| Literature DB >> 16712122 |
Berk Hess1, Christian Holm, Nico van der Vegt.
Abstract
We report a new strategy to parametrize effective ion-ion potentials for implicit solvent simulations of charged systems. The effective potential includes a pair term and a Coulomb term that by means of a concentration dependent dielectric permittivity takes into account multibody effects. We demonstrate that this approach allows us to accurately reproduce the solution osmotic properties and the ion coordination up to concentrations of 2.8 M aqueous NaCl.Entities:
Year: 2006 PMID: 16712122 DOI: 10.1103/PhysRevLett.96.147801
Source DB: PubMed Journal: Phys Rev Lett ISSN: 0031-9007 Impact factor: 9.161