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A Kirkwood-Buff Derived Force Field for Aqueous Alkali Halides.

ABSTRACT: A classical nonpolarizable force field is presented for the simulation of aqueous alkali halide solutions (MX), where M = Li(+), Na(+), K(+), Rb(+), Cs(+) and X = F(-), Cl(-), Br(-), I(-), and their interactions with biomolecules. The models are specifically designed to reproduce the experimental Kirkwood-Buff integrals, and thereby the solution salt activities, as a function of salt concentration. Additionally, we demonstrate that these models reasonably reproduce other experimental properties including ion diffusion constants, dielectric decrements, and the excess heats of mixing. The parameters are developed by considering the properties of aqueous NaX and MCl solutions using a previously established model for NaCl. Transferability of the parameters to other salts is then established by the successful simulation of additional aqueous salt solutions, KI and CsBr, not originally included in the parameterization procedure.

SUBMITTER: Gee MB

PROVIDER: S-EPMC3141341 | biostudies-literature | 2011 Apr

REPOSITORIES: biostudies-literature

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A Kirkwood-Buff Derived Force Field for Aqueous Alkali Halides.

Gee Moon Bae MB Cox Nicholas R NR Jiao Yuanfang Y Bentenitis Nikolaos N Weeerasinghe Samantha S Smith Paul E PE

Journal of chemical theory and computation 20110401 5

A classical nonpolarizable force field is presented for the simulation of aqueous alkali halide solutions (MX), where M = Li(+), Na(+), K(+), Rb(+), Cs(+) and X = F(-), Cl(-), Br(-), I(-), and their interactions with biomolecules. The models are specifically designed to reproduce the experimental Kirkwood-Buff integrals, and thereby the solution salt activities, as a function of salt concentration. Additionally, we demonstrate that these models reasonably reproduce other experimental properties ...[more]

PMID: 21789033

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