05406nam 2200709 450 991014027070332120230803195628.01-118-75591-X1-118-75581-21-118-75598-7(CKB)2670000000547023(EBL)1652939(SSID)ssj0001209528(PQKBManifestationID)11791422(PQKBTitleCode)TC0001209528(PQKBWorkID)11171308(PQKB)10096898(OCoLC)878149524(MiAaPQ)EBC1652939(Au-PeEL)EBL1652939(CaPaEBR)ebr10851682(CaONFJC)MIL584536(OCoLC)874322383(EXLCZ)99267000000054702320140409h20142014 uy 0engur|n|---|||||txtccrAdvances in chemical physicsVolume 155 /edited by Stuart A Rice, Aaron R DinnerHoboken, New Jersey :John Wiley & Sons,2014.©20141 online resource (298 p.)Advances in Chemical Physics ;155Description based upon print version of record.1-118-75577-4 Includes bibliographical references and indexes.Advances in Chemical Physics; Contributors to Volume 155; Preface to The Series; Contents; Modeling Viral Capsid Assembly; I. Introduction; A. Virus Anatomies; B. Virus Assembly; 1. Experiments That Characterize Capsid Assembly; 2. Motivation for and Scope of Modeling; II. Thermodynamics of Capsid Assembly; A. Driving Forces; B. Law of Mass Action; 1. Estimating Binding Energies from Experiments; III. Modeling Self-Assembly Dynamics and Kinetics of Empty Capsids; A. Timescales for Capsid Assembly; 1. Scaling Estimates for Assembly Timescales; 2. Lag Times; 3. The Slow Approach to EquilibriumB. Rate Equation Models for Capsid AssemblyC. Particle-Based Simulations of Capsid Assembly Dynamics; D. Conclusions from Assembly Dynamics Models; E. Differences Among Models; F. Higher T Numbers; 1. Structural Stability of Different Capsid Geometries; 2. Dynamics of Forming Icosahedral Geometries; IV. Cargo-Containing Capsids; A. Structures; B. The Thermodynamics of Core-Controlled Assembly; C. Single-Stranded RNA Encapsidation; D. Dynamics of Assembly Around Cores; V. Outlook; ReferencesCharges at Aqueous Interfaces: Development of Computational Approaches in Direct Contact With ExperimentI. Introduction; II. Accounting for Polarizability Effects; A. Models with Explicit Polarization; B. Implicit Polarization via Charge Scaling; C. Beyond Conventional Force Fields; III. Case Studies; A. Hydroxide at Aqueous Interfaces; B. Solvated Electron at the Surface of Water; IV. Outlook; References; Solute Precipitate Nucleation: A Review of Theory and Simulation Advances; I. Introduction; II. Classical Nucleation Theory; A. Homogeneous Nucleation; B. Heterogeneous NucleationC. Nucleation TheoremIII. Two-Step Nucleation Theory; A. Metastable Fluid--Fluid Critical Points; B. Phenomenological Theories; C. Coupled Flux Theories and Concentration Fluctuation Gating; IV. Simulation Challenges; A. Landau Free Energies and Rare Events; B. Kramers--Langer--Berezhkovskii--Szabo (KLBS) Theory; C. Nucleus Size in Simulations; D. Which Nucleus Size Metric?; E. Open versus Closed Systems; V. Case Studies; A. Laser-Induced Nucleation; B. Nucleation of Methane Hydrates; C. Nucleation of Calcium Carbonate; VI. Closing Remarks; ReferencesWater in The Liquid State: A Computational ViewpointI. Introduction; II. Potential Energy Functions for Liquid Water; A. Heuristic Models; B. Multisite Models; 1. Three-Site Models; 2. Four-Site Models; 3. Five-Site Models; 4. Six Sites and Beyond; C. Molecular Multipole Models; 1. The Multipole Expansion; 2. The Approximate Multipole Expansion; D. Atomic Multipole Models; E. Summary; III. Multipoles; IV. The Water Molecule in the Pure Liquid; A. Nuclear Geometry; B. Electron Density; C. Multipole Moments; D. Electrostatic Potential; E. Summary; V. Liquid Water; A. Structure; B. DensityC. ThermodynamicsThe Advances in Chemical Physics series provides the chemical physics field with a forum for critical, authoritative evaluations of advances in every area of the discipline. This volume explores the following topics:Modeling Viral Capsid AssemblyCharges at Aqueous Interfaces: Development of Computational Approaches in Direct Contact With ExperimentSolute Precipitate Nucleation: a Review of Theory and Simulation AdvancesWater in the Liquid State: A Computational ViewpointConstruction of Energy Functions for Lattice Heteropolymer Models: Efficient Encodings foAdvances in Chemical Physics;155Chemical kineticsChemistry, Physical and theoreticalMolecular dynamicsChemical kinetics.Chemistry, Physical and theoretical.Molecular dynamics.541.394Rice Stuart A.Dinner Aaron R. MiAaPQMiAaPQMiAaPQBOOK9910140270703321Advances in chemical physics186097UNINA