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

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TitleSimulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field.
Publication TypeJournal Article
Year of Publication2010
AuthorsYu, H, Whitfield, TW, Harder, E, Lamoureux, G, Vorobyov, I, Anisimov, VM, Mackerell, AD, Roux, B
JournalJ Chem Theory Comput
Volume6
Issue3
Pagination774-786
Date Published2010
ISSN1549-9626
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.

DOI10.1021/ct900576a
Alternate JournalJ Chem Theory Comput
PubMed ID20300554
PubMed Central IDPMC2838399
Grant ListR01 GM072558 / GM / NIGMS NIH HHS / United States
R01 GM072558-06 / GM / NIGMS NIH HHS / United States
R01 GM051501-13 / GM / NIGMS NIH HHS / United States
R01 GM051501 / GM / NIGMS NIH HHS / United States
R29 GM051501 / GM / NIGMS NIH HHS / United States