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首页> 外文期刊>The Journal of Chemical Physics >Force fields for monovalent and divalent metal cations in TIP3P water based on thermodynamic and kinetic properties
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Force fields for monovalent and divalent metal cations in TIP3P water based on thermodynamic and kinetic properties

机译：基于热力学和动力学性质的Tip3P水中单价和二价金属阳离子的力场

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摘要

Metal cations are essential in many vital processes. In order to capture the role of different cations in all-atom molecular dynamics simulations of biological processes, an accurate parametrization is crucial. Here, we develop force field parameters for the metal cations Li+, Na+, K+, Cs+, Mg2+, Ca2+, Sr2+, and Ba2+ in combination with the TIP3P water model that is frequently used in biomolecular simulations. In progressing toward improved force fields, the approach presented here is an extension of previous efforts and allows us to simultaneously reproduce thermodynamic and kinetic properties of aqueous solutions. We systematically derive the parameters of the 12-6 Lennard-Jones potential which accurately reproduces the experimental solvation free energy, the activity derivative, and the characteristics of water exchange from the first hydration shell of the metal cations. In order to reproduce all experimental properties, a modification of the Lorentz-Berthelot combination rule is required for Mg2+. Using a balanced set of solution properties, the optimized force field parameters aim to capture the fine differences between distinct metal cations including specific ion binding affinities and the kinetics of cation binding to biologically important anionic groups.
机译：金属阳离子在许多重要过程中是必不可少的。为了捕捉不同阳离子在所有原子分子动力学模拟的生物过程中的作用，准确的参数化是至关重要的。在此，我们与经常用于生物分子模拟的Tip3P水模型，为金属阳离子Li +，Na +，K +，Cs +，Mg2 +，Ca2 +，Sr2 +和Ba2 +开发力场参数。在朝向改进的力领域进行，本文呈现的方法是以前的努力的延伸，并且允许我们同时再现水溶液的热力学和动力学性质。我们系统地推出了12-6 Lennard-Jones潜力的参数，该潜力能够精确地再现实验溶剂化的自由能，活性衍生物和金属阳离子的第一水合壳的水交换特性。为了再现所有实验性能，Mg2 +需要改进LorentZ-Berthelot组合规则。使用平衡的溶液性能，优化的力场参数目的是捕获不同金属阳离子之间的细差，包括特定的离子结合亲和力以及与生物学上重要的阴离子基团的阳离子结合的动力学。

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