Accurate calculation of solvation energies has long fascinated researchers, but complex interactions within bulk water molecules pose significant challenges. Currently, molecular solvation energy calculations are mostly based on implicit solvent approximations in which the solvent molecules are treated as continuum dielectric media. However, the implicit solvent approach is not ideal because it lacks certain real solvation effects, such as that of the first solvation shell, etc. Here, we propose an explicit solvent approach, interaction-reorganization solvation (IRS) method, for molecular solvation energy calculations. The IRS approach achieves predictive accuracy comparable to that of the widely recognized solvation model based on the density (SMD) method and is significantly more accurate than that of the Poisson-Boltzmann/generalized Born surface area (PB/GBSA) methods. This is demonstrated in both the correlation coefficient and the mean absolute error (MAE) with respect to the experimental data. The IRS method is based on molecular dynamics simulation in explicit solvent and does not need to solve Poisson-Boltzmann or Schrödinger equations. On the other hand, the accuracy of the IRS method does depend on the accuracy of the molecular force field used in MD simulations. We expect that the IRS method will be very useful for the solvation energy calculations of molecules.

中文翻译：

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从隐式到显式：分子溶剂化能的相互作用重组方法。


长期以来，溶剂化能的精确计算一直让研究人员着迷，但本体水分子内部的复杂相互作用带来了重大挑战。目前，分子溶剂化能的计算主要基于隐式溶剂近似，其中溶剂分子被视为连续介电介质。然而，隐式溶剂方法并不理想，因为它缺乏某些实际的溶剂化效应，例如第一个溶剂化壳层等。在这里，我们提出了一种显式溶剂方法，即相互作用重组溶剂化 （IRS） 方法，用于分子溶剂化能的计算。IRS 方法的预测准确性与广泛认可的基于密度 （SMD） 方法的溶剂化模型相当，并且比泊松-玻尔兹曼/广义 Born 表面积 （PB/GBSA） 方法的准确性要高得多。这在实验数据的相关系数和平均绝对误差 （MAE） 中都得到了证明。IRS 方法基于显式溶剂中的分子动力学模拟，不需要求解泊松-玻尔兹曼方程或薛定谔方程。另一方面，IRS 方法的精度确实取决于 MD 模拟中使用的分子力场的精度。我们预计 IRS 方法对于分子的溶剂化能计算非常有用。