05569nam 2200733Ia 450 991082285660332120200520144314.01-280-34388-597866103438810-470-35046-60-471-46664-60-471-46663-8(CKB)111087027115166(EBL)468606(OCoLC)814356074(SSID)ssj0000237634(PQKBManifestationID)11924864(PQKBTitleCode)TC0000237634(PQKBWorkID)10192395(PQKB)10113237(MiAaPQ)EBC468606(Au-PeEL)EBL468606(CaPaEBR)ebr10304219(CaONFJC)MIL34388(iGPub)WILEYB0014291(EXLCZ)9911108702711516620090926d2003 uy 0engur|n|---|||||txtccrReviews in computational chemistryVolume 19 /edited by Kenny B. Lipkowitz, Raima Larter, and Thomas R. Cundari1st ed.New York VCH/Wiley-VCH20031 online resource (419 p.)Reviews in computational chemistry ;v. 19Description based upon print version of record.0-471-23585-7 Includes bibliographical references and indexes.Reviews 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 MethodAtom-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; StructureHydration 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 TheoryAb 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 DynamicsProtonated 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 GeometriesFinite-Difference/Finite-Element AlgorithmsThe 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-mathemReviews in Computational ChemistryChemistryData processingChemistryMathematicsChemistryData processing.ChemistryMathematics.542.85542/.8Lipkowitz Kenny B855564Larter Raima1645058Cundari Thomas R1634297MiAaPQMiAaPQMiAaPQBOOK9910822856603321Reviews in computational chemistry3991287UNINA