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 . 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 |
| 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-9910830966203321 |
| 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 |
| 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-9910830564303321 |
| New York, : Wiley-VCH, c1996 | ||
| 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 |
| 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-9910829957903321 |
| 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 |
| 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-9910841396003321 |
| New York, : Wiley-VCH, 1996 | ||
| 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 |
| 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-9910841406203321 |
| 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 |
| 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-9910841066403321 |
| New York, : Wiley-VCH, c1996 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . 6 / / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . 6 / / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, : Wiley-VCH, 1995 |
| Descrizione fisica | 1 online resource (502 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 |
1-282-30820-3
9786612308208 0-470-12583-7 0-470-12610-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry 6; Contents; Continuum Solvation Models: Classical and Quantum Mechanical Implementations; Introduction; Aqueous Solvation Components; Aqueous Solvation Modeling; Thermodynamics of Solvation; Continuum Solvation Models: Theory and Applicability; Classical Models; Quantum Mechanical Models; Comparison of Continuum Models; Survey of Selected SMx Results; Organic Chemistry; Biochemistry; Future Directions and Concluding Remarks; Acknowledgments; References; Molecular Mechanics Force Fields for Modeling Inorganic and Organometallic Compounds; Introduction
Molecular Mechanics Force Fields and Inorganic ProblemsReviews; What Makes Inorganic Problems Different?; The Valence Force Field and Organic Molecular Mechanics Computations; Problems in Extending Molecular Mechanics Methods to Inorganic Systems; Alternatives to the Standard Molecular Mechanics Force Fields; Applications of Molecular Mechanics to Transition Metal Complexes; Macrocyclic Ligands; Open-Chain Ligands; Ligand Steric Effects; Organometallic Complexes; Catalysis; Transition Metal Clusters; Main Group Molecular Mechanics; Small Molecules; Large Systems; Summary; References Computational Methods for Modeling Polymers: An IntroductionGoing From Small Molecules to Large Ones; Overview of the Literature; The Scope of Quantum Mechanical Calculations for Polymers; Molecular Mechanics and Atomistic Simulations; General Principles of Molecular Dynamics; General Principles of the Monte Carlo Method; Not All Macromolecules are Alike: What Works for Proteins May Not Work for Synthetic Polymers; Single Chain Studies; Simple Polymer Chain Models; The Venerable Rotational Isomeric State Model; Dynamic Rotational Isomeric State (DRIS) Model Monte Carlo Simulations of Single ChainsApplications of Molecular Dynamics Studies of Single Chains; Modeling Amorphous Polymers in the Bulk; Applications Based on Molecular Dynamics Methods; Applications Based on Monte Carlo Methods; Polymer Reference Site Interaction Model (PRISM); Concluding Remarks; Acknowledgments; References; High Performance Computing in Computational Chemistry: Methods and Machines; Introduction; Background Concepts and Nomenclature; Nonuniform Memory Access (NUMA); Granularity of Tasks; Load Balance; Amdahl's Law; Application Performance Modeling Programming Models and ToolsParallel Programming Languages and Environments; High Performance FORTRAN; Message Passing; Ada; Occam; Linda; Strand and PCN; Requisite Computer Science Efforts; Parallel Linear Algebra; Performance Analysis; Large-Scale Software and Message Passing; Partial Review of Chemistry Applications Development; General Overview; The LCAP Project; Molecular Electronic Structure; Survey of Parallel Electronic Structure Developments; Molecular Dynamics; Reactive Scattering and Quantum Dynamics; Conclusions; Concept Glossary; Appendix; MPP Systems; MPP Hardware and Software MasPar, MP-1 and MP-2 (DECmpp 12000) |
| Record Nr. | UNINA-9910143987503321 |
| New York, : Wiley-VCH, 1995 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . 6 / / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . 6 / / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, : Wiley-VCH, 1995 |
| Descrizione fisica | 1 online resource (502 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 |
1-282-30820-3
