LEADER 05502nam 2200709 450 001 9910143176403321 005 20220307130103.0 010 $a1-280-36631-1 010 $a9786610366316 010 $a0-470-35124-1 010 $a0-471-45881-3 010 $a0-471-22441-3 035 $a(CKB)111087027124444 035 $a(EBL)468828 035 $a(OCoLC)818852287 035 $a(SSID)ssj0000237632 035 $a(PQKBManifestationID)11213542 035 $a(PQKBTitleCode)TC0000237632 035 $a(PQKBWorkID)10191753 035 $a(PQKB)10947276 035 $a(MiAaPQ)EBC468828 035 $a(MiAaPQ)EBC4653601 035 $a(Au-PeEL)EBL4653601 035 $a(EXLCZ)99111087027124444 100 $a20220307d2001 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 10$aReviews in computational chemistry$hVolume 17 /$fDonald B. Boyd, Kenny B. Lipkowitz, Thomas R. Cundari 205 $a1st ed. 210 1$aNew York, NY :$cJohn Wiley & Sons, Inc.,$d[2001] 210 4$dİ2001 215 $a1 online resource (431 p.) 225 0 $aReviews in computational chmistry ;$v17 300 $aDescription based upon print version of record. 311 $a0-471-39845-4 327 $aReviews 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 Scoring 327 $aFrom 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 Binding 327 $aRigid-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; Symmetry 327 $aTransformation 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 Systems 327 $aIntroductionCellular 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 Kinetics 327 $aSecond-Order Kinetics 330 $aComputational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and ce 410 0$aReviews in Computational Chemistry 606 $aChemistry$xData processing 606 $aChemistry$xResearch 608 $aElectronic books. 615 0$aChemistry$xData processing. 615 0$aChemistry$xResearch. 676 $a542.85 700 $aBoyd$b Donald B.$0855565 702 $aLipkowitz$b Kenny B. 702 $aCundari$b Thomas R. 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910143176403321 996 $aReviews in computational chemistry$92804520 997 $aUNINA LEADER 05619nam 22008895 450 001 996465998703316 005 20230221174622.0 010 $a1-280-94921-X 010 $a9786610949212 010 $a3-540-72397-8 024 7 $a10.1007/978-3-540-72397-4 035 $a(CKB)1000000000490698 035 $a(EBL)3061559 035 $a(SSID)ssj0000299888 035 $a(PQKBManifestationID)11947467 035 $a(PQKBTitleCode)TC0000299888 035 $a(PQKBWorkID)10241883 035 $a(PQKB)11398837 035 $a(DE-He213)978-3-540-72397-4 035 $a(MiAaPQ)EBC3061559 035 $a(MiAaPQ)EBC6742878 035 $a(Au-PeEL)EBL6742878 035 $a(OCoLC)184986501 035 $a(PPN)123162165 035 $a(EXLCZ)991000000000490698 100 $a20100301d2007 u| 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 10$aIntegration of AI and OR Techniques in Constraint Programming for Combinatorial Optimization Problems$b[electronic resource] $e4th International Conference, CPAIOR 2007, Brussels, Belgium, May 23-26, 2007, Proceedings /$fedited by Pascal Van Hentenryck, Laurence Wolsey 205 $a1st ed. 2007. 210 1$aBerlin, Heidelberg :$cSpringer Berlin Heidelberg :$cImprint: Springer,$d2007. 215 $a1 online resource (399 p.) 225 1 $aTheoretical Computer Science and General Issues,$x2512-2029 ;$v4510 300 $aDescription based upon print version of record. 311 $a3-540-72396-X 320 $aIncludes bibliographical references and index. 327 $aMinimum Cardinality Matrix Decomposition into Consecutive-Ones Matrices: CP and IP Approaches -- Connections in Networks: Hardness of Feasibility Versus Optimality -- Modeling the Regular Constraint with Integer Programming -- Hybrid Local Search for Constrained Financial Portfolio Selection Problems -- The ?Not-Too-Heavy Spanning Tree? Constraint -- Eliminating Redundant Clauses in SAT Instances -- Cost-Bounded Binary Decision Diagrams for 0-1 Programming -- YIELDS: A Yet Improved Limited Discrepancy Search for CSPs -- A Global Constraint for Total Weighted Completion Time -- Computing Tight Time Windows for RCPSPWET with the Primal-Dual Method -- Necessary Condition for Path Partitioning Constraints -- A Constraint Programming Approach to the Hospitals / Residents Problem -- Best-First AND/OR Search for 0/1 Integer Programming -- A Position-Based Propagator for the Open-Shop Problem -- Directional Interchangeability for Enhancing CSP Solving -- A Continuous Multi-resources cumulative Constraint with Positive-Negative Resource Consumption-Production -- Replenishment Planning for Stochastic Inventory Systems with Shortage Cost -- Preprocessing Expression-Based Constraint Satisfaction Problems for Stochastic Local Search -- The Deviation Constraint -- The Linear Programming Polytope of Binary Constraint Problems with Bounded Tree-Width -- On Boolean Functions Encodable as a Single Linear Pseudo-Boolean Constraint -- Solving a Stochastic Queueing Control Problem with Constraint Programming -- Constrained Clustering Via Concavity Cuts -- Bender?s Cuts Guided Large Neighborhood Search for the Traveling Umpire Problem -- A Large Neighborhood Search Heuristic for Graph Coloring -- Generalizations of the Global Cardinality Constraint for Hierarchical Resources -- A Column Generation Based Destructive Lower Bound for Resource Constrained Project Scheduling Problems. 330 $aThis book constitutes the refereed proceedings of the 4th International Conference on Integration of AI and OR Techniques in Constraint Programming for Combinatorial Optimization Problems, CPAIOR 2007, held in Brussels, Belgium in May 2007. The 27 revised full papers presented were carefully reviewed and selected from 80 submissions. Methodological and foundational issues from AI, OR, and algorithmics are presented as well as applications to the solution of combinatorial optimization problems in various fields via constraint programming. 410 0$aTheoretical Computer Science and General Issues,$x2512-2029 ;$v4510 606 $aArtificial intelligence 606 $aNumerical analysis 606 $aComputer science?Mathematics 606 $aDiscrete mathematics 606 $aAlgorithms 606 $aOperations research 606 $aArtificial Intelligence 606 $aNumerical Analysis 606 $aDiscrete Mathematics in Computer Science 606 $aAlgorithms 606 $aOperations Research and Decision Theory 606 $aDiscrete Mathematics 615 0$aArtificial intelligence. 615 0$aNumerical analysis. 615 0$aComputer science?Mathematics. 615 0$aDiscrete mathematics. 615 0$aAlgorithms. 615 0$aOperations research. 615 14$aArtificial Intelligence. 615 24$aNumerical Analysis. 615 24$aDiscrete Mathematics in Computer Science. 615 24$aAlgorithms. 615 24$aOperations Research and Decision Theory. 615 24$aDiscrete Mathematics. 676 $a658.53 702 $aVan Hentenryck$b Pascal 702 $aWolsey$b Laurence A. 712 12$aInternational Conference on Integration of AI and OR Techniques in Constraint Programming for Combinatorial Optimisation Problems 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a996465998703316 996 $aIntegration of AI and OR Techniques in Constraint Programming for Combinatorial Optimization Problems$9771927 997 $aUNISA