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Reviews in computational chemistry . Volume 13 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . Volume 13 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, : Wiley-VCH, 1999 |
| Descrizione fisica | 1 online resource (463 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 |
1-282-30838-6
9786612308383 0-470-12590-X 0-470-12617-5 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry Volume 13; Contents; Calculations on Open-Shell Molecules: A Beginner's Guide; Introduction; Some Background: Closed-Shell Systems; Hartree-Fock Calculations for Open-Shell Systems: Navigating Between Scylla and Charybdis; UHF: The Scylla of Spin Contamination; ROHF: The Charybdis of Symmetry Breaking; CASSCF: A Panacea?; Post-SCF Methods: How to Avoid Building Castles on Sand; Variational Methods (CI); Many-Body Perturbation Theory (MBPT); Coupled-Cluster (CC) Methods; Density Functional Methods: An Affordable Alternative
Problems Associated with Close-Lying Electronic StatesWatch Your Wavefunction!; Never Take Symmetry for Granted in Open-Shell Molecules!; Diradicals: More Configurations and More Problems; Twisted Ethylene (TE); Square Cyclobutadiene (CB); Trimethylenemethane (TMM); Calculated Singlet-Triplet Gaps in Square Cyclobutadiene and Trimethylenemethane; Lessons to Be Learned from the Calculations; More Examples; Geometries; Thermodynamics; Kinetics; Vibrational Spectra; Excited States; Electron Spin Resonance Spectra; Conclusions; Epilogue; Acknowledgments; Glossary; References Basis Set Superposition Errors: Theory and PracticeIntroduction; Origin and Magnitude of BSSE; Magnitude of Error; Attempts at an Exact Theory; Counterpoise Correction Method; Energy Decomposition; Evaluation of Polarization and Charge Transfer Terms; Increased Functional Space; Localized Orbital Approach; Many-Body Perturbation Theory Versus Symmetry-Adapted Perturbation Theory; Secondary Corrections; Bond Functions; Basis Set Recommendations; Case Studies; Geometries; Dipole Moments; Interaction Energies; BSSE Corrected Interaction Energies; Many-Body Counterpoise Correction; Summary AppendixSample Input Deck for Counterpoise Corrections Using Gaussian 92 or 94; Sample Input Deck for Counterpoise Corrections Using GAMESS; References; Quantum Monte Carlo: Atoms, Molecules, Clusters, Liquids, and Solids; Introduction; History and Overview; Variational Quantum Monte Carlo; Diffusion Quantum Monte Carlo; Green's Function Quantum Monte Carlo; Node Structure; Importance Sampling; Trial Wavefunctions; Fixed-Node Calculations; Released-Node Calculations; Exact Cancellation Method; Difference Schemes; Excited States; Use of Pseudopotentials; A Sampling of Applications Potential Energy Surface for the Reaction H + H2 -- H2 + HBinding Energies for Silicon Hydrides; CuH Spectroscopic Constants; Clusters of Argon and HF: Energies, Structures, and Vibrational Frequency Shifts; Metallic Lithium; Homogeneous Electron Gas; Hydrocarbon Energetics; Vibrational States of Formaldehyde; Approaching Liquid Water; Reaction Path Zero-Point Energy; Transition State for Cyclooctatetraene Bond Shifting; Conclusions; Acknowledgments; References; Molecular Models of Water: Derivation and Description; Introduction; Properties of Neat Water Systems; Experimental Results Results from Quantum Chemistry |
| Record Nr. | UNINA-9910813255403321 |
| New York, : Wiley-VCH, 1999 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 12 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . Volume 12 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, : Wiley-VCH, 1998 |
| Descrizione fisica | 1 online resource (434 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 |
1-282-30848-3
9786612308482 0-470-12589-6 0-470-12616-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry Volume 12; Contents; Calculation of the Free Energy and the Entropy of Macromolecular Systems by Computer Simulation; Introduction; Statistical Mechanics of Fluids and Chain Systems; The Partition Function and the Boltzmann Probability Density; The Absolute Entropy and Free Energy as Ensemble Averages; Fluctuations; Entropy and Free Energy Differences by "Calorimetric" Thermodynamic Integration; The Kirkwood and Zwanzig Equations; Basic Sampling Theory and Simulation; Importance Sampling; The Monte Carlo and Molecular Dynamics Methods