9786612308208 0-470-12583-7 0-470-12610-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry 6; Contents; Continuum Solvation Models: Classical and Quantum Mechanical Implementations; Introduction; Aqueous Solvation Components; Aqueous Solvation Modeling; Thermodynamics of Solvation; Continuum Solvation Models: Theory and Applicability; Classical Models; Quantum Mechanical Models; Comparison of Continuum Models; Survey of Selected SMx Results; Organic Chemistry; Biochemistry; Future Directions and Concluding Remarks; Acknowledgments; References; Molecular Mechanics Force Fields for Modeling Inorganic and Organometallic Compounds; Introduction
Molecular Mechanics Force Fields and Inorganic ProblemsReviews; What Makes Inorganic Problems Different?; The Valence Force Field and Organic Molecular Mechanics Computations; Problems in Extending Molecular Mechanics Methods to Inorganic Systems; Alternatives to the Standard Molecular Mechanics Force Fields; Applications of Molecular Mechanics to Transition Metal Complexes; Macrocyclic Ligands; Open-Chain Ligands; Ligand Steric Effects; Organometallic Complexes; Catalysis; Transition Metal Clusters; Main Group Molecular Mechanics; Small Molecules; Large Systems; Summary; References Computational Methods for Modeling Polymers: An IntroductionGoing From Small Molecules to Large Ones; Overview of the Literature; The Scope of Quantum Mechanical Calculations for Polymers; Molecular Mechanics and Atomistic Simulations; General Principles of Molecular Dynamics; General Principles of the Monte Carlo Method; Not All Macromolecules are Alike: What Works for Proteins May Not Work for Synthetic Polymers; Single Chain Studies; Simple Polymer Chain Models; The Venerable Rotational Isomeric State Model; Dynamic Rotational Isomeric State (DRIS) Model Monte Carlo Simulations of Single ChainsApplications of Molecular Dynamics Studies of Single Chains; Modeling Amorphous Polymers in the Bulk; Applications Based on Molecular Dynamics Methods; Applications Based on Monte Carlo Methods; Polymer Reference Site Interaction Model (PRISM); Concluding Remarks; Acknowledgments; References; High Performance Computing in Computational Chemistry: Methods and Machines; Introduction; Background Concepts and Nomenclature; Nonuniform Memory Access (NUMA); Granularity of Tasks; Load Balance; Amdahl's Law; Application Performance Modeling Programming Models and ToolsParallel Programming Languages and Environments; High Performance FORTRAN; Message Passing; Ada; Occam; Linda; Strand and PCN; Requisite Computer Science Efforts; Parallel Linear Algebra; Performance Analysis; Large-Scale Software and Message Passing; Partial Review of Chemistry Applications Development; General Overview; The LCAP Project; Molecular Electronic Structure; Survey of Parallel Electronic Structure Developments; Molecular Dynamics; Reactive Scattering and Quantum Dynamics; Conclusions; Concept Glossary; Appendix; MPP Systems; MPP Hardware and Software MasPar, MP-1 and MP-2 (DECmpp 12000) |
| Record Nr. | UNINA-9910830966503321 |
| New York, : Wiley-VCH, 1995 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . 6 / / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . 6 / / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, : Wiley-VCH, 1995 |
| Descrizione fisica | 1 online resource (502 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 |
1-282-30820-3
9786612308208 0-470-12583-7 0-470-12610-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry 6; Contents; Continuum Solvation Models: Classical and Quantum Mechanical Implementations; Introduction; Aqueous Solvation Components; Aqueous Solvation Modeling; Thermodynamics of Solvation; Continuum Solvation Models: Theory and Applicability; Classical Models; Quantum Mechanical Models; Comparison of Continuum Models; Survey of Selected SMx Results; Organic Chemistry; Biochemistry; Future Directions and Concluding Remarks; Acknowledgments; References; Molecular Mechanics Force Fields for Modeling Inorganic and Organometallic Compounds; Introduction
Molecular Mechanics Force Fields and Inorganic ProblemsReviews; What Makes Inorganic Problems Different?; The Valence Force Field and Organic Molecular Mechanics Computations; Problems in Extending Molecular Mechanics Methods to Inorganic Systems; Alternatives to the Standard Molecular Mechanics Force Fields; Applications of Molecular Mechanics to Transition Metal Complexes; Macrocyclic Ligands; Open-Chain Ligands; Ligand Steric Effects; Organometallic Complexes; Catalysis; Transition Metal Clusters; Main Group Molecular Mechanics; Small Molecules; Large Systems; Summary; References Computational Methods for Modeling Polymers: An IntroductionGoing From Small Molecules to Large Ones; Overview of the Literature; The Scope of Quantum Mechanical Calculations for Polymers; Molecular Mechanics and Atomistic Simulations; General Principles of Molecular Dynamics; General Principles of the Monte Carlo Method; Not All Macromolecules are Alike: What Works for Proteins May Not Work for Synthetic Polymers; Single Chain Studies; Simple Polymer Chain Models; The Venerable Rotational Isomeric State Model; Dynamic Rotational Isomeric State (DRIS) Model Monte Carlo Simulations of Single ChainsApplications of Molecular Dynamics Studies of Single Chains; Modeling Amorphous Polymers in the Bulk; Applications Based on Molecular Dynamics Methods; Applications Based on Monte Carlo Methods; Polymer Reference Site Interaction Model (PRISM); Concluding Remarks; Acknowledgments; References; High Performance Computing in Computational Chemistry: Methods and Machines; Introduction; Background Concepts and Nomenclature; Nonuniform Memory Access (NUMA); Granularity of Tasks; Load Balance; Amdahl's Law; Application Performance Modeling Programming Models and ToolsParallel Programming Languages and Environments; High Performance FORTRAN; Message Passing; Ada; Occam; Linda; Strand and PCN; Requisite Computer Science Efforts; Parallel Linear Algebra; Performance Analysis; Large-Scale Software and Message Passing; Partial Review of Chemistry Applications Development; General Overview; The LCAP Project; Molecular Electronic Structure; Survey of Parallel Electronic Structure Developments; Molecular Dynamics; Reactive Scattering and Quantum Dynamics; Conclusions; Concept Glossary; Appendix; MPP Systems; MPP Hardware and Software MasPar, MP-1 and MP-2 (DECmpp 12000) |
| Record Nr. | UNINA-9910841383503321 |
| New York, : Wiley-VCH, 1995 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . V / / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . V / / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, : Wiley-VCH, 1994 |
| Descrizione fisica | 1 online resource (482 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 |
1-282-30818-1
9786612308185 0-470-12582-9 0-470-12609-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry V; Contents; The Development of Computational Chemistry in the United States; Introduction; Beginnings; Stored Program Digital Computers; The Introduction of Computers to Chemistry; The Development of Model-Based Computationally Intensive Methods; Expansion and Extension; Number Crunching; Artificial Intelligence; Questions of Patronage; The Quantum Chemistry Program Exchange; Government Funding of Chemistry; The Westheimer Report; A Bid for Big Science; Computational Support for Theoretical Chemistry
Efforts to Create a National Center for Computation in ChemistryThe National Resource for Computation in Chemistry; Epilogue; Acknowledgments; References; Applications of Post-Hartree-Fock Methods: A Tutorial; Introduction; Independent Particle Model; Correlation Problem; Methods for Electron Correlation; Methods; Numerical Results for Potential Energy Curves; Basis Sets; Molecular Geometries; Vibrational Spectra; Photoelectron Spectra; Ionization Potentials; Electron Afinities; Electronic Spectra; Molecular Properties; First-Order Properties; Second-Order Properties Nuclear Magnetic ResonanceAcknowlegments; Appendix on Quadratic Configuration Interaction (QCl); References; Population Analysis and Electron Densities from Quantum Mechanics; Introduction: Defining the Grail; Computational Approaches: Pathways to the Grail; Orbital-Based Methods; Spatially Based Methods; Alternative Methods; Examples, Comparisons, Benefits, and Faults: Where Is the Grail?; Basis Set Dependence; Effect of Electron Correlation on Populations; Comparisons of Population Analysis of Small Organic Compounds; Organolithium Compounds Resonance in hides , Carboxylic Acids, and Related CompoundsSuggestions for the User: Avoiding Traps Along the Path; Conclusion: Is the Pursuit of the Grail Doomed?; References; Biological Applications of Electrostatic Calculations and Brownian Dynamics Simulations; Introduction; Electrostatics; Theory of Poisson-Boltzmann (PB) Methods; Short-Range Electrostatic Interactions; Brownian Dynamics Simulations; Theory; Examples; Conclusion; Acknowledgments; References; Computer Simulation of Lipid Systems; Introduction; Polymorphism in Lipid-Water Systems; Modeling Strategies Monte Carlo Importance Sampling38Molecular Dynamics41; Brownian Dynamics and Stochastic Boundary Molecular Dynamics; Interaction Potentials; Parameterization; Modeling of Lipid-Water Systems; Lipid Aggregation Studies; Dynamic Simulations with Atom-Atom Potentials; Bilayer Simulations; Membrane Transport; Nonlamellar Phases; Long-Time Dynamics of Bilayers; Lipid-Cholesterol Interactions; Conclusions and Future Prospects; Acknowledgment; References; Distance Geometry in Molecular Modeling; Introduction; Overview of Distance Geometry as a General Model Builder Where Do Distance Constraints Come from? |
| Record Nr. | UNINA-9910143987903321 |
| New York, : Wiley-VCH, 1994 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
