LEADER 05406nam 2200709 450 001 9910822511803321 005 20230803195628.0 010 $a1-118-75591-X 010 $a1-118-75581-2 010 $a1-118-75598-7 035 $a(CKB)2670000000547023 035 $a(EBL)1652939 035 $a(SSID)ssj0001209528 035 $a(PQKBManifestationID)11791422 035 $a(PQKBTitleCode)TC0001209528 035 $a(PQKBWorkID)11171308 035 $a(PQKB)10096898 035 $a(OCoLC)878149524 035 $a(MiAaPQ)EBC1652939 035 $a(Au-PeEL)EBL1652939 035 $a(CaPaEBR)ebr10851682 035 $a(CaONFJC)MIL584536 035 $a(OCoLC)874322383 035 $a(EXLCZ)992670000000547023 100 $a20140409h20142014 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aAdvances in chemical physics$hVolume 155 /$fedited by Stuart A Rice, Aaron R Dinner 210 1$aHoboken, New Jersey :$cJohn Wiley & Sons,$d2014. 210 4$dİ2014 215 $a1 online resource (298 p.) 225 1 $aAdvances in Chemical Physics ;$v155 300 $aDescription based upon print version of record. 311 $a1-118-75577-4 320 $aIncludes bibliographical references and indexes. 327 $aAdvances 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 Equilibrium 327 $aB. 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; References 327 $aCharges 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 Nucleation 327 $aC. 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; References 327 $aWater 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. Density 327 $aC. Thermodynamics 330 $aThe Advances in Chemical Physics series provides the chemical physics field with a forum for critical, authoritative evaluations of advances in every area of the discipline. This volume explores the following topics:Modeling Viral Capsid AssemblyCharges at Aqueous Interfaces: Development of Computational Approaches in Direct Contact With ExperimentSolute Precipitate Nucleation: a Review of Theory and Simulation AdvancesWater in the Liquid State: A Computational ViewpointConstruction of Energy Functions for Lattice Heteropolymer Models: Efficient Encodings fo 410 0$aAdvances in Chemical Physics;$v155 606 $aChemical kinetics 606 $aChemistry, Physical and theoretical 606 $aMolecular dynamics 615 0$aChemical kinetics. 615 0$aChemistry, Physical and theoretical. 615 0$aMolecular dynamics. 676 $a541.394 702 $aRice$b Stuart A. 702 $aDinner$b Aaron R. 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910822511803321 996 $aAdvances in chemical physics$9186097 997 $aUNINA