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

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journal contribution
posted on 09.03.2010, 00:00 by Haibo Yu, Troy W. Whitfield, Edward Harder, Guillaume Lamoureux, Igor Vorobyov, Victor M. Anisimov, Alexander D. MacKerell, Benoît Roux
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 monatomic ions including cations of the alkali metals (Li+, Na+, K+, Rb+, and Cs+) and alkaline earth elements (Mg2+, Ca2+, Sr2+, and Ba2+) along with Zn2+ and halide anions (F, Cl, Br, and I). The models are parametrized, in conjunction with the polarizable SWM4-NDP water model [Lamoureux et al. Chem. Phys. Lett. 2006, 418, 245], 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.