(Q51578620)

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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 solvat

scientific article published in April 2011

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Europe PubMed Central

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21495738%20AND%20SRC:MED&resulttype=core&format=json

28 January 2020

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 solvated ions (English)

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Europe PubMed Central

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28 January 2020

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28 January 2020

Philippe H Hünenberger

2

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28 January 2020

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Philippe H Hünenberger

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7 April 2018

http://europepmc.org/abstract/MED/21495738

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1 April 2011

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28 January 2020

Journal of Chemical Physics

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28 January 2020

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28 January 2020

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28 January 2020

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28 January 2020

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On the charge and molecule based summations of solvent electrostatic potentials and the validity of electrostatic linear response in water

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Ion solvation thermodynamics from simulation with a polarizable force field

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Systematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions: diffusion, free energy of hydration, and structural properties.

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Computation of methodology-independent ionic solvation free energies from molecular simulations. I. The electrostatic potential in molecular liquids.

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Hydration free energies of monovalent ions in transferable intermolecular potential four point fluctuating charge water: an assessment of simulation methodology and force field performance and transferability

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Single ion hydration free energies: a consistent comparison between experiment and classical molecular simulation

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CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

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The effects of truncating long-range forces on protein dynamics.

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Computation of the water density distribution at the ice-water interface using the potentials-of-mean-force expansion.

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On the truncation of long-range electrostatic interactions in DNA.

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Cutoff size need not strongly influence molecular dynamics results for solvated polypeptides

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Die Berechnung optischer und elektrostatischer Gitterpotentiale

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Effect of artificial periodicity in simulations of biomolecules under Ewald boundary conditions: a continuum electrostatics study

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Towards molecular dynamics simulation of large proteins with a hydration shell at constant pressure.

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21 January 2018

Nonperiodic boundary conditions for solvated systems

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A mean field approach for molecular simulations of fluid systems

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Surface potential of the water liquid-vapor interface

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21 January 2018

Comment on "Study on the liquid-vapor interface of water. I. Simulation results of thermodynamic properties and orientational structure".

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21 January 2018

Viewpoint 9--molecular structure of aqueous interfaces

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Revisiting the hexane-water interface via molecular dynamics simulations using nonadditive alkane-water potentials

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On the origin of the electrostatic potential difference at a liquid-vacuum interface

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Electronic effects on the surface potential at the vapor-liquid interface of water.

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A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions

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10.1063/1.3567020

1 reference

Europe PubMed Central

PubMed publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21495738%20AND%20SRC:MED&resulttype=core&format=json

28 January 2020

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21495738%20AND%20SRC:MED&resulttype=core&format=json

28 January 2020

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