Molecular theory of solