Gee Moon Bae, Cox Nicholas R, Jiao Yuanfang, Bentenitis Nikolaos, Weeerasinghe Samantha, Smith Paul E
Department of Chemistry, Kansas State University, Manhattan, Kansas 66506.
J Chem Theory Comput. 2011 Apr 26;7(5):1369-1380. doi: 10.1021/ct100517z.
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.
提出了一种经典的非极化力场，用于模拟碱金属卤化物水溶液（MX），其中M = Li(+)、Na(+)、K(+)、Rb(+)、Cs(+)，X = F(-)、Cl(-)、Br(-)、I(-)，以及它们与生物分子的相互作用。这些模型经过专门设计，可作为盐浓度的函数来重现实验性的柯克伍德-布夫积分，从而重现溶液盐活度。此外，我们证明这些模型能够合理地重现其他实验性质，包括离子扩散常数、介电常数降低以及混合超额热。通过使用先前建立的NaCl模型考虑NaX和MCl水溶液的性质来开发参数。然后，通过成功模拟参数化过程中最初未包含的其他盐水溶液KI和CsBr，确定了参数对其他盐的可转移性。
