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首页> 外文期刊>Biophysical Chemistry: An International Journal Devoted to the Physical Chemistry of Biological Phenomena >Strategy using three layers of surface charge for computing solvation free energy of ions
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Strategy using three layers of surface charge for computing solvation free energy of ions

机译：使用三层表面电荷计算离子的溶剂化自由能的策略

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Continuum solvent model is the common used strategy for computing the solvation free energy. However, the dielectric polarization from Gauss's law differs from that obtained from molecular dynamics simulations. To mimic the dielectric polarization surrounding a solute in molecular dynamics simulations, the first-shell water molecule was modeled using a charge distribution of TIP4P molecule in a hard sphere. The dielectric polarization of the first-shell water was modeled as a pair of surface charge layers with a fixed distance between them, but with variable, equal, and opposite charge magnitudes that respond to the electric field on the first-shell water. The water outside the first shell water is treated as a bulk solvent, and the electric effect of the bulk solvent can be modeled as a surface charge. Based on this strategy, the analytical solution describing the solvation free energy of ions was derived, and the values of computed solvation free energy were compared to the values of experiments.
机译：连续溶剂模型是计算溶剂化自由能的常用策略。但是，高斯定律的介电极化与分子动力学仿真得到的介电极化不同。为了在分子动力学模拟中模拟围绕溶质的介电极化，使用硬球体中TIP4P分子的电荷分布对第一壳水分子进行建模。将第一壳水的介电极化建模为一对表面电荷层，它们之间具有固定的距离，但是具有可变，相等和相反的电荷量，以响应第一壳水上的电场。将第一壳水之外的水视为本体溶剂，并且可以将本体溶剂的电效应建模为表面电荷。在此策略的基础上，导出了描述离子的溶剂化自由能的解析解，并将计算出的溶剂化自由能的值与实验值进行了比较。

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