Computing Ion Solvation Free Energies Using the Dipolar Poisson Model

Patrice Koehl (1) , Henri Orland (2) , Marc Delarue (3)

1 UC Davis - University of California [Davis]
2 IPHT - Institut de Physique Théorique - UMR CNRS 3681
3 DSM - Dynamique Structurale des Macromolécules

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.

Domains: Biochemistry, Molecular Biology

Patrice Koehl, Henri Orland, Marc Delarue. Computing Ion Solvation Free Energies Using the Dipolar Poisson Model. Journal of Physical Chemistry B, 2009, 113 (17), pp.5694-5697. ⟨10.1021/jp9010907⟩. ⟨pasteur-02174754⟩