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Computing Ion Solvation Free Energies Using the Dipolar Poisson Model

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 i...

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Bibliografske podrobnosti
Main Authors: Koehl, Patrice, Orland, Henri, Delarue, Marc
Format: Artigo
Jezik:Inglês
Izdano: 2009
Teme:
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC2836240/
https://ncbi.nlm.nih.gov/pubmed/19385689
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp9010907
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