LEADER 05569nam 2200733Ia 450 001 9910822856603321 005 20200520144314.0 010 $a1-280-34388-5 010 $a9786610343881 010 $a0-470-35046-6 010 $a0-471-46664-6 010 $a0-471-46663-8 035 $a(CKB)111087027115166 035 $a(EBL)468606 035 $a(OCoLC)814356074 035 $a(SSID)ssj0000237634 035 $a(PQKBManifestationID)11924864 035 $a(PQKBTitleCode)TC0000237634 035 $a(PQKBWorkID)10192395 035 $a(PQKB)10113237 035 $a(MiAaPQ)EBC468606 035 $a(Au-PeEL)EBL468606 035 $a(CaPaEBR)ebr10304219 035 $a(CaONFJC)MIL34388 035 $a(iGPub)WILEYB0014291 035 $a(EXLCZ)99111087027115166 100 $a20090926d2003 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aReviews in computational chemistry$hVolume 19 /$fedited by Kenny B. Lipkowitz, Raima Larter, and Thomas R. Cundari 205 $a1st ed. 210 $aNew York $cVCH/Wiley-VCH$d2003 215 $a1 online resource (419 p.) 225 0 $aReviews in computational chemistry ;$vv. 19 300 $aDescription based upon print version of record. 311 $a0-471-23585-7 320 $aIncludes bibliographical references and indexes. 327 $aReviews in Computational Chemistry Volume 19; Contents; 1. Computational Techniques and Strategies for Monte Carlo Thermodynamic Calculations, with Applications to Nanoclusters; Introduction; Metropolis Monte Carlo; Random-Number Generation: A Few Notes; The Generalized Metropolis Monte Carlo Algorithm; Metropolis Monte Carlo: The ""Classic"" Algorithm; The Barker-Watts Algorithm for Molecular Rotations; Equilibration: Why Wait?; Error Estimation; Quasi-ergodicity: An Insidious Problem; Overcoming Quasi-ergodicity; Mag-Walking; Subspace Sampling; Jump-Between-Wells Method 327 $aAtom-Exchange MethodHistogram Methods; Umbrella Sampling; J-Walking, Parallel Tempering, and Related Methods; J-Walking; Parallel Tempering; Jumping to Tsallis Distributions; Applications to Microcanonical Simulations; Multicanonical Ensemble/Entropy Sampling; Conclusions; Acknowledgments; References; 2. Computing Hydrophobicity; Introduction; Simulation Methods; Statistical Mechanics and Thermodynamics; Particle Insertion Methods; Perturbation Methods; Thermodynamic Integration; Free Energy and Structure; Entropy and Energy; Heat Capacity; Hydrophobic Hydration; Structure 327 $aHydration Free EnergyHydration Entropy and Energy; Hydration Heat Capacity; Water Mimics; Hydrophobic Interactions; Free Energy of Association; Entropy and Energy of Association; Heat Capacity of Association; Pressure Dependence of Hydrophobic Interactions; Outlook; Acknowledgments; References; 3. Born-Oppenheimer Direct Dynamics Classical Trajectory Simulations; Introduction; Classical Trajectory Simulations; Traditional Approach: Analytic Potential Energy Surfaces; Direct Dynamics Simulations; Born-Oppenheimer Direct Dynamics; Semiempirical Electronic Structure Theory 327 $aAb Initio Electronic Structure TheoryQM+MM and QM/MM Methods; Integrating the Classical Equations of Motion; Cartesian Coordinates; Instantaneous Normal-Mode Coordinates; Trajectory Initial Conditions; Unimolecular Reactions; Bimolecular Reactions; Exciting the Transition State; Gas-Surface Collisions; Importance of Quantum Effects; Bimolecular Reactions; Intramolecular Dynamics and Unimolecular Reactions; Summary; Applications of Born-Oppenheimer Direct Dynamics; Cyclopropane Stereomutation; Cl(-) + CH(3)Cl Central-Barrier Dynamics; OH(-) + CH(3)F Exit-Channel Dynamics 327 $aProtonated Glycine Surface-Induced DissociationConcluding Remarks; Acknowledgments; References; 4. The Poisson-Boltzmann Equation; Introduction; State of the Field; Overview of the Chapter; A Brief History; The Poisson-Boltzmann Equation; Analytical Solutions to the Poisson-Boltzmann Equation; Planar Geometry: The Membrane Model; Curved Surfaces: Cylinders and Spheres; Cylindrical Geometry: The Polymer Model; Spherical Geometry: The Micelle Model; Mixed-Geometry Studies; Numerical Solutions to the Poisson-Boltzmann Equation; One-Dimensional Geometries 327 $aFinite-Difference/Finite-Element Algorithms 330 $aThe Reviews in Computational Chemistry series brings together leading authorities in the field. The chapters in this book series are written to teach the newcomer and update the expert. Topics include computational chemistry, molecular modeling, computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). Detailed author and subject indices on each volume help the reader to quickly discover particular topics.The chapters are approached in a tutorial manner and written in a non-mathem 410 0$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 $aLarter$b Raima$01645058 701 $aCundari$b Thomas R$01634297 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910822856603321 996 $aReviews in computational chemistry$93991287 997 $aUNINA