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Reviews in computational chemistry . Volume 17 / / Donald B. Boyd, Kenny B. Lipkowitz, Thomas R. Cundari
| Reviews in computational chemistry . Volume 17 / / Donald B. Boyd, Kenny B. Lipkowitz, Thomas R. Cundari |
| Autore | Boyd Donald B. |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | New York, NY : , : John Wiley & Sons, Inc., , [2001] |
| Descrizione fisica | 1 online resource (431 p.) |
| Disciplina | 542.85 |
| Collana | Reviews in computational chmistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Research |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-280-36631-1
9786610366316 0-470-35124-1 0-471-45881-3 0-471-22441-3 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
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 Scoring
From 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 Rigid-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 Transformation 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 IntroductionCellular 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 Second-Order Kinetics |
| Record Nr. | UNINA-9910143176403321 |
Boyd Donald B.
|
||
| New York, NY : , : John Wiley & Sons, Inc., , [2001] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 17 / / Donald B. Boyd, Kenny B. Lipkowitz, Thomas R. Cundari
| Reviews in computational chemistry . Volume 17 / / Donald B. Boyd, Kenny B. Lipkowitz, Thomas R. Cundari |
| Autore | Boyd Donald B. |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | New York, NY : , : John Wiley & Sons, Inc., , [2001] |
| Descrizione fisica | 1 online resource (431 p.) |
| Disciplina | 542.85 |
| Collana | Reviews in computational chmistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Research |
| ISBN |
1-280-36631-1
9786610366316 0-470-35124-1 0-471-45881-3 0-471-22441-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
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 Scoring
From 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 Rigid-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 Transformation 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 IntroductionCellular 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 Second-Order Kinetics |
| Record Nr. | UNINA-9910830567103321 |
|
Boyd Donald B.
|
||
| New York, NY : , : John Wiley & Sons, Inc., , [2001] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||