Charge-on-spring polarizable water models revisited: From water clusters to liquid water to ice
about
Experimental triplet and quadruplet fluctuation densities and spatial distribution function integrals for pure liquids.Atomic hydration potentials using a Monte Carlo Reference State (MCRS) for protein solvation modeling.Signature properties of water: Their molecular electronic originsChallenges in protein folding simulations: Timescale, representation, and analysisA combined experimental and theoretical study of ion solvation in liquid N-methylacetamide.Representation of Ion-Protein Interactions Using the Drude Polarizable Force-Field.Six-site polarizable model of water based on the classical Drude oscillator.Simulating water with the self-consistent-charge density functional tight binding method: from molecular clusters to the liquid state.Interfacing ab initio Quantum Mechanical Method with Classical Drude Osillator Polarizable Model for Molecular Dynamics Simulation of Chemical Reactions.Relaxation of backbone bond geometry improves protein energy landscape modeling.Classical electrostatics for biomolecular simulations.Molecular dynamics of water in the neighborhood of aquaporins.Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions.Polarization effects in molecular mechanical force fieldsSimulating water with rigid non-polarizable models: a general perspective.A polarizable empirical force field for molecular dynamics simulation of liquid hydrocarbons.GROMOS polarizable charge-on-spring models for liquid urea: COS/U and COS/U2.Development of polarizable models for molecular mechanical calculations. 3. Polarizable water models conforming to Thole polarization screening schemesHow Water's Properties Are Encoded in Its Molecular Structure and Energies.Simulating polarizable molecular ionic liquids with Drude oscillators.Structural aspects of the solvation shell of lysine and acetylated lysine: A Car-Parrinello and classical molecular dynamics investigation.Clusters of classical water models.A systematic development of a polarizable potential of water.Molecular dynamics simulations of ion transport through carbon nanotubes. II. Structural effects of the nanotube radius, solute concentration, and applied electric fields.Computation of methodology-independent single-ion solvation properties from molecular simulations. IV. Optimized Lennard-Jones interaction parameter sets for the alkali and halide ions in water.Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids.On the performance of molecular polarization methods. II. Water and carbon tetrachloride close to a cation.Transferable model of water with variable molecular size.Testing recent charge-on-spring type polarizable water models. I. Melting temperature and ice properties.Study of clathrate hydrates via equilibrium molecular-dynamics simulation employing polarisable and non-polarisable, rigid and flexible water models.Properties of liquid water from a systematic refinement of a high-rank multipolar electrostatic potential.QM-MM interactions in simulations of liquid water using combined semi-empirical/classical Hamiltonians.Structural investigation of a hydrogen bond order-disorder transition in a polar one-dimensional confined ice.A polarizable, charge transfer model of water using the drude oscillator.New functionalities in the GROMOS biomolecular simulation software
P2860
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P2860
Charge-on-spring polarizable water models revisited: From water clusters to liquid water to ice
description
2004 nî lūn-bûn
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2004年の論文
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2004年学术文章
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2004年学术文章
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2004年学术文章
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2004年学术文章
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name
Charge-on-spring polarizable w ...... lusters to liquid water to ice
@en
Charge-on-spring polarizable w ...... lusters to liquid water to ice
@nl
type
label
Charge-on-spring polarizable w ...... lusters to liquid water to ice
@en
Charge-on-spring polarizable w ...... lusters to liquid water to ice
@nl
prefLabel
Charge-on-spring polarizable w ...... lusters to liquid water to ice
@en
Charge-on-spring polarizable w ...... lusters to liquid water to ice
@nl
P2860
P356
P1476
Charge-on-spring polarizable w ...... lusters to liquid water to ice
@en
P2093
Wilfred F. van Gunsteren
P2860
P304
P356
10.1063/1.1805516
P407
P50
P577
2004-11-15T00:00:00Z