LEADER 05252nam 2200649Ia 450 001 9910831035703321 005 20230331005411.0 010 $a1-282-30843-2 010 $a9786612308437 010 $a0-470-12579-9 010 $a0-470-12606-X 035 $a(CKB)1000000000376100 035 $a(EBL)468829 035 $a(OCoLC)609847555 035 $a(SSID)ssj0000308379 035 $a(PQKBManifestationID)11260636 035 $a(PQKBTitleCode)TC0000308379 035 $a(PQKBWorkID)10258257 035 $a(PQKB)11727594 035 $a(MiAaPQ)EBC468829 035 $a(EXLCZ)991000000000376100 100 $a19920605d1991 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aReviews in computational chemistry$hII /$fedited by Kenny B. Lipkowitz and Donald B. Boyd 210 $aNew York, N.Y. $cVCH$dc1991 215 $a1 online resource (547 p.) 225 1 $aReviews in Computational Chemistry ;$vv.2 300 $aDescription based upon print version of record. 311 $a0-471-18810-7 320 $aIncludes bibliographical references and indexes. 327 $aReviews 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 327 $aSymbolic 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 327 $aThe 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 327 $aConclusionReferences; 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 327 $aDetermining 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 327 $aComponents of Interaction Energy 330 $aThis second volume of the series 'Reviews in Computational Chemistry' explores new applications, new methodologies, and new perspectives. The topics covered include conformational analysis, protein folding, force field parameterizations, hydrogen bonding, charge distributions, electrostatic potentials, electronic spectroscopy, molecular property correlations, and the computational chemistry literature. Methodologies described include conformational search strategies, distance geometry, molecular mechanics, molecular dynamics, ab initio and semiempirical molecular orbital calculations, and quan 410 0$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 $a9910831035703321 996 $aReviews in computational chemistry$91910004 997 $aUNINA