coupling in Molecules; What It Is All About; The Fourth Electronic Degree of Freedom; The Stern-Gerlach Experiment; Zeeman Spectroscopy; Spin Is a Quantum Effect; Angular Momenta; Orbital Angular Momentum; General Angular Momenta; Spin Angular Momentum; Spin-Orbit Hamiltonians; Full One- and Two-Electron Spin-Orbit Operators; Valence-Only Spin-Orbit Hamiltonians; Effective One-Electron Spin-Orbit Hamiltonians; SymmetryTransformation Properties of the Wave FunctionTransformation Properties of the Hamiltonian; Matrix Elements; Examples; Summary; Computational Aspects; General Considerations; Evaluation of Spin-Orbit Integrals; Perturbational Approaches to Spin-Orbit Coupling; Variational Procedures; Comparison of Fine-Structure Splittings with Experiment; First-Order Spin-Orbit Splitting; Second-Order Spin-Orbit Splitting; Spin-Forbidden Transitions; Radiative Transitions; Nonradiative Transitions; Summary and Outlook; Acknowledgments; References; 4. Cellular Automata Models of Aqueous Solution SystemsIntroductionCellular Automata; Historical Background; The General Structure; Cell Movement; Movement (Transition) Rules; Collection of Data; Aqueous Solution Systems; Water as a System; The Molecular Model; Significance of the Rules; Studies of Water and Solution Phenomena; A Cellular Automata Model of Water; The Hydrophobic Effect; Solute Dissolution; Aqueous Diffusion; Immiscible Liquids and Partitioning; Micelle Formation; Membrane Permeability; Acid Dissociation; Percolation; Solution Kinetic Models; First-Order Kinetics; Kinetic and Thermodynamic Reaction Control; Excited-State KineticsSecond-Order KineticsComputational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and ceReviews in Computational ChemistryChemistryData processingChemistryResearchElectronic books.ChemistryData processing.ChemistryResearch.542.85Boyd Donald B.855565Lipkowitz Kenny B.Cundari Thomas R.MiAaPQMiAaPQMiAaPQBOOK9910143176403321Reviews in computational chemistry2804520UNINA