Solubility of KF and NaCl in water by molecular simulation.
about
Alchemical free energy methods for drug discovery: progress and challengesPredicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation.Molecular dynamics study of salt-solution interface: solubility and surface charge of salt in water.Solubility of NaCl in water by molecular simulation revisited.Five ab initio potential energy and dipole moment surfaces for hydrated NaCl and NaF. I. Two-body interactions.Molecular dynamics simulations of the dynamic and energetic properties of alkali and halide ions using water-model-specific ion parameters.Ion disturbance and clustering in the NaCl water solutions.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.Approaches for calculating solvation free energies and enthalpies demonstrated with an update of the FreeSolv database.A potential model for sodium chloride solutions based on the TIP4P/2005 water model.Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs.Computational prediction of drug solubility in water-based systems: Qualitative and quantitative approaches used in the current drug discovery and development setting.Molecular simulation of aqueous electrolytes: water chemical potential results and Gibbs-Duhem equation consistency tests.Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route.Temperature-dependent solubilities and mean ionic activity coefficients of alkali halides in water from molecular dynamics simulations.
P2860
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P2860
Solubility of KF and NaCl in water by molecular simulation.
description
2007 nî lūn-bûn
@nan
2007年の論文
@ja
2007年論文
@yue
2007年論文
@zh-hant
2007年論文
@zh-hk
2007年論文
@zh-mo
2007年論文
@zh-tw
2007年论文
@wuu
2007年论文
@zh
2007年论文
@zh-cn
name
Solubility of KF and NaCl in water by molecular simulation.
@en
type
label
Solubility of KF and NaCl in water by molecular simulation.
@en
prefLabel
Solubility of KF and NaCl in water by molecular simulation.
@en
P2860
P356
P1476
Solubility of KF and NaCl in water by molecular simulation
@en
P2093
P2860
P304
P356
10.1063/1.2397683
P407
P50
P577
2007-01-01T00:00:00Z