Computing Ion Solvation Free Energies Using the Dipolar Poisson Model

Patrice Koehl; Henri Orland; Marc Delarue

doi:10.1021/jp9010907

Journal articles

Computing Ion Solvation Free Energies Using the Dipolar Poisson Model

Patrice Koehl ^{1, *} Henri Orland ^{2, *} Marc Delarue ^{3, *}

* Corresponding author

1 UC Davis - University of California [Davis]

2 IPHT - Institut de Physique Théorique - UMR CNRS 3681

3 DSM - Dynamique Structurale des Macromolécules

Abstract : A new continuum model is presented for computing the solvation free energies of cations in water. It combines in a single formalism based on statistical thermodynamics the Poisson model for electrostatics with the Langevin dipole model to account for nonuniform water dipole distribution around the ions. An excellent match between experimental and computed solvation free energies is obtained for 10 monovalent and divalent ions.

Document type :

Journal articles

Domain :

Life Sciences [q-bio] / Biochemistry, Molecular Biology

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https://hal-pasteur.archives-ouvertes.fr/pasteur-02174754
Contributor : Marie de Tarragon <>
Submitted on : Friday, July 5, 2019 - 12:04:05 PM
Last modification on : Monday, February 10, 2020 - 6:13:42 PM

Computing Ion Solvation Free Energies Using the Dipolar Poisson Model

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Computing Ion Solvation Free Energies Using the Dipolar Poisson Model

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