Info
- Utilizzare la checkbox di selezione a fianco di ciascun documento per attivare le funzionalità di stampa, invio email, download nei formati disponibili del (i) record.
Reviews in computational chemistry . 10 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . 10 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, : Wiley-VCH, c1997 |
| Descrizione fisica | 1 online resource (360 p.) |
| Disciplina |
540.285
542/.8 |
| Altri autori (Persone) |
LipkowitzKenny B
BoydDonald B |
| Collana | Reviews in computational chemistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| ISBN |
1-282-30816-5
9786612308161 0-470-12587-X 0-470-12614-0 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Revievvs in Computational Chemistry 10; Contents; Genetic Algorithms and Their Use in Chemistry; Introduction; Natural Evolution as an Optimization Process; The Genetic Algorithm as a Metaphor; Overview; Genetic Algorithms Tutorial; The Simple Genetic Algorithm; Analysis of the Simple Genetic Algorithm; The Schema Theorem; Convergence; Known Problems; Estimating Parameter Values; Variations on the Simple Genetic Algorithm; Is It Real or Is It a Genetic Algorithm?; Examples of Chemical Applications (With Emphasis on the Genetic Algorithm Method); Conformational Searching: Molecular Clusters
Conformational Searching: Small MoleculesConformational Searching: Proteins; Conformational Searching: Docking; Conformational Searching: DNA/RNA; Protein NMR Data Analysis; Protein X-ray Data Analysis; Molecular Similarity; QSAR; Design of Molecules; DNA and Protein Sequence Applications; Data Clustering; Spectral Curve Fitting; General Model Fitting; Potential Energy Functions; Summary and Comparison with Other Global Optimization Methods; Brief Overview of Other Global Search Methods; Summary of Comparison Between Genetic Algorithm and Other Methods; Appendix 1. Literature Sources Appendix 2. Public Domain Genetic Algorithm CodesAcknowledgments; References; Does Combinatorial Chemistry Obviate Computer- Aided Drug Design?; Introduction; Fragments vs. Whole Molecules; Similarity and "Property Space"; Properties; Experimental Design; Selecting Substituent Sets; Template Diversity; SecondGeneration Libraries; Structure-Based Library Design; Calibration of Diversity Score; Evaluating Efficiency of Experimental Design; Comparison to Clustering Corporate Archives; Diversity Space; Comparing Diversity Among Libraries; Synthesis and Testing of Mixtures; Conclusions; References Visualizing Molecular Phase Space: Nonstatistical Effects in Reaction DynamicsMolecular Dynamics in Phase Space; Introduction; What We Hope to Gain: Semiclassical Insight; Reaction Rates from Dynamics Simulations; Initial Conditions; Rate Constants; Chemical Kinetics, Chaos, and Molecular Motions; A Brief Review of Absolute Rate Theory; Overview of Nonlinear Dynamics and Chaos Theory; Visualizing Uncoupled Isomerization Dynamics in Phase Space; Technical Overview of Nonlinear Dynamics; Some Essential Theorems; Visualizing Phase Space on PoincarC Maps: Practical Aspects Interpreting Poincari MapsLinear Stability Analysis of Periodic Orbits; Numerical Reconstruction of the Separatrix; Visualizing Coupled lsomerization Dynamics in Phase Space; Isomerization in Two Coupled Degrees of Freedom; Reactive Islands Kinetic Theory; Isomerization in Many Coupled Degrees of Freedom; The Poincare Integral Invariants; A Note on Arnold Diffusion; Summary and Conclusions; Acknowledgments; References; Computational Studies in Nonlinear Dynamics; Introduction: Nonlinear Dynamics and Universal Behavior; Homogeneous Systems; Multiple Steady States Autocatalysis as a Source of Bistability |
| Record Nr. | UNINA-9910143984903321 |
| New York, : Wiley-VCH, c1997 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . 10 / / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . 10 / / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | New York, : Wiley-VCH, c1997 |
| Descrizione fisica | 1 online resource (360 p.) |
| Disciplina |
540.285
542/.8 |
| Altri autori (Persone) |
LipkowitzKenny B
BoydDonald B |
| Collana | Reviews in computational chemistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| ISBN |
1-282-30816-5
9786612308161 0-470-12587-X 0-470-12614-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Revievvs in Computational Chemistry 10; Contents; Genetic Algorithms and Their Use in Chemistry; Introduction; Natural Evolution as an Optimization Process; The Genetic Algorithm as a Metaphor; Overview; Genetic Algorithms Tutorial; The Simple Genetic Algorithm; Analysis of the Simple Genetic Algorithm; The Schema Theorem; Convergence; Known Problems; Estimating Parameter Values; Variations on the Simple Genetic Algorithm; Is It Real or Is It a Genetic Algorithm?; Examples of Chemical Applications (With Emphasis on the Genetic Algorithm Method); Conformational Searching: Molecular Clusters
Conformational Searching: Small MoleculesConformational Searching: Proteins; Conformational Searching: Docking; Conformational Searching: DNA/RNA; Protein NMR Data Analysis; Protein X-ray Data Analysis; Molecular Similarity; QSAR; Design of Molecules; DNA and Protein Sequence Applications; Data Clustering; Spectral Curve Fitting; General Model Fitting; Potential Energy Functions; Summary and Comparison with Other Global Optimization Methods; Brief Overview of Other Global Search Methods; Summary of Comparison Between Genetic Algorithm and Other Methods; Appendix 1. Literature Sources Appendix 2. Public Domain Genetic Algorithm CodesAcknowledgments; References; Does Combinatorial Chemistry Obviate Computer- Aided Drug Design?; Introduction; Fragments vs. Whole Molecules; Similarity and "Property Space"; Properties; Experimental Design; Selecting Substituent Sets; Template Diversity; SecondGeneration Libraries; Structure-Based Library Design; Calibration of Diversity Score; Evaluating Efficiency of Experimental Design; Comparison to Clustering Corporate Archives; Diversity Space; Comparing Diversity Among Libraries; Synthesis and Testing of Mixtures; Conclusions; References Visualizing Molecular Phase Space: Nonstatistical Effects in Reaction DynamicsMolecular Dynamics in Phase Space; Introduction; What We Hope to Gain: Semiclassical Insight; Reaction Rates from Dynamics Simulations; Initial Conditions; Rate Constants; Chemical Kinetics, Chaos, and Molecular Motions; A Brief Review of Absolute Rate Theory; Overview of Nonlinear Dynamics and Chaos Theory; Visualizing Uncoupled Isomerization Dynamics in Phase Space; Technical Overview of Nonlinear Dynamics; Some Essential Theorems; Visualizing Phase Space on PoincarC Maps: Practical Aspects Interpreting Poincari MapsLinear Stability Analysis of Periodic Orbits; Numerical Reconstruction of the Separatrix; Visualizing Coupled lsomerization Dynamics in Phase Space; Isomerization in Two Coupled Degrees of Freedom; Reactive Islands Kinetic Theory; Isomerization in Many Coupled Degrees of Freedom; The Poincare Integral Invariants; A Note on Arnold Diffusion; Summary and Conclusions; Acknowledgments; References; Computational Studies in Nonlinear Dynamics; Introduction: Nonlinear Dynamics and Universal Behavior; Homogeneous Systems; Multiple Steady States Autocatalysis as a Source of Bistability |
| Record Nr. | UNINA-9910828092803321 |
| New York, : Wiley-VCH, c1997 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||