LEADER 05434nam 2200673Ia 450 001 9910818456003321 005 20230421044611.0 010 $a1-282-30848-3 010 $a9786612308482 010 $a0-470-12589-6 010 $a0-470-12616-7 035 $a(CKB)1000000000376109 035 $a(EBL)468824 035 $a(OCoLC)746577096 035 $a(SSID)ssj0000308368 035 $a(PQKBManifestationID)11226679 035 $a(PQKBTitleCode)TC0000308368 035 $a(PQKBWorkID)10258024 035 $a(PQKB)11503409 035 $a(MiAaPQ)EBC468824 035 $a(Au-PeEL)EBL468824 035 $a(CaPaEBR)ebr10342965 035 $a(EXLCZ)991000000000376109 100 $a19920731d1998 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aReviews in computational chemistry$hVolume 12$b[electronic resource] /$fedited by Kenny B. Lipkowitz and Donald B. Boyd 210 $aNew York $cWiley-VCH$d1998 215 $a1 online resource (434 p.) 225 0 $aReviews in computational chemistry ;$v12 300 $aDescription based upon print version of record. 311 $a0-471-24671-9 320 $aIncludes bibliographical references and indexes. 327 $aReviews 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 Methods 327 $aApplication 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 Procedures 327 $aStep-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 Derivatives 327 $aNumerical 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 Context 327 $aApplication 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 Interactions 327 $aSimulation Methods 330 $aVOLUME 12: REVIEWS IN COMPUTATIONAL CHEMISTRY Kenny B. Lipkowitz and Donald B. Boyd HOW DOES ONE COMPUTE FREE ENERGY AND ENTROPY FROM MOLECULAR SIMULATIONS? WHAT HAPPENS WHEN SIMULATIONS ARE RUN WITH CONSTRAINTS? HOW SHOULD SIMULATIONS BE PERFORMED TO MODEL INTERFACIAL PHENOMENA? HOW IS DENSITY FUNCTIONAL THEORY USED TO SIMULATE MATERIALS? WHAT QUANTUM MECHANICAL METHODS SHOULD BE USED TO COMPUTE NONLINEAR OPTICAL PROPERTIES OF MATERIALS? WHICH PARAMETERS ARE MOST INFLUENTIAL IN A MOLECULAR SIMULATION? HOW CAN CRYSTAL STRUCTURES BE PREDICTED? TUTORIALS PROVIDING ANSWERS TO THESE QUESTIONS 410 0$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 $a9910818456003321 996 $aReviews in computational chemistry$91910004 997 $aUNINA