LEADER 04999nam 2200649Ia 450 001 996205067603316 005 20230421044546.0 010 $a1-282-30842-4 010 $a9786612308420 010 $a0-470-12580-2 010 $a0-470-12607-8 035 $a(CKB)1000000000376101 035 $a(EBL)468830 035 $a(OCoLC)609847558 035 $a(SSID)ssj0000308378 035 $a(PQKBManifestationID)11244365 035 $a(PQKBTitleCode)TC0000308378 035 $a(PQKBWorkID)10251830 035 $a(PQKB)10177675 035 $a(MiAaPQ)EBC468830 035 $a(EXLCZ)991000000000376101 100 $a19920731d1992 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aReviews in computational chemistry III /$fedited by Kenny B. Lipkowitz and Donald B. Boyd 210 $aNew York, NY $cVCH$dc1992 215 $a1 online resource (290 p.) 225 0 $aReviews in computational chemistry ;$v3 300 $aDescription based upon print version of record. 311 $a0-471-18853-0 320 $aIncludes bibliographical references and indexes. 327 $aReviews 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 Gradient 327 $aPreconditioningNonlinear 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 Symmetry 327 $aEarly 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 Method 327 $aBuild-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 Conformations 327 $aTime-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 Relationship 327 $aPattern Recognition Techniques 330 $aFrom reviews of the series:'Many of the articles are indeed accessible to any interested nonspecialist, even without theoretical background.'Journal of the American Chemical Society'...an invaluable resource for the serious molecular modeler.' Chemical Design Automation News 410 0$aReviews in Computational Chemistry 606 $aChemistry$xData processing 606 $aChemistry$xMathematics 615 0$aChemistry$xData processing. 615 0$aChemistry$xMathematics. 676 $a542.85 676 $a542/.8 701 $aLipkowitz$b Kenny B$0855564 701 $aBoyd$b Donald B$0855565 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a996205067603316 996 $aReviews in computational chemistry III$93071319 997 $aUNISA