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Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field.


ABSTRACT: An accurate representation of ion solvation in aqueous solution is critical for meaningful computer simulations of a broad range of physical and biological processes. Polarizable models based on classical Drude oscillators are introduced and parametrized for a large set of monoatomic ions including cations of the alkali metals (Li(+), Na(+), K(+), Rb(+) and Cs(+)) and alkaline earth elements (Mg(2+), Ca(2+), Sr(2+) and Ba(2+)) along with Zn(2+) and halide anions (F(-), Cl(-), Br(-) and I(-)). The models are parameterized, in conjunction with the polarizable SWM4-NDP water model [Lamoureux et al., Chem. Phys. Lett. 418, 245 (2006)], to be consistent with a wide assortment of experimentally measured aqueous bulk thermodynamic properties and the energetics of small ion-water clusters. Structural and dynamic properties of the resulting ion models in aqueous solutions at infinite dilution are presented.

SUBMITTER: Yu H 

PROVIDER: S-EPMC2838399 | biostudies-other | 2010

REPOSITORIES: biostudies-other

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Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field.

Yu Haibo H   Whitfield Troy W TW   Harder Edward E   Lamoureux Guillaume G   Vorobyov Igor I   Anisimov Victor M VM   Mackerell Alexander D AD   Roux Benoît B  

Journal of chemical theory and computation 20100101 3


An accurate representation of ion solvation in aqueous solution is critical for meaningful computer simulations of a broad range of physical and biological processes. Polarizable models based on classical Drude oscillators are introduced and parametrized for a large set of monoatomic ions including cations of the alkali metals (Li(+), Na(+), K(+), Rb(+) and Cs(+)) and alkaline earth elements (Mg(2+), Ca(2+), Sr(2+) and Ba(2+)) along with Zn(2+) and halide anions (F(-), Cl(-), Br(-) and I(-)). Th  ...[more]

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