Water structure from scattering experiments and simulation.
about
The R-factor gap in macromolecular crystallography: an untapped potential for insights on accurate structuresWater-driven structure transformation in nanoparticles at room temperatureA reoptimization of the five-site water potential (TIP5P) for use with Ewald sumsAtomic hydration potentials using a Monte Carlo Reference State (MCRS) for protein solvation modeling.Protein adsorption in three dimensionsInterfacial energetics of globular-blood protein adsorption to a hydrophobic interface from aqueous-buffer solutionCorrelation of hydrogen bond lengths and angles in liquid water based on Compton scattering.A flow cell for measuring X-ray Compton scattering of liquid at temperatures up to 623 K and pressures up to 20 MPa.Simulated x-ray scattering of protein solutions using explicit-solvent models.Oxygen-oxygen correlations in liquid water: addressing the discrepancy between diffraction and extended x-ray absorption fine-structure using a novel multiple-data set fitting technique.Potential energy functions for atomic-level simulations of water and organic and biomolecular systemsHydrogen bonds in liquid water are broken only fleetinglySmall-angle scattering and the structure of ambient liquid water.Atomic forces for geometry-dependent point multipole and gaussian multipole models.SoftWAXS: a computational tool for modeling wide-angle X-ray solution scattering from biomolecules.Tetrahedral structure or chains for liquid water.Simulation and Neutron Diffraction Studies of Small Biomolecules in Water.Temperature dependence of the two-dimensional infrared spectrum of liquid H2O.The x-ray absorption spectroscopy model of solvation about sulfur in aqueous L-cysteineNoncovalent Interaction Analysis in Fluctuating EnvironmentsEntropic factors provide unusual reactivity and selectivity in epoxide-opening reactions promoted by water.Charge density-dependent modifications of hydration shell waters by Hofmeister ions.Organic synthesis "on water".The nature of the hydrated proton H(aq)+ in organic solvents.Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability. Theory and applicationsThe "autothixotropic" phenomenon of water and its role in proton transferMicroscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies.Nearest-neighbor oxygen distances in liquid water and ice observed by x-ray Raman based extended x-ray absorption fine structure.Probing the triplet correlation function in liquid water by experiments and molecular simulations.Molecular origin of drug release by water boiling inside carbon nanotubes from reactive molecular dynamics simulation and DFT perspectives.Intrinsic contribution of the 2'-hydroxyl to RNA conformational heterogeneityTowards a unified description of the hydrogen bond network of liquid water: a dynamics based approach.Effects of Salts of the Hofmeister Series on the Hydrogen Bond Network of Water.Counteraction of urea by trimethylamine N-oxide is due to direct interactionAnalytic energy gradient in combined time-dependent density functional theory and polarizable force field calculation.The principle of minimal episteric distortion of the water matrix and its steering role in protein folding.QuanPol: a full spectrum and seamless QM/MM program.Benign by design: catalyst-free in-water, on-water green chemical methodologies in organic synthesis.Communication: Long-range angular correlations in liquid water.Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q-range.
P2860
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P2860
Water structure from scattering experiments and simulation.
description
2002 nî lūn-bûn
@nan
2002年の論文
@ja
2002年学术文章
@wuu
2002年学术文章
@zh
2002年学术文章
@zh-cn
2002年学术文章
@zh-hans
2002年学术文章
@zh-my
2002年学术文章
@zh-sg
2002年學術文章
@yue
2002年學術文章
@zh-hant
name
Water structure from scattering experiments and simulation.
@en
Water structure from scattering experiments and simulation.
@nl
type
label
Water structure from scattering experiments and simulation.
@en
Water structure from scattering experiments and simulation.
@nl
prefLabel
Water structure from scattering experiments and simulation.
@en
Water structure from scattering experiments and simulation.
@nl
P356
P1433
P1476
Water structure from scattering experiments and simulation.
@en
P2093
Teresa Head-Gordon
P304
P356
10.1021/CR0006831
P577
2002-08-01T00:00:00Z