05001nam 2200649Ia 450 991083012670332120230421044546.01-282-30842-497866123084200-470-12580-20-470-12607-8(CKB)1000000000376101(EBL)468830(OCoLC)609847558(SSID)ssj0000308378(PQKBManifestationID)11244365(PQKBTitleCode)TC0000308378(PQKBWorkID)10251830(PQKB)10177675(MiAaPQ)EBC468830(EXLCZ)99100000000037610119920731d1992 uy 0engur|n|---|||||txtccrReviews in computational chemistry III /edited by Kenny B. Lipkowitz and Donald B. BoydNew York, NY VCHc19921 online resource (290 p.)Reviews in computational chemistry ;3Description based upon print version of record.0-471-18853-0 Includes bibliographical references and indexes.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 GradientPreconditioningNonlinear 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 SymmetryEarly 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 MethodBuild-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 ConformationsTime-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 RelationshipPattern Recognition TechniquesFrom reviews of the series:'Many of the articles are indeed accessible to any interested nonspecialist, even without theoretical background.'Journal of the American Chemical Society'...an invaluable resource for the serious molecular modeler.' Chemical Design Automation NewsReviews in Computational ChemistryChemistryData processingChemistryMathematicsChemistryData processing.ChemistryMathematics.542.85542/.8Lipkowitz Kenny B855564Boyd Donald B855565MiAaPQMiAaPQMiAaPQBOOK9910830126703321Reviews in computational chemistry III3071319UNINA