Application of the MC and MD Methods to Macromolecular SystemsDirect Methods for Calculating the Entropy of Proteins; The Harmonic Approximation; The Quasi-Harmonic Approximation; Free Energy from ; Applications of Integration and Importance Sampling Techniques; Calculations by Calorimetric Integration and Perturbation Methods; Umbrella Sampling and the Potential of Mean Force; Thermodynamic Cycles; Historical Perspective; Free Energy of Enzyme-Ligand Binding; Application of Thermodynamic Cycles; New Perturbation-Related Procedures; Entropy from Linear Buildup Procedures Step-by-Step Construction Methods for PolymersDirect Methods for Calculating the Entropy from MC and MD Samples; The Stochastic Models Method of Alexandrowicz and Its Implications; Additional Methods for Calculating the Entropy; The Multicanonical Approach; Calculation of Entropy by Adiabatic Switching; Four Additional Methods; Summary; Acknowledgments; References; Molecular Dynamics with General Holonomic Constraints and Application to Internal Coordinate Constraints; Introduction; The Analytical Method of Constraint Dynamics; Computation of the Forces of Constraints and Their Derivatives Numerical Integration of the Equations of MotionError Analysis of the Analytical Method; Method of Edberg, Evans, and Morriss in Context; The Method of Undetermined Parameters; Computation of the Partially Constrained Coordinates; Computation of the Undetermined Parameters and the Constrained Coordinates; Error Analysis of the Method of Undetermined Parameters; Using the Method of Undetermined Parameters with the Basic Verlet Integration Algorithm; The Matrix Method; SHAKE; Physical Picture of SHAKE for Internal Coordinate Constraints; Method of Tobias and Brooks in Context Application to Internal Coordinate ConstraintsBond-Stretch Constraints; Angle-Bend Constraints; Torsional Constraints; Angle Constraint Versus Triangulation; Using the Method of Undetermined Parameters with the Velocity Verlet Integration Algorithm; RATTLE for General Holonomic Constraints; Application to Bond-Stretch, Angle-Bend, and Torsional Constraints; Further Developments and Future Prospects; Acknowledgments; References; Computer Simulation of Water Physisorption at Metal-Water Interfaces; Introduction; Modeling; Treatment of Water; Treatment of Metal-Water Interactions Simulation Methods |
| Record Nr. | UNINA-9910143985803321 |
| New York, : Wiley-VCH, 1998 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 12 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . Volume 12 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, : Wiley-VCH, 1998 |
| Descrizione fisica | 1 online resource (434 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 |
1-282-30848-3
9786612308482 0-470-12589-6 0-470-12616-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry Volume 12; Contents; Calculation of the Free Energy and the Entropy of Macromolecular Systems by Computer Simulation; Introduction; Statistical Mechanics of Fluids and Chain Systems; The Partition Function and the Boltzmann Probability Density; The Absolute Entropy and Free Energy as Ensemble Averages; Fluctuations; Entropy and Free Energy Differences by "Calorimetric" Thermodynamic Integration; The Kirkwood and Zwanzig Equations; Basic Sampling Theory and Simulation; Importance Sampling; The Monte Carlo and Molecular Dynamics Methods
Application of the MC and MD Methods to Macromolecular SystemsDirect Methods for Calculating the Entropy of Proteins; The Harmonic Approximation; The Quasi-Harmonic Approximation; Free Energy from ; Applications of Integration and Importance Sampling Techniques; Calculations by Calorimetric Integration and Perturbation Methods; Umbrella Sampling and the Potential of Mean Force; Thermodynamic Cycles; Historical Perspective; Free Energy of Enzyme-Ligand Binding; Application of Thermodynamic Cycles; New Perturbation-Related Procedures; Entropy from Linear Buildup Procedures Step-by-Step Construction Methods for PolymersDirect Methods for Calculating the Entropy from MC and MD Samples; The Stochastic Models Method of Alexandrowicz and Its Implications; Additional Methods for Calculating the Entropy; The Multicanonical Approach; Calculation of Entropy by Adiabatic Switching; Four Additional Methods; Summary; Acknowledgments; References; Molecular Dynamics with General Holonomic Constraints and Application to Internal Coordinate Constraints; Introduction; The Analytical Method of Constraint Dynamics; Computation of the Forces of Constraints and Their Derivatives Numerical Integration of the Equations of MotionError Analysis of the Analytical Method; Method of Edberg, Evans, and Morriss in Context; The Method of Undetermined Parameters; Computation of the Partially