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.
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Testing of the GROMOS Force-Field Parameter Set 54A8: Structural Properties of Electrolyte Solutions, Lipid Bilayers, and ProteinsForce field independent metal parameters using a nonbonded dummy model.Toward the correction of effective electrostatic forces in explicit-solvent molecular dynamics simulations: restraints on solvent-generated electrostatic potential and solvent polarization.Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matching.Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: an accurate correction scheme for electrostatic finite-size effectsThe role of halide ions in the anisotropic growth of gold nanoparticles: a microscopic, atomistic perspectiveEffect of Sodium and Chloride Binding on a Lecithin Bilayer. A Molecular Dynamics Study.Solubility of NaCl in water by molecular simulation revisited.Molecular dispersion energy parameters for alkali and halide ions in aqueous solution.Solvation structure of the halides from x-ray absorption spectroscopy.Charge hydration asymmetry: the basic principle and how to use it to test and improve water models.Investigation of ion binding in chlorite dismutases by means of molecular dynamics simulations.Net charge changes in the calculation of relative ligand-binding free energies via classical atomistic molecular dynamics simulation.Current and emerging opportunities for molecular simulations in structure-based drug design.Refinement of the application of the GROMOS 54A7 force field to β-peptides.Molecular force fields for aqueous electrolytes: SPC/E-compatible charged LJ sphere models and their limitations.A set of molecular models for alkali and halide ions in aqueous solution.Computational evidence support the hypothesis of neuroglobin also acting as an electron transfer species.Update on phosphate and charged post-translationally modified amino acid parameters in the GROMOS force field.Saturation Mutagenesis by Efficient Free-Energy Calculation.Free energy of ion hydration: Interface susceptibility and scaling with the ion size.Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions.Ionic interactions in biological and physical systems: a variational treatment.A potential model for sodium chloride solutions based on the TIP4P/2005 water model.Note: Activity coefficients and solubilities for the NaCl/ϵ force field.Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route.Computation of methodology-independent single-ion solvation properties from molecular simulations. III. Correction terms for the solvation free energies, enthalpies, entropies, heat capacities, volumes, compressibilities, and expansivities of solvatThe effects of replacing the water model while decoupling water-water and water-solute interactions on computed properties of simple salts.
P2860
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P2860
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.
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2011 nî lūn-bûn
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2011年の論文
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2011年学术文章
@wuu
2011年学术文章
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2011年学术文章
@zh-cn
2011年学术文章
@zh-hans
2011年学术文章
@zh-my
2011年学术文章
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2011年學術文章
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2011年學術文章
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name
Computation of methodology-ind ...... kali and halide ions in water.
@en
Computation of methodology-ind ...... kali and halide ions in water.
@nl
type
label
Computation of methodology-ind ...... kali and halide ions in water.
@en
Computation of methodology-ind ...... kali and halide ions in water.
@nl
prefLabel
Computation of methodology-ind ...... kali and halide ions in water.
@en
Computation of methodology-ind ...... kali and halide ions in water.
@nl
P2860
P356
P1476
Computation of methodology-ind ...... kali and halide ions in water.
@en
P2860
P304
P356
10.1063/1.3567022
P407
P577
2011-04-01T00:00:00Z