LEADER 05473nam 2200673Ia 450 001 9910828092803321 005 20230421044607.0 010 $a1-282-30816-5 010 $a9786612308161 010 $a0-470-12587-X 010 $a0-470-12614-0 035 $a(CKB)1000000000376112 035 $a(EBL)468822 035 $a(OCoLC)746577096 035 $a(SSID)ssj0000308375 035 $a(PQKBManifestationID)11235236 035 $a(PQKBTitleCode)TC0000308375 035 $a(PQKBWorkID)10259332 035 $a(PQKB)11604370 035 $a(MiAaPQ)EBC468822 035 $a(Au-PeEL)EBL468822 035 $a(CaPaEBR)ebr10342818 035 $a(EXLCZ)991000000000376112 100 $a19920731d1997 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aReviews in computational chemistry$h10$b[electronic resource] /$fedited by Kenny B. Lipkowitz and Donald B. Boyd 210 $aNew York $cWiley-VCH$dc1997 215 $a1 online resource (360 p.) 225 0 $aReviews in computational chemistry ;$v10 300 $aDescription based upon print version of record. 311 $a0-471-18648-1 320 $aIncludes bibliographical references and indexes. 327 $aRevievvs 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 327 $aConformational 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 327 $aAppendix 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 327 $aVisualizing 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 327 $aInterpreting 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 327 $aAutocatalysis as a Source of Bistability 330 $aNot only a major reference work for sale to the library market, Reviews in Computational Chemistry is now a purchase by individuals due to the explosive growth in the use of computational chemistry throughout many scientific disciplines. In an instructional and nonmathematical style, these books provide an access to computational methods often outside a researcher's area of expertise. Volumes 9 & 10 represent the next two volumes in the successful series designed to help the chemistry community keep current with the many new developments in computational techniques. Many chapters are written a 410 0$aReviews in Computational Chemistry 606 $aChemistry$xData processing 606 $aChemistry$xMathematics 615 0$aChemistry$xData processing. 615 0$aChemistry$xMathematics. 676 $a540.285 676 $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 $a9910828092803321 996 $aReviews in computational chemistry$91910004 997 $aUNINA