Constrained Coordinates; Computation of the Undetermined Parameters and the Constrained Coordinates; Error Analysis of the Method of Undetermined Parameters; Using the Method of Undetermined Parameters with the Basic Verlet Integration Algorithm; The Matrix Method; SHAKE; Physical Picture of SHAKE for Internal Coordinate Constraints; Method of Tobias and Brooks in Context Application to Internal Coordinate ConstraintsBond-Stretch Constraints; Angle-Bend Constraints; Torsional Constraints; Angle Constraint Versus Triangulation; Using the Method of Undetermined Parameters with the Velocity Verlet Integration Algorithm; RATTLE for General Holonomic Constraints; Application to Bond-Stretch, Angle-Bend, and Torsional Constraints; Further Developments and Future Prospects; Acknowledgments; References; Computer Simulation of Water Physisorption at Metal-Water Interfaces; Introduction; Modeling; Treatment of Water; Treatment of Metal-Water Interactions Simulation Methods |
| Record Nr. | UNINA-9910818456003321 |
| New York, : Wiley-VCH, 1998 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 11 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . Volume 11 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, : Wiley-VCH, 1997 |
| Descrizione fisica | 1 online resource (458 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 |
1-282-30812-2
9786612308123 0-470-12588-8 0-470-12615-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry Volume 11; Contents; Recent Advances in Ligand Design Methods; Introduction; Classes of Ligand Design Methods; Other Factors to Consider When Evaluating a Ligand Design Method; Organization of This Chapter; Overview of Classes of De Novo Design Methods; Category 1. Fragment Location (Fragment Placement) Methods; Category 2. Site Point Connection Methods; Category 3. Fragment Connection Methods; Category 4. Sequential Buildup Methods; Category 5. Whole Molecule Methods; Category 6. Random Connection/Disconnection Methods
Details of Specific De Novo Ligand Design MethodsFragment Location Methods; Site Point Connection Methods; Fragment Connection Methods; Sequential Buildup Methods; Whole Molecule Methods; Random Connection Methods; General Discussion of Ligand Design Approaches; Take-Home Lessons; Issues To Be Addressed in Ligand Design Software; Acknowledgments and Mea Culpas; References; Current Issues in De Novo Molecular Design; Introduction; Overview of De Novo Design Methods; Outline of Chapter; How Are the Design Constraints Derived?; Molecular Interactions; Characterizing a Receptor When No Receptor Structure Is AvailableScalar Constraints; Accuracy and Appropriateness of Constraints; What Chemical Diversity Is Available?; Fragment Library Issues; Building Strategies; How Is Molecular Flexibility Handled?; Ligand Flexibility; Receptor Flexibility; Future Directions for Flexibility; How Useful Are Current Scoring Functions?; Why Are Scoring Functions Needed?; What Is Available?; Critique of Current Scoring Methods Used in De Novo Design; Future Directions for Scoring Methods; How Are Large Numbers of Generated Structures Handled?; Currently Available Tools and Protocols DiscussionHow Are the Best Designs Verified?; Molecular Dynamics; Molecular Docking; Free Energy Calculations; What About the Interface?; Interface with the User; Interface to Other Design Tools; When Are De Novo Design Techniques Applicable?; Published Test Cases; Validated Examples; Discussion; Practical Advice on the Application of De Novo Design Methods; Conclusions; Acknowledgments; References; Theoretical and Practical Aspects of Three-Dimensional Quantitative Structure-Activity Relationships; An Introduction to the QSAR Problem; Chemical Space and the Linear Free Energy Formalism Hansch Analysis and Classical QSARThree-Dimensional QSAR: An Overview; Assumptions in 3D-QSAR; Current 3D-QSAR Methods; CoMFA Application Notes; Training Set Composition; Alignment Rules; Electrostadc Descriptors and Choice of Partial Atomic Charges; CoMFA Region Description; CoMFA Standard Fields; Additional CoMFA Fields; PCA/PLS: A Brief Overview; Cross-Validation Techniques; Frequently Used Statistical Indices in 3D-QSAR; Interpretation of CoMFA Results; Model Predictivity; Explanatory Power; Model Simplicity; Variable Selection; Lateral Validation; Basic Qualities of a Good QSAR Model Final Remarks |
| Record Nr. | UNINA-9910143986103321 |
| New York, : Wiley-VCH, 1997 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
