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

Journal Article


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 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.

Authors


  •   Yu, Haibo
  •   Whitfield, Troy (external author)
  •   Harder, Edward (external author)
  •   Lamoureux, Guillaume (external author)
  •   Vorobyov, Igor (external author)
  •   Anisimov, Victor (external author)
  •   MacKerell, Jr., Alexander (external author)
  •   Roux, Benoit (external author)

Publication Date


  • 2010

Citation


  • Yu, H., Whitfield, T. W., Harder, E., Lamoureux, G., Vorobyov, I., Anisimov, V. M., MacKerell, Jr., A. D. & Roux, B. (2010). Simulating monovalent and divalent ions in aqueous solution using a drude polarizable force field. Journal of Chemical Theory and Computation, 6 (3), 774-786.

Scopus Eid


  • 2-s2.0-77950132714

Ro Metadata Url


  • http://ro.uow.edu.au/scipapers/5205

Has Global Citation Frequency


Number Of Pages


  • 12

Start Page


  • 774

End Page


  • 786

Volume


  • 6

Issue


  • 3

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 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.

Authors


  •   Yu, Haibo
  •   Whitfield, Troy (external author)
  •   Harder, Edward (external author)
  •   Lamoureux, Guillaume (external author)
  •   Vorobyov, Igor (external author)
  •   Anisimov, Victor (external author)
  •   MacKerell, Jr., Alexander (external author)
  •   Roux, Benoit (external author)

Publication Date


  • 2010

Citation


  • Yu, H., Whitfield, T. W., Harder, E., Lamoureux, G., Vorobyov, I., Anisimov, V. M., MacKerell, Jr., A. D. & Roux, B. (2010). Simulating monovalent and divalent ions in aqueous solution using a drude polarizable force field. Journal of Chemical Theory and Computation, 6 (3), 774-786.

Scopus Eid


  • 2-s2.0-77950132714

Ro Metadata Url


  • http://ro.uow.edu.au/scipapers/5205

Has Global Citation Frequency


Number Of Pages


  • 12

Start Page


  • 774

End Page


  • 786

Volume


  • 6

Issue


  • 3