A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters
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Electronic states in metal-ammonia solutionsCrystalline Ni3C as both carbon source and catalyst for graphene nucleation: a QM/MD study.Quantum simulation studies of metal–ammonia solutionsModeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithmDevelopment of an improved four-site water model for biomolecular simulations: TIP4P-EwAn undergraduate laboratory activity on molecular dynamics simulationsImportance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions.Protein solvation from theory and simulation: Exact treatment of Coulomb interactions in three-dimensional theories.Coarse-grained force field: general folding theory.Diverse melting modes and structural collapse of hollow bimetallic core-shell nanoparticles: a perspective from molecular dynamics simulations.Dynamical reweighting: improved estimates of dynamical properties from simulations at multiple temperatures.Statistically optimal analysis of samples from multiple equilibrium states.Identifying low variance pathways for free energy calculations of molecular transformations in solution phase.Optimal pairwise and non-pairwise alchemical pathways for free energy calculations of molecular transformation in solution phase.Folding-based molecular simulations reveal mechanisms of the rotary motor F1-ATPase.In the absence of writhe, DNA relieves torsional stress with localized, sequence-dependent structural failure to preserve B-formAntibody evolution constrains conformational heterogeneity by tailoring protein dynamics.Estimating errors in free energy calculations from thermodynamic integration using fitted data.Error and efficiency of simulated tempering simulations.Ab initio simulations of protein-folding pathways by molecular dynamics with the united-residue model of polypeptide chainsPutting the pathway back into protein folding.Energetics and structure of grain boundary triple junctions in grapheneA lipid pathway for ligand binding is necessary for a cannabinoid G protein-coupled receptorChanges at the floor of the peptide-binding groove induce a strong preference for proline at position 3 of the bound peptide: molecular dynamics simulations of HLA-A*0217.Coulomb explosion of uniformly charged spheroids.A quantitative study of the clustering of polycyclic aromatic hydrocarbons at high temperatures.Conformational dynamics of ATP/Mg:ATP in motor proteins via data mining and molecular simulation.Ultrafast hydrogen migration in acetylene cation driven by non-adiabatic effects.Water properties from first principles: simulations by a general-purpose quantum mechanical polarizable force field.Nonlinear absorption dynamics using field-induced surface hopping: zinc porphyrin in water.Photodissociation dynamics of propargylene, HCCCH.Nonequilibrium candidate Monte Carlo is an efficient tool for equilibrium simulation.Natural polarizability and flexibility via explicit valency: the case of water.One-Particle Representation of Heat Conduction Described within the Scope of the Second Law.Direct calculation of ice homogeneous nucleation rate for a molecular model of water.Molecular Insights into Aqueous NaCl Electrolytes Confined within Vertically-oriented Graphenes.Isotope analysis in the transmission electron microscope.A First Principles study on Boron-doped Graphene decorated by Ni-Ti-Mg atoms for Enhanced Hydrogen Storage PerformanceImplementations of Nosé-Hoover and Nosé-Poincaré thermostats in mesoscopic dynamic simulations with the united-residue model of a polypeptide chainNonadiabatic excited-state dynamics of polar pi-systems and related model compounds of biological relevance.
P2860
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P2860
A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters
description
article
@en
im Januar 1982 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в січні 1982
@uk
ലേഖനം
@ml
name
A computer simulation method f ...... cation to small water clusters
@en
A computer simulation method f ...... cation to small water clusters
@nl
type
label
A computer simulation method f ...... cation to small water clusters
@en
A computer simulation method f ...... cation to small water clusters
@nl
prefLabel
A computer simulation method f ...... cation to small water clusters
@en
A computer simulation method f ...... cation to small water clusters
@nl
P2093
P356
P1476
A computer simulation method f ...... cation to small water clusters
@en
P2093
Kent R. Wilson
Peter H. Berens
William C. Swope
P304
P356
10.1063/1.442716
P407
P577
1982-01-01T00:00:00Z