Simple electrolyte solutions: comparison of DRISM and molecular dynamics results for alkali halide solutions (Q42114888)

16 October 2017

Simple electrolyte solutions: comparison of DRISM and molecular dynamics results for alkali halide solutions (English)

1 reference

16 October 2017

In Suk Joung

1

1 reference

16 October 2017

Tyler Luchko

series ordinal

2

1 reference

16 October 2017

David A Case

series ordinal

3

1 reference

16 October 2017

language of work or name

English

0 references

publication date

1 January 2013

1 reference

Journal of Chemical Physics

16 October 2017

1 reference

16 October 2017

138

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16 October 2017

4

1 reference

16 October 2017

044103

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Solubility of NaCl in water by molecular simulation revisited

16 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

Integral equations in the study of polar and ionic interaction site fluids

29 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

Electrolytes in biomolecular systems studied with the 3D-RISM/RISM theory.

29 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

Three-dimensional molecular theory of solvation coupled with molecular dynamics in Amber

29 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

The behavior of ions near a charged wall-dependence on ion size, concentration, and surface charge

29 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

Protein solvation from theory and simulation: Exact treatment of Coulomb interactions in three-dimensional theories.

29 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

Molecular dynamics simulations of the dynamic and energetic properties of alkali and halide ions using water-model-specific ion parameters

29 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

Closed-form expressions of the chemical potential for integral equation closures with certain bridge functions.

29 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

Determination of alkali and halide monovalent ion parameters for use in explicitly solvated biomolecular simulations

29 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

Treatment of charged solutes in three-dimensional integral equation theory.

29 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

Perturbation of water structure due to monovalent ions in solution.

29 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

The Amber biomolecular simulation programs

29 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

Generalized born models of macromolecular solvation effects

29 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

Classical electrostatics in biology and chemistry

29 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

Molecular simulation of aqueous electrolyte solubility. 3. Alkali-halide salts and their mixtures in water and in hydrochloric acid.

29 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

Application of efficient algorithm for solving six-dimensional molecular Ornstein-Zernike equation.

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

Toward a universal model to calculate the solvation thermodynamics of druglike molecules: the importance of new experimental databases.

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

Hydration thermodynamics using the reference interaction site model: speed or accuracy?

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction.

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

An accurate prediction of hydration free energies by combination of molecular integral equations theory with structural descriptors

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

Ion-specific thermodynamics of multicomponent electrolytes: a hybrid HNC/MD approach.

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

Accounting for polarization cost when using fixed charge force fields. I. Method for computing energy

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

Accounting for polarization cost when using fixed charge force fields. II. Method and application for computing effect of polarization cost on free energy of hydration

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

An MM/3D-RISM approach for ligand binding affinities.

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

Ion solvation in a water-urea mixture.

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

Solvation thermodynamics of alkali and halide ions in ionic liquids through integral equations

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

Nonlinear scaling schemes for Lennard-Jones interactions in free energy calculations.

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

A RISM approach to the liquid structure and solvation properties of ionic liquids.

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

Selective ion binding by protein probed with the statistical mechanical integral equation theory.

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

Algorithms for the computation of solutions of the Ornstein-Zernike equation.

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

An interaction site model integral equation study of molecular fluids explicitly considering the molecular orientation.

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

Integral equation approaches to structure and thermodynamics of aqueous salt solutions.

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3568087

The missing term in effective pair potentials

17 August 2018

1 reference

Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

21 January 2018

1 reference

Semianalytical treatment of solvation for molecular mechanics and dynamics

21 January 2018

1 reference

Structure formation of aqueous electrolyte solutions under extreme conditions by the extended RISM-approach. A possibility of predicting

21 January 2018

1 reference

Molecular dynamics with coupling to an external bath

21 January 2018

1 reference

An extended RISM study of simple electrolytes: pair correlations in a NaCl-SPC water model

21 January 2018

1 reference

Pair correlations in an NaCl-SPC water model

21 January 2018

1 reference

Free Energy of Ionic Hydration

21 January 2018

1 reference

Ion sizes and finite-size corrections for ionic-solvation free energies

21 January 2018

1 reference

Modeling solvatochromic shifts using the orbital-free embedding potential at statistically mechanically averaged solvent density

21 January 2018

1 reference

12 December 2020

Hydration of sodium, potassium, and chloride ions in solution and the concept of structure maker/breaker

1 reference

12 December 2020

Thermodynamic consistency of energy and virial routes: an exact proof within the linearized Debye-Hückel theory

1 reference

12 December 2020

A simple phenomenological fix for the dielectric constant within the reference interaction site model approach

1 reference

12 December 2020

Structure and hydrogen bonding in liquid and supercritical aqueous NaCl solutions at a pressure of 1000 bar and temperatures up to 500 degrees C: A comprehensive experimental and computational study

1 reference

12 December 2020

Hydration of ionic species studied by the reference interaction site model with a repulsive bridge correction

1 reference

12 December 2020

Absolute hydration free energy scale for alkali and halide ions established from simulations with a polarizable force field

1 reference

12 December 2020

Development of thermodynamic properties of electrolyte solutions with the help of RISM-calculations at the Born-Oppenheimer level

1 reference

12 December 2020

Identifiers

DOI

10.1063/1.4775743

1 reference

16 October 2017

1 reference

16 October 2017

PubMed publication ID

23387564

1 reference