Simulating monovalent and divalent ions in aqueous solution using a drude polarizable force field

Haibo Yu, Troy W. Whitfield, Edward Harder, Guillaume Lamoureux, Igor Vorobyov, Victor M. Anisimov, Alexander D. MacKerell, Benoît Roux

Research output: Contribution to journalArticle

259 Citations (Scopus)

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 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 Zn 2+ 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.

Original languageEnglish (US)
Pages (from-to)774-786
Number of pages13
JournalJournal of Chemical Theory and Computation
Volume6
Issue number3
DOIs
StatePublished - Mar 9 2010

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field theory (physics)
Ions
aqueous solutions
ions
Alkali Metals
Water
Solvation
Alkali metals
dynamic characteristics
alkali metals
water
Dilution
halides
Anions
solvation
dilution
Cations
Negative ions
Thermodynamic properties
thermodynamic properties

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

Cite this

Simulating monovalent and divalent ions in aqueous solution using a drude polarizable force field. / Yu, Haibo; Whitfield, Troy W.; Harder, Edward; Lamoureux, Guillaume; Vorobyov, Igor; Anisimov, Victor M.; MacKerell, Alexander D.; Roux, Benoît.

In: Journal of Chemical Theory and Computation, Vol. 6, No. 3, 09.03.2010, p. 774-786.

Research output: Contribution to journalArticle

Yu, H, Whitfield, TW, Harder, E, Lamoureux, G, Vorobyov, I, Anisimov, VM, MacKerell, AD & Roux, B 2010, 'Simulating monovalent and divalent ions in aqueous solution using a drude polarizable force field', Journal of Chemical Theory and Computation, vol. 6, no. 3, pp. 774-786. https://doi.org/10.1021/ct900576a
Yu, Haibo ; Whitfield, Troy W. ; Harder, Edward ; Lamoureux, Guillaume ; Vorobyov, Igor ; Anisimov, Victor M. ; MacKerell, Alexander D. ; Roux, Benoît. / Simulating monovalent and divalent ions in aqueous solution using a drude polarizable force field. In: Journal of Chemical Theory and Computation. 2010 ; Vol. 6, No. 3. pp. 774-786.
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