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

282 Scopus citations

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

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Simulating monovalent and divalent ions in aqueous solution using a drude polarizable force field'. Together they form a unique fingerprint.

Cite this