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 . Volume 11 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . Volume 11 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, : Wiley-VCH, 1997 |
| Descrizione fisica | 1 online resource (458 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 |
1-282-30812-2
9786612308123 0-470-12588-8 0-470-12615-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry Volume 11; Contents; Recent Advances in Ligand Design Methods; Introduction; Classes of Ligand Design Methods; Other Factors to Consider When Evaluating a Ligand Design Method; Organization of This Chapter; Overview of Classes of De Novo Design Methods; Category 1. Fragment Location (Fragment Placement) Methods; Category 2. Site Point Connection Methods; Category 3. Fragment Connection Methods; Category 4. Sequential Buildup Methods; Category 5. Whole Molecule Methods; Category 6. Random Connection/Disconnection Methods
Details of Specific De Novo Ligand Design MethodsFragment Location Methods; Site Point Connection Methods; Fragment Connection Methods; Sequential Buildup Methods; Whole Molecule Methods; Random Connection Methods; General Discussion of Ligand Design Approaches; Take-Home Lessons; Issues To Be Addressed in Ligand Design Software; Acknowledgments and Mea Culpas; References; Current Issues in De Novo Molecular Design; Introduction; Overview of De Novo Design Methods; Outline of Chapter; How Are the Design Constraints Derived?; Molecular Interactions; Characterizing a Receptor When No Receptor Structure Is AvailableScalar Constraints; Accuracy and Appropriateness of Constraints; What Chemical Diversity Is Available?; Fragment Library Issues; Building Strategies; How Is Molecular Flexibility Handled?; Ligand Flexibility; Receptor Flexibility; Future Directions for Flexibility; How Useful Are Current Scoring Functions?; Why Are Scoring Functions Needed?; What Is Available?; Critique of Current Scoring Methods Used in De Novo Design; Future Directions for Scoring Methods; How Are Large Numbers of Generated Structures Handled?; Currently Available Tools and Protocols DiscussionHow Are the Best Designs Verified?; Molecular Dynamics; Molecular Docking; Free Energy Calculations; What About the Interface?; Interface with the User; Interface to Other Design Tools; When Are De Novo Design Techniques Applicable?; Published Test Cases; Validated Examples; Discussion; Practical Advice on the Application of De Novo Design Methods; Conclusions; Acknowledgments; References; Theoretical and Practical Aspects of Three-Dimensional Quantitative Structure-Activity Relationships; An Introduction to the QSAR Problem; Chemical Space and the Linear Free Energy Formalism Hansch Analysis and Classical QSARThree-Dimensional QSAR: An Overview; Assumptions in 3D-QSAR; Current 3D-QSAR Methods; CoMFA Application Notes; Training Set Composition; Alignment Rules; Electrostadc Descriptors and Choice of Partial Atomic Charges; CoMFA Region Description; CoMFA Standard Fields; Additional CoMFA Fields; PCA/PLS: A Brief Overview; Cross-Validation Techniques; Frequently Used Statistical Indices in 3D-QSAR; Interpretation of CoMFA Results; Model Predictivity; Explanatory Power; Model Simplicity; Variable Selection; Lateral Validation; Basic Qualities of a Good QSAR Model Final Remarks |
| Record Nr. | UNINA-9910818380103321 |
| New York, : Wiley-VCH, 1997 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
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-9910828092803321 |
| New York, : Wiley-VCH, c1997 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . 8 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . 8 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, : Wiley-VCH, 1996 |
| Descrizione fisica | 1 online resource (349 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 |
1-282-30825-4
9786612308253 0-470-12585-3 0-470-12612-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry 8; Contents; Computations in Treating Fullerenes and Carbon Aggregates; Introduction; Relevant Methodology; Hypersurface Stationary Points; Semiempirical Methods; Ab Initio Computations; Algebraic Enumerations; Absolute and Relative Stabilities of Fullerenes; Illustrative Applications; Small Carbon Clusters; Higher Fullerenes; Functionalized Fullerenes; Acknowledgment; References; Pseudopotential Calculations of Transition Metal Compounds: Scope and Limitations; Introduction; Scope; Application of Quantum Mechanical Methods; Heavy-Atom Molecules
