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© Structural Dynamics Of Macromolecules
The structure of a bacterial analog of the nicotinic receptor (one color per subunit) inserted into the cell membrane (grey and orange). A representation of the volume accessible to ions is shown in yellow.
Publication : The journal of physical chemistry. B

Computing ion solvation free energies using the dipolar Poisson model

Team: Architecture and Dynamics of Biological Macromolecules
Member: Marc Delarue
Scientific Fields
Diseases
Organisms
Applications
Technique

Published in The journal of physical chemistry. B - 30 Apr 2009

Koehl P, Orland H, Delarue M

Link to Pubmed [PMID] – 19385689

Link to HAL – Click here

Link to DOI – 10.1021/jp9010907

J Phys Chem B 2009 Apr;113(17):5694-7

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.