Improved simulation of liquid water by molecular dynamics
about
Increasing the precision of comparative models with YASARA NOVA-a self-parameterizing force fieldCalculations of electrostatic interactions in biological systems and in solutionsA five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functionsDevelopment of Multiscale Models for Complex Chemical Systems: From H+H2to Biomolecules (Nobel Lecture)A general purpose model for the condensed phases of water: TIP4P/2005Monte Carlo study of a simple model bulk-ice-Ih system: P-T melting behavior at constant volume.Molecular-dynamics study of liquid water in strong laser fields.Comparison of interaction potentials of liquid water with respect to their consistency with neutron diffraction data of pure heavy water.The new competitive mechanism of hydrogen bonding interactions and transition process for the hydroxyphenyl imidazo [1, 2-a] pyridine in mixed liquid solution.Potential energy functions for atomic-level simulations of water and organic and biomolecular systemsStructural properties of water: comparison of the SPC, SPCE, TIP4P, and TIP5P models of water.Signature properties of water: Their molecular electronic originsThe large quadrupole of water moleculesSix-site polarizable model of water based on the classical Drude oscillator.Protein elastic network models and the ranges of cooperativityBiomolecularmodeling and simulation: a field coming of age.Aqueous solutions: state of the art in ab initio molecular dynamics.The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water. II.Correlations in liquid water for the TIP3P-Ewald, TIP4P-2005, TIP5P-Ewald, and SWM4-NDP models.Toward the observation of a liquid-liquid phase transition in patchy origami tetrahedra: a numerical study.A hierarchical Bayesian framework for force field selection in molecular dynamics simulations.A polarizable reactive force field for water to enable molecular dynamics simulations of proton transport.Evidence for a liquid-liquid critical point in supercooled water within the E3B3 model and a possible interpretation of the kink in the homogeneous nucleation line.Simulating water with rigid non-polarizable models: a general perspective.Diffusion of molecules in the bulk of a low density amorphous ice from molecular dynamics simulations.Microscopic dynamics of water around unfolded structures of barstar at room temperature.A statistical mechanical theory for a two-dimensional model of waterInterplay of the glass transition and the liquid-liquid phase transition in water.Nanoscale dynamics of phase flipping in water near its hypothesized liquid-liquid critical point.Analytical model for three-dimensional Mercedes-Benz water molecules.Hydrophobic and ionic hydration phenomena.Computer simulation of the solvent structure around biological macromolecules.Thermodynamic anomalies in a lattice model of water.Density equalisation in supercooled high- and low-density water mixtures.Understanding tetrahedral liquids through patchy colloids.An analysis of fluctuations in supercooled TIP4P/2005 water.Finite-size scaling investigation of the liquid-liquid critical point in ST2 water and its stability with respect to crystallization.Exp6-polar thermodynamics of dense supercritical water.Molecule-specific determination of atomic polarizabilities with the polarizable atomic multipole model.Charge/mass dynamic structure factors of water and applications to dielectric friction and electroacoustic conversion.
P2860
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P2860
Improved simulation of liquid water by molecular dynamics
description
1974 nî lūn-bûn
@nan
1974 թուականի Փետրուարին հրատարակուած գիտական յօդուած
@hyw
1974 թվականի փետրվարին հրատարակված գիտական հոդված
@hy
1974年の論文
@ja
1974年論文
@yue
1974年論文
@zh-hant
1974年論文
@zh-hk
1974年論文
@zh-mo
1974年論文
@zh-tw
1974年论文
@wuu
name
Improved simulation of liquid water by molecular dynamics
@ast
Improved simulation of liquid water by molecular dynamics
@en
type
label
Improved simulation of liquid water by molecular dynamics
@ast
Improved simulation of liquid water by molecular dynamics
@en
prefLabel
Improved simulation of liquid water by molecular dynamics
@ast
Improved simulation of liquid water by molecular dynamics
@en
P356
P1476
Improved simulation of liquid water by molecular dynamics
@en
P2093
Aneesur Rahman
P304
P356
10.1063/1.1681229
P407
P577
1974-02-15T00:00:00Z