Reviews in computational chemistry . II / / edited by Kenny B. Lipkowitz and Donald B. Boyd

• Pubblicazione: New York, N.Y., : VCH, c1991
• Descrizione fisica: 1 online resource (547 p.)
• Disciplina: 542.85; 542/.8
• Soggetto topico: Chemistry - Data processing; Chemistry - Mathematics
• Soggetto genere / forma: Electronic books.
• Altri autori: LipkowitzKenny B BoydDonald B
• Note generali: Description based upon print version of record.
• Nota di bibliografia: Includes bibliographical references and indexes.
• Nota di contenuto: Reviews in Computational Chemistry II; Contents; A Survey of Methods for Searching the Conformational Space of Small and Medium-Sized Molecules; Introduction; Conformational Analysis: Some Concepts; Conformational Searching: Statement of the Problem; Systematic Search Methods; Tree Representations and Their Use in Systematic Search; Implementations of the Systematic Search; Model Building Approaches and Symbolic Representations of Conformation; Molecular Models; The "Build-up" Approach: Polypeptides and DNA ; Symbolic Representations of Conformation and Their Use in Searching Conformational SpaceCrystallographic Databases and Conformational Analysis; Random Search Methods; Cartesian and Internal Coordinate Random Search Methods; Random Simulations and the Metropolis Algorithm; Further Uses of the Metropolis Algorithm in Random Searching Methods; Simulated Annealing; Distance Geometry and Related Methods; The Representation of Conformations Using Interatomic Distances; Detailed Description of the Distance Geometry Method ; The Generation of Conformations of a Simple Molecule Using Distance Geometry and Some Applications of the MethodEnergy Embedding; Related Approaches: Target Function Minimization, the Diffusion Equation Method, and the Ellipsoid Algorithm; Molecular Dynamics; The Molecular Dynamics Method; Using Molecular Dynamics to Search Conformational Space; Restrained Molecular Dynamics; Summary and Conclusions; References; Simplified Models for Understanding and Predicting Protein Structure; Introduction; Molecular Mechanics Modeling; Knowledge-Based Modeling; Semiempirical and Polymer Models ; ConclusionReferences; Molecular Mechanics: The Art and Science of Parameterization; Introduction; Molecular Mechanics Theory; History of Molecular Mechanics; Formulation of Molecular Mechanics; Bond Stretching; Angle Bending; Torsional Angles; van der Waals; Electrostatics; Cross Terms; Heats of Formation; Parameterization; References; New Approaches to Empirical Force Fields; Force Fields and Their Physical Significance; Introduction; The Basic Paradigm; System of Coordinates, Spectroscopic versus Empirical Force Fields, and the Assumption of Transferability; The Energy Expression ; Determining Force ConstantsDerivation of "Quantum Mechanical" Force Fields from Ab Initio Data: The Theory of Energy Derivatives; Specific Force Constant Analysis and Computational Observables; Applications of the Theory of Energy Second Derivatives; An lnitio Dihedral Potentials; Nonbonded Interactions; Conclusions; References; Calculating the Properties of Hydrogen Bonds by ab Initio Methods; Definition of a Hydrogen Bond; Geometry; Energetics; Electronic Rearrangement; Spectroscopic Criteria; Exceptions Make the Rules; Theoretical Framework; Perturbation Theory vs. Supermolecular Approach ; Components of Interaction Energy
• Sommario/riassunto: This second volume of the series 'Reviews in Computational Chemistry' explores new applications, new methodologies, and new perspectives. The topics covered include conformational analysis, protein folding, force field parameterizations, hydrogen bonding, charge distributions, electrostatic potentials, electronic spectroscopy, molecular property correlations, and the computational chemistry literature. Methodologies described include conformational search strategies, distance geometry, molecular mechanics, molecular dynamics, ab initio and semiempirical molecular orbital calculations, and quan
• Titolo autorizzato: Reviews in computational chemistry
• ISBN: 1-282-30843-2; 9786612308437; 0-470-12579-9; 0-470-12606-X
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Lingua di pubblicazione: Inglese
• Record Nr.: 9910143989103321
• Lo trovi qui: Univ. Federico II
• Serie: Reviews in Computational Chemistry