05434nam 2200673Ia 450 991081845600332120230421044611.01-282-30848-397866123084820-470-12589-60-470-12616-7(CKB)1000000000376109(EBL)468824(OCoLC)746577096(SSID)ssj0000308368(PQKBManifestationID)11226679(PQKBTitleCode)TC0000308368(PQKBWorkID)10258024(PQKB)11503409(MiAaPQ)EBC468824(Au-PeEL)EBL468824(CaPaEBR)ebr10342965(EXLCZ)99100000000037610919920731d1998 uy 0engur|n|---|||||txtccrReviews in computational chemistryVolume 12[electronic resource] /edited by Kenny B. Lipkowitz and Donald B. BoydNew York Wiley-VCH19981 online resource (434 p.)Reviews in computational chemistry ;12Description based upon print version of record.0-471-24671-9 Includes bibliographical references and indexes.Reviews in Computational Chemistry Volume 12; Contents; Calculation of the Free Energy and the Entropy of Macromolecular Systems by Computer Simulation; Introduction; Statistical Mechanics of Fluids and Chain Systems; The Partition Function and the Boltzmann Probability Density; The Absolute Entropy and Free Energy as Ensemble Averages; Fluctuations; Entropy and Free Energy Differences by "Calorimetric" Thermodynamic Integration; The Kirkwood and Zwanzig Equations; Basic Sampling Theory and Simulation; Importance Sampling; The Monte Carlo and Molecular Dynamics MethodsApplication of the MC and MD Methods to Macromolecular SystemsDirect Methods for Calculating the Entropy of Proteins; The Harmonic Approximation; The Quasi-Harmonic Approximation; Free Energy from ; Applications of Integration and Importance Sampling Techniques; Calculations by Calorimetric Integration and Perturbation Methods; Umbrella Sampling and the Potential of Mean Force; Thermodynamic Cycles; Historical Perspective; Free Energy of Enzyme-Ligand Binding; Application of Thermodynamic Cycles; New Perturbation-Related Procedures; Entropy from Linear Buildup ProceduresStep-by-Step Construction Methods for PolymersDirect Methods for Calculating the Entropy from MC and MD Samples; The Stochastic Models Method of Alexandrowicz and Its Implications; Additional Methods for Calculating the Entropy; The Multicanonical Approach; Calculation of Entropy by Adiabatic Switching; Four Additional Methods; Summary; Acknowledgments; References; Molecular Dynamics with General Holonomic Constraints and Application to Internal Coordinate Constraints; Introduction; The Analytical Method of Constraint Dynamics; Computation of the Forces of Constraints and Their DerivativesNumerical Integration of the Equations of MotionError Analysis of the Analytical Method; Method of Edberg, Evans, and Morriss in Context; The Method of Undetermined Parameters; Computation of the Partially Constrained Coordinates; Computation of the Undetermined Parameters and the Constrained Coordinates; Error Analysis of the Method of Undetermined Parameters; Using the Method of Undetermined Parameters with the Basic Verlet Integration Algorithm; The Matrix Method; SHAKE; Physical Picture of SHAKE for Internal Coordinate Constraints; Method of Tobias and Brooks in ContextApplication to Internal Coordinate ConstraintsBond-Stretch Constraints; Angle-Bend Constraints; Torsional Constraints; Angle Constraint Versus Triangulation; Using the Method of Undetermined Parameters with the Velocity Verlet Integration Algorithm; RATTLE for General Holonomic Constraints; Application to Bond-Stretch, Angle-Bend, and Torsional Constraints; Further Developments and Future Prospects; Acknowledgments; References; Computer Simulation of Water Physisorption at Metal-Water Interfaces; Introduction; Modeling; Treatment of Water; Treatment of Metal-Water InteractionsSimulation MethodsVOLUME 12: REVIEWS IN COMPUTATIONAL CHEMISTRY Kenny B. Lipkowitz and Donald B. Boyd HOW DOES ONE COMPUTE FREE ENERGY AND ENTROPY FROM MOLECULAR SIMULATIONS? WHAT HAPPENS WHEN SIMULATIONS ARE RUN WITH CONSTRAINTS? HOW SHOULD SIMULATIONS BE PERFORMED TO MODEL INTERFACIAL PHENOMENA? HOW IS DENSITY FUNCTIONAL THEORY USED TO SIMULATE MATERIALS? WHAT QUANTUM MECHANICAL METHODS SHOULD BE USED TO COMPUTE NONLINEAR OPTICAL PROPERTIES OF MATERIALS? WHICH PARAMETERS ARE MOST INFLUENTIAL IN A MOLECULAR SIMULATION? HOW CAN CRYSTAL STRUCTURES BE PREDICTED? TUTORIALS PROVIDING ANSWERS TO THESE QUESTIONSReviews in Computational ChemistryChemistryData processingChemistryMathematicsChemistryData processing.ChemistryMathematics.542.85542/.8Lipkowitz Kenny B855564Boyd Donald B855565MiAaPQMiAaPQMiAaPQBOOK9910818456003321Reviews in computational chemistry1910004UNINA