Computing Ion Solvation Free Energies Using the Dipolar Poisson Model

Authors :: Marc Delarue
Patrice Koehl
Henri Orland
University of California [Davis] (UC Davis)
University of California
Institut de Physique Théorique - UMR CNRS 3681 (IPHT)
Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)
Dynamique Structurale des Macromolécules (DSM)
Institut Pasteur [Paris]-Centre National de la Recherche Scientifique (CNRS)
P.K. acknowledges support from the Sloan foundation as well as from the NIH.
University of California (UC)
Institut Pasteur [Paris] (IP)-Centre National de la Recherche Scientifique (CNRS)
Source :: Journal of Physical Chemistry B, Journal of Physical Chemistry B, American Chemical Society, 2009, 113 (17), pp.5694-5697. ⟨10.1021/jp9010907⟩, Journal of Physical Chemistry B, 2009, 113 (17), pp.5694-5697. ⟨10.1021/jp9010907⟩
Publication Year :: 2009
Publisher :: HAL CCSD, 2009.
Abstract: International audience; 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.

Language :: English
ISSN :: 15206106 and 15205207
Database :: OpenAIRE
Journal :: Journal of Physical Chemistry B, Journal of Physical Chemistry B, American Chemical Society, 2009, 113 (17), pp.5694-5697. ⟨10.1021/jp9010907⟩, Journal of Physical Chemistry B, 2009, 113 (17), pp.5694-5697. ⟨10.1021/jp9010907⟩
Accession number :: edsair.doi.dedup.....a7a75b7dc72fa032650d7ab257480d96
Full Text :: https://doi.org/10.1021/jp9010907⟩