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Moderated PEF from Transitioning between the Micro and Macroscopic Usage of Coulomb’s Law

机译：从库仑定律的微观和宏观用法之间的转换适度的PEF

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摘要

The dielectric constant in Coulomb’s Law, D, can quantify an empirical reduction of force. It can also quantify a reduction of electrostatic field as seen in classical electrostatic theory where the induced charge layer is assumed to be infinitely thin. The two approaches exemplify two traditions that have been used in parallel for decades. They produce Potential Energy Functions (PEFs) that differ by a factor of the permittivity, εr. The classical electrostatic theory result can be incorporated into force field models with an effective dielectric function, Deff, which spans the induced charge layer and accommodates both traditions. The Deff function increases the magnitude of local terms as compared with cumulative long distance terms. It is shown that the Deff function reduces distance dependence of the radial PEF within the induced charge layer and improves computational stability for some systems including substrate in dilute salt solution. End use applications include pharmaceutical development (e.g. protein calculations with docking), materials development, solvation energy calculations and QM/MM calculations.
机译：库仑定律D中的介电常数可以量化经验力的减小。它也可以量化静电场的减少，如在经典静电理论中所见，在该理论中，感应电荷层被认为是无限薄的。这两种方法举例说明了已经并行使用数十年的两种传统。它们产生的势能函数（PEF）相差介电常数εr。可以将经典的静电理论结果结合到具有有效介电函数Deff的力场模型中，该介电函数跨越感应电荷层并同时适应两种传统。与累积长距离项相比，Deff函数增加了局部项的大小。结果表明，Deff函数降低了径向PEF在感应电荷层中的距离依赖性，并提高了某些系统的计算稳定性，其中包括稀释盐溶液中的底物。最终用途应用包括药物开发（例如具有对接的蛋白质计算），材料开发，溶剂化能量计算和QM / MM计算。

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