Pseudopotential Methods: An OverviewTechnical Aspects of Pseudopotential Calculations; General Rules for Calculating Transition Metal Complexes with ECP Methods; Some Remarks About Calculating Transition Metal Compounds and Molecules of Main Group Elements; Results and Discussion of Selected Examples; Carbonyl Complexes; Methyl and Phenyl Compounds of Late Transition Metals; Carbene and Carbyne Complexes; Oxo and Nitrido Complexes; Alkyne and Vinylidene Complexes in High Oxidation States; Chelate Complexes of TiCl, and CH3TiCl3; Conclusion and Outlook; Acknowledgment; References Effective Core Potential Approaches to the Chemistry of the Heavier ElementsIntroduction; 0bjective; The Challenges of Computational Chemistry of the Heavier Elements; Increasing Numbers of Electrons and Orbitals; The Electron Correlation Problem; Relativistic Effects; The Promise of Computational Chemistry Across the Periodic Table; Effective Core Potential Methods; Derivation of Effective Core Potentials and Valence Basis Sets; Selecting a Generator State; Nodeless Pseudo-orbitals; Relativistic Effective Potentials (REPs) and Averaged REPs; Analytical Representation for the Pseudo-orbitals Analytical Forms for the PotentialsOptimized Valence Basis Sets; Computational Methods; Representative Examples: Main Group Chemistry; Alkali and Alkaline Earth Metals; Triels; Tetrels; Pnictogens; Representative Examples: Transition Metal and Lanthanide Chemistry; Core Size; Valence Basis Sets; Energetics; Metal-Oxo Complexes; Multiply Bonded Transition Metal Complexes of Heavier Main Group Elements; Bonding in Heavily loaded Complexes; Methane Activation; Summary and Prospectus; Acknowledgments; References; Relativistic Effects in Chemistry; Introduction; Nonrelativistic Quantum Mechanics General TheoryThe LCAO Expansion; Electron Correlation; Relativistic Quantum Mechanics; General Principles; The Klein-Gordon Equation; The Dirac Equation; Transformation to Two- and One-Component Theory; The Foldy-Wouthuysen Transformation; The "Douglas-Kroll" Transformation; Applications; Four-Component Methods; Comparison of Methods; Conclusions; References; The Ab Initio Computation of Nuclear Magnetic Resonance Chemical Shielding; Introduction; The General Problem; Theory; The Basic Quantum Mechanics; The Gauge Problem; What Is Observed?; Shift and Shielding Scales; How Well Can We Do? A Sample Calculation |
| Record Nr. | UNINA-9910143986703321 |
| New York, : Wiley-VCH, 1996 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . 9 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . 9 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, : Wiley-VCH, 1996 |
| Descrizione fisica | 1 online resource (318 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 |
1-282-30837-8
9786612308376 0-470-12586-1 0-470-12613-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry 9; Contents; Peptide Mimetic Design with the Aid of Computational Chemistry; Introduction; Peptide Mimetic Design Considerations; Case Studies in Peptide Mimetic Design; Human Leukocyte Elastase; The Renin-Angiotensin System; Renin; Angiotensin-Converting Enzyme; Angiotensin II; Combined Angiotensin-Converting Enzyme and Neutral Endopeptidase; Human Immunodeficiency Virus Protease; CD4; Thermolysin; Collagenase; a-Amylase; Fibrinogen; Thrombin; Endothelin-1; Somatostatin; Growth Hormone; Oxytocin; Neurotensin; Enkephalin; Dopamine Receptor Modulating Peptide
Thyrotropin-Releasing HormoneSubstance P; R-Loop of Interleukin la; Bradykinin; Complementarity-Determining Regions; Gramicidin-S; Hypertrehalosemic Hormone; Erabutoxin B; Jaspamide; Taste Molecules; Other Mimetics; Summary of Computational Chemistry Techniques Applied to Peptide Mimetic Design; Nomenclature; Acknowledgment; References; Free Energy by Molecular Simulation; Introduction; Classical Statistical Thermodynamical Background; Computer Simulation Methods; Hamiltonian; Monte Carlo Simulations; Molecular Dynamics Simulations; Thermodynamic Perturbation; Thermodynamic Integration Thermodynamic CyclesPotentials of Mean Force; Free Energy Evaluations in Practice; Hamiltonian Coupling; Creation and Annihilation of Atoms; Constraints; Conformational Isomeric States; Long-Range Interactions; Boundary Conditions; Error Analysis; Sensitivity of Calculated Free Energies to Force Field Parameters; Electronic Polarization; Atomic Replacement Calculations; Recommendations; Free Energy Methodology; Choice of Pathway; Standard Protocol; Analysis of Results; Conclusion; Acknowledgment; References The Application of Molecular Modeling Techniques to the Determination of Oligosaccharide Solution ConformationsIntroduction; Carbohydrate Conformational Analysis: The Motivation and the Challenge; Electronic Effects and Carbohydrate Conformation; Carbohydrate Force Fields: An Overview; Hard Sphere Exo-Anomeric (HSEA) and Monte Carlo Methods; MM2/MM3; Macromolecular Force Fields and Molecular Dynamics Simulations; Role of Water-Sugar Interactions; Conclusions; References; Molecular Mechanics Calculated Con formational Energies of Organic Molecules: A Comparison of Force Fields; Introduction The Principles of Molecular MechanicsForms of Potential Energy Functions; Bond Stretching/Compression Functions; Bond Angle Bending Functions; Torsional Functions; Van der Waals Functions; Electrostatic Functions; Cross-Terms; Conjugated Systems; Parameterization; Comparisons of Calculated Conformational Energies; Reproducibility of Conformational Energies; Summary and Conclusions; Acknowledgments; References; Molecular Shape Descriptors; Introduction; Hierarchical Levels of Molecular Shape and Shape Descriptors; Some Notions Regarding Molecular Shape and Scaling Classification of Molecular Models and Shape Descriptors |
| Record Nr. | UNINA-9910143986403321 |
| New York, : Wiley-VCH, 1996 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . 7 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . 7 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, : Wiley-VCH, c1996 |
| Descrizione fisica | 1 online resource (441 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 |
1-282-30832-7
9786612308321 0-470-12584-5 0-470-12611-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry 7; Contents; Similarity Searching in Databases of Chemical Structures; Introduction; Chemical Information Systems; Representation and Substructure Searching of 2D Chemical Structures; Representation and Substructure Searching of 3D Chemical Structures; Limitations of Substructure Searching; Similarity Searching in Databases of 2D Structures; Introduction; Structural Descriptors; Weighting Schemes; Similarity Coefficients; Examples of 2D Similarity-Searching Systems; Clustering Databases of 2D Structures; Introduction; Hierarchical Clustering
Nonhierarchical ClusteringDissimilarity Approaches; Similarity Searching in Databases of 3D Structures; Introduction; Global Measures for 3D Similarity Searching; Local Measures for Distance-Based 3D Similarity Searching; Flexible Similarity Searching; Docking Procedures; Conclusions; Overview; Efficiency of Searching; Applications of Similarity Searching; Future Developments; Acknowledgments; References; Three-Dimensional Structure Database Searches; 3D Database Searching and the Drug Design Process; Advances in 3D Search Methodology; 3D Database and Pharmacophore Query Construction Structure GenerationAtom Typing on Compound Registration; Search-Time-Defined Atom Environment; Dealing with Conformational Flexibility; Explicit Conformation Storage; 3D Screens Incorporating Conformational Flexibility; Torsional Fitting; Choice of Technique; Pharmacophore Generation and Validation; Molecular Graphics; Automating the Search for Pharmacophores; Molecular Similarity Calculations; Pharmacophore Validation; Pharmacophore Search Successes; Receptor-Constrained 3D Screening; Shape-Constrained 3D Database Searches; Vector-Constrained 3D Searches; De Novo Design; Conclusions AcknowledgmentsReferences; Methods and Applications of Combined Quantum Mechanical and Molecular Mechanical Potentials; Introduction; Incorporation of Explicit Solvent Effects in Quantum Mechanical Calculations; Combined Quantum Mechanical and Molecular Mechanical Potentials; Boundary Conditions; Dividing Covalent Bonds across the QM and MM Regions; Solvent Polarization Effects; Simulation of Excited States and Solvatochromic Spectral Shifts; The QM Method; Implementations; A Critical Evaluation of the Combined Semiempirical AMl/MM Model; Bimolecular Hydrogen-Bonding Interactions Free Energies of Solvation of Organic CompoundsElectronic Polarization; Conformational Equilibria in Aqueous and Organic Solutions; Relative Free Energies of Tautomeric Equilibria in Pyridone; Solvent Effects on Chemical Reactions; The Claisen Rearrangement of Allyl Vinyl Ether; Simulations of Nucleophilic Substitution Reactions; The Decarboxylation Reaction of 3-Carboxybenzisoxagole; Potential Surface for the Proton Transfer in [H3N-H-NH3]; Solvatochromic Shifts of Acetone in Aqueous and Organic Solutions; Enzymatic Reaction and Chemisorption on Surfaces; Conclusions; Acknowledgments References |
| Record Nr. | UNINA-9910143987103321 |
| New York, : Wiley-VCH, c1996 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
