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Cited by 455

The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.

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

Open access
Yu, Haibo, Whitfield, Troy W., Harder, Edward, Lamoureux, Guillaume, Vorobyov, Igor, Anisimov, Victor M., MacKerell, Alexander D., Roux, Benoît·2010·Journal of Chemical Theory and Computation
DOI 10.1021/ct900576a
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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.

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Metadata

Authors
Yu, H., Whitfield, T. W., Harder, E., Lamoureux, G., Vorobyov, I., Anisimov, V. M., MacKerell, A. D., & Roux, B.
Venue
Journal of Chemical Theory and Computation
Publisher
American Chemical Society (ACS)
Published
2010-01-29
Volume
6
Issue
3
Pages
774-786
ISSN
  • 1549-9618 (ISSN-L)
  • 1549-9626
DOI
10.1021/ct900576a
OpenAlex
W2001069120
Cited by
455
References
3
FWCI
16.72
Type
journal article
Language
en
Open access
green

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