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Reviews in computational chemistry / / editors, Kenny B. Lipkowitz, Donald B. Boyd
| Reviews in computational chemistry / / editors, Kenny B. Lipkowitz, Donald B. Boyd |
| Pubbl/distr/stampa | New York : , : Wiley-VCH, , 1990 |
| Descrizione fisica | 1 online resource (443 pages) : illustrations |
| Disciplina |
542.85
542/.8 |
| Altri autori (Persone) |
LipkowitzKenny B
BoydDonald B |
| Collana | Reviews in computational chemistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| ISBN |
1-282-30847-5
9786612308475 0-470-12578-0 0-470-12605-1 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry; Contents; Basis Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions; Introduction; Some Terminology; Gaussian Compared to Exponential Functions; Contracted Gaussians; Polarization Functions; Complete Sets; The Basis Set Superposition Error; Choosing a Basis Set; Molecular Geometries; Energy Differences; One-Electron Properties; In-Depth Discussion; Sources of Gaussian Primitives and Contraction Coefficients; Even-Tempered Gaussians; Well-Tempered Gaussians; MINI-i, MIDI-i and MAXI-i etc.; Still Others; Atomic Natural Orbitals
Functions for Augmenting Basis Sets; Weak Interactions; Conclusion; References; Semiempirical Molecular Orbital Methods; Introduction; History of Semiempirical Methods; Complete Neglect of Differential Overlap; Complete Neglect of Differential Overlap Version 2; Intermediate Neglect of Differential Overlap; Neglect of Diatomic Differential Overlap (NDDO); Modified Neglect of Diatomic Overlap; Austin Model 1; Parametric Method Number 3; Self-consistent Field Convergers; Strong and Weak Points of NDDO Semiempirical Methods; MIND0/3; MNDO, AM1, and PM3; Theoretical Experiments; Stationary Points General Procedure for Characterizing a Reaction; Reaction Path; Time-Dependent Phenomena; Future of Semiempirical Methods; Summary; References; Properties of Molecules by Direct Calculation; Introduction; Overview of Quantum Mechanical Properties; Correspondence between Energy Derivatives and Properties; Differentiation of the Schrodinger Equation; The Development of Methods for Property Determinations; Semiempirical Approaches; Ab Initio Methods; Detailed View of Ab Initio Methods; Hamiltonians and Operators; Computational Organization of the Differentiation Process Derivatives of Electronic Wavefunctions; Local Space Concepts for Extended Systems; Vibrations and Rotations; Direct Property Calculations; Electrical Properties; Magnetic Properties; Force Constants; Transition Probabilities and Optical Properties; Summary; References; The Application of Quantitative Design Strategies in Pesticide Discovery; Introduction; The Selection of a Strategy; The Well-Designed Substituent Set; The Ideal Substituent Set Should Cover All Factors That Control Activity; The Ideal Substituent Set Should Cover the Selected Factor Space as Completely as Possible The Ideal Substituent Set Should Span Orthogonal Dimensions of Parameter Space; The Ideal Set Should Contain the Minimum Number of Substituents Necessary to Avoid Chance Correlations and Still Meet the Desired Goal; Target Compounds Should Be Chosen to Preserve Synthetic Resources But Should Not Be Chosen Just Because They Are Easy to Synthesize; The Derivatives Must Be Stable under the Conditions of Bioevaluation; Analysis Strategies; The Topliss Tree; Free-Wilson Analysis; A Strategy for Lead Optimization Using Multiple Linear Regression Analysis; Choose the Optimal Pattern for Substitution; Choose the Factors (Parameters) That Are Likely to Be Important |
| Record Nr. | UNINA-9910818457103321 |
| New York : , : Wiley-VCH, , 1990 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry III / / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry III / / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, NY, : VCH, c1992 |
| Descrizione fisica | 1 online resource (290 p.) |
| Disciplina |
542.85
542/.8 |
| Altri autori (Persone) |
LipkowitzKenny B
BoydDonald B |
| Collana | Reviews in computational chemistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-282-30842-4
9786612308420 0-470-12580-2 0-470-12607-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry 111; Contents; Optimization Methods in Computational Chemistry; Introduction; Mathematical Preliminaries; Notation; Problem Statement; Matrix Characteristics; Conditions at Minima; Analysis of Functions; Basic Approaches to Large-Scale Optimization; Size and Space Limitations; Search Techniques; Local and Global Methods; Basic Descent Structure of Local Methods; Descent Directions; Line Search and Trust Region Steps; Convergence Criteria; Convergence Characterization; Nonderivative Methods; Gradient Methods; Steepest Descent; Conjugate Gradient
PreconditioningNonlinear Conjugate Gradient; Newton Methods; Overview; Discrete Newton; Quasi-Newton; Truncated Newton; Perspective and Computational Examples; Comparisons; Numerical Example I: Rosenbrock Minimization; Numerical Example II: Deoxycytidine; Numerical Example III: Water Clusters; New Technologies; Acknowledgments; References; Predicting Three-Dimensional Structures of Oligopeptides; Introduction; Theoretical Foundations; Generation of Oligopeptide Chain; Residue Geometry; End-Group Geometry; Constructing a Molecule; Ring Closure without Symmetry; Ring Closure with Symmetry Early Use of Hard-Sphere PotentialMore Realistic Potentials; Potential Functions; Optimization Methods; Ancillary Techniques; Application to Simple Systems; Multiple-Minima Problem; Build-up Methods; Optimization of Electrostatics (Self-consistent Electric Field); Monte Carlo plus Minimization; Electrostatically Driven Monte Carlo; Adaptive Importance Sampling Monte Carlo; Increase in Dimensionality; Deformation of the Potential Energy Hypersurface; Mean-Field Theory; Simulated Annealing; Extension of Methodology to Large Polypeptides and Proteins; Build-up Method Build-up with Limited ConstraintsCalculations with Constraints; Use of Homology; Pattern-Recognition Importance Sampling Minimization (PRISM); Outlook for the Future; Acknowledgments; References; Molecular Modeling Using Nuclear Magnetic Resonance Data; Introduction; Scope and Definitions; Historical Perspective; Molecular Representation; Generating Initial Structures; Metric Matrix Method; Variable Target Function Method; Other Methods for Generating Initial Structures; Modeling of Experimental Data; Distance Restraints; Averaging over Discrete Conformations Time-Averaged Distance RestraintsDirect NOE Refinement; Dihedral Angle Restraints; Refinement, Minimization, and Dynamics; Molecular Dynamics; Other Derivative-Based Dynamics Schemes; Other Non-Derivative-Based Schemes; Force Field; Force Field Parameters and Accuracy; Force Field Modifications; Systematic Errors and Biases; Quality of Structures; Future Directions; Acknowledgment; References; Computer-Assisted Methods in the Evaluation of Chemical Toxicity; Introduction; Computer-Based Methods for Toxicity Evaluation; Quantitative Structure-Activity Relationship Pattern Recognition Techniques |
| Record Nr. | UNINA-9910143988603321 |
| New York, NY, : VCH, c1992 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry III / / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry III / / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, NY, : VCH, c1992 |
| Descrizione fisica | 1 online resource (290 p.) |
| Disciplina |
542.85
542/.8 |
| Altri autori (Persone) |
LipkowitzKenny B
BoydDonald B |
| Collana | Reviews in computational chemistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| ISBN |
1-282-30842-4
9786612308420 0-470-12580-2 0-470-12607-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry 111; Contents; Optimization Methods in Computational Chemistry; Introduction; Mathematical Preliminaries; Notation; Problem Statement; Matrix Characteristics; Conditions at Minima; Analysis of Functions; Basic Approaches to Large-Scale Optimization; Size and Space Limitations; Search Techniques; Local and Global Methods; Basic Descent Structure of Local Methods; Descent Directions; Line Search and Trust Region Steps; Convergence Criteria; Convergence Characterization; Nonderivative Methods; Gradient Methods; Steepest Descent; Conjugate Gradient
PreconditioningNonlinear Conjugate Gradient; Newton Methods; Overview; Discrete Newton; Quasi-Newton; Truncated Newton; Perspective and Computational Examples; Comparisons; Numerical Example I: Rosenbrock Minimization; Numerical Example II: Deoxycytidine; Numerical Example III: Water Clusters; New Technologies; Acknowledgments; References; Predicting Three-Dimensional Structures of Oligopeptides; Introduction; Theoretical Foundations; Generation of Oligopeptide Chain; Residue Geometry; End-Group Geometry; Constructing a Molecule; Ring Closure without Symmetry; Ring Closure with Symmetry Early Use of Hard-Sphere PotentialMore Realistic Potentials; Potential Functions; Optimization Methods; Ancillary Techniques; Application to Simple Systems; Multiple-Minima Problem; Build-up Methods; Optimization of Electrostatics (Self-consistent Electric Field); Monte Carlo plus Minimization; Electrostatically Driven Monte Carlo; Adaptive Importance Sampling Monte Carlo; Increase in Dimensionality; Deformation of the Potential Energy Hypersurface; Mean-Field Theory; Simulated Annealing; Extension of Methodology to Large Polypeptides and Proteins; Build-up Method Build-up with Limited ConstraintsCalculations with Constraints; Use of Homology; Pattern-Recognition Importance Sampling Minimization (PRISM); Outlook for the Future; Acknowledgments; References; Molecular Modeling Using Nuclear Magnetic Resonance Data; Introduction; Scope and Definitions; Historical Perspective; Molecular Representation; Generating Initial Structures; Metric Matrix Method; Variable Target Function Method; Other Methods for Generating Initial Structures; Modeling of Experimental Data; Distance Restraints; Averaging over Discrete Conformations Time-Averaged Distance RestraintsDirect NOE Refinement; Dihedral Angle Restraints; Refinement, Minimization, and Dynamics; Molecular Dynamics; Other Derivative-Based Dynamics Schemes; Other Non-Derivative-Based Schemes; Force Field; Force Field Parameters and Accuracy; Force Field Modifications; Systematic Errors and Biases; Quality of Structures; Future Directions; Acknowledgment; References; Computer-Assisted Methods in the Evaluation of Chemical Toxicity; Introduction; Computer-Based Methods for Toxicity Evaluation; Quantitative Structure-Activity Relationship Pattern Recognition Techniques |
| Record Nr. | UNISA-996205067603316 |
| New York, NY, : VCH, c1992 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
| ||
Reviews in computational chemistry III / / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry III / / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, NY, : VCH, c1992 |
| Descrizione fisica | 1 online resource (290 p.) |
| Disciplina |
542.85
542/.8 |
| Altri autori (Persone) |
LipkowitzKenny B
BoydDonald B |
| Collana | Reviews in computational chemistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| ISBN |
1-282-30842-4
9786612308420 0-470-12580-2 0-470-12607-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry 111; Contents; Optimization Methods in Computational Chemistry; Introduction; Mathematical Preliminaries; Notation; Problem Statement; Matrix Characteristics; Conditions at Minima; Analysis of Functions; Basic Approaches to Large-Scale Optimization; Size and Space Limitations; Search Techniques; Local and Global Methods; Basic Descent Structure of Local Methods; Descent Directions; Line Search and Trust Region Steps; Convergence Criteria; Convergence Characterization; Nonderivative Methods; Gradient Methods; Steepest Descent; Conjugate Gradient
PreconditioningNonlinear Conjugate Gradient; Newton Methods; Overview; Discrete Newton; Quasi-Newton; Truncated Newton; Perspective and Computational Examples; Comparisons; Numerical Example I: Rosenbrock Minimization; Numerical Example II: Deoxycytidine; Numerical Example III: Water Clusters; New Technologies; Acknowledgments; References; Predicting Three-Dimensional Structures of Oligopeptides; Introduction; Theoretical Foundations; Generation of Oligopeptide Chain; Residue Geometry; End-Group Geometry; Constructing a Molecule; Ring Closure without Symmetry; Ring Closure with Symmetry Early Use of Hard-Sphere PotentialMore Realistic Potentials; Potential Functions; Optimization Methods; Ancillary Techniques; Application to Simple Systems; Multiple-Minima Problem; Build-up Methods; Optimization of Electrostatics (Self-consistent Electric Field); Monte Carlo plus Minimization; Electrostatically Driven Monte Carlo; Adaptive Importance Sampling Monte Carlo; Increase in Dimensionality; Deformation of the Potential Energy Hypersurface; Mean-Field Theory; Simulated Annealing; Extension of Methodology to Large Polypeptides and Proteins; Build-up Method Build-up with Limited ConstraintsCalculations with Constraints; Use of Homology; Pattern-Recognition Importance Sampling Minimization (PRISM); Outlook for the Future; Acknowledgments; References; Molecular Modeling Using Nuclear Magnetic Resonance Data; Introduction; Scope and Definitions; Historical Perspective; Molecular Representation; Generating Initial Structures; Metric Matrix Method; Variable Target Function Method; Other Methods for Generating Initial Structures; Modeling of Experimental Data; Distance Restraints; Averaging over Discrete Conformations Time-Averaged Distance RestraintsDirect NOE Refinement; Dihedral Angle Restraints; Refinement, Minimization, and Dynamics; Molecular Dynamics; Other Derivative-Based Dynamics Schemes; Other Non-Derivative-Based Schemes; Force Field; Force Field Parameters and Accuracy; Force Field Modifications; Systematic Errors and Biases; Quality of Structures; Future Directions; Acknowledgment; References; Computer-Assisted Methods in the Evaluation of Chemical Toxicity; Introduction; Computer-Based Methods for Toxicity Evaluation; Quantitative Structure-Activity Relationship Pattern Recognition Techniques |
| Record Nr. | UNINA-9910830126703321 |
| New York, NY, : VCH, c1992 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry III / / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry III / / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, NY, : VCH, c1992 |
| Descrizione fisica | 1 online resource (290 p.) |
| Disciplina |
542.85
542/.8 |
| Altri autori (Persone) |
LipkowitzKenny B
BoydDonald B |
| Collana | Reviews in computational chemistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| ISBN |
1-282-30842-4
9786612308420 0-470-12580-2 0-470-12607-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry 111; Contents; Optimization Methods in Computational Chemistry; Introduction; Mathematical Preliminaries; Notation; Problem Statement; Matrix Characteristics; Conditions at Minima; Analysis of Functions; Basic Approaches to Large-Scale Optimization; Size and Space Limitations; Search Techniques; Local and Global Methods; Basic Descent Structure of Local Methods; Descent Directions; Line Search and Trust Region Steps; Convergence Criteria; Convergence Characterization; Nonderivative Methods; Gradient Methods; Steepest Descent; Conjugate Gradient
PreconditioningNonlinear Conjugate Gradient; Newton Methods; Overview; Discrete Newton; Quasi-Newton; Truncated Newton; Perspective and Computational Examples; Comparisons; Numerical Example I: Rosenbrock Minimization; Numerical Example II: Deoxycytidine; Numerical Example III: Water Clusters; New Technologies; Acknowledgments; References; Predicting Three-Dimensional Structures of Oligopeptides; Introduction; Theoretical Foundations; Generation of Oligopeptide Chain; Residue Geometry; End-Group Geometry; Constructing a Molecule; Ring Closure without Symmetry; Ring Closure with Symmetry Early Use of Hard-Sphere PotentialMore Realistic Potentials; Potential Functions; Optimization Methods; Ancillary Techniques; Application to Simple Systems; Multiple-Minima Problem; Build-up Methods; Optimization of Electrostatics (Self-consistent Electric Field); Monte Carlo plus Minimization; Electrostatically Driven Monte Carlo; Adaptive Importance Sampling Monte Carlo; Increase in Dimensionality; Deformation of the Potential Energy Hypersurface; Mean-Field Theory; Simulated Annealing; Extension of Methodology to Large Polypeptides and Proteins; Build-up Method Build-up with Limited ConstraintsCalculations with Constraints; Use of Homology; Pattern-Recognition Importance Sampling Minimization (PRISM); Outlook for the Future; Acknowledgments; References; Molecular Modeling Using Nuclear Magnetic Resonance Data; Introduction; Scope and Definitions; Historical Perspective; Molecular Representation; Generating Initial Structures; Metric Matrix Method; Variable Target Function Method; Other Methods for Generating Initial Structures; Modeling of Experimental Data; Distance Restraints; Averaging over Discrete Conformations Time-Averaged Distance RestraintsDirect NOE Refinement; Dihedral Angle Restraints; Refinement, Minimization, and Dynamics; Molecular Dynamics; Other Derivative-Based Dynamics Schemes; Other Non-Derivative-Based Schemes; Force Field; Force Field Parameters and Accuracy; Force Field Modifications; Systematic Errors and Biases; Quality of Structures; Future Directions; Acknowledgment; References; Computer-Assisted Methods in the Evaluation of Chemical Toxicity; Introduction; Computer-Based Methods for Toxicity Evaluation; Quantitative Structure-Activity Relationship Pattern Recognition Techniques |
| Record Nr. | UNINA-9910840549303321 |
| New York, NY, : VCH, c1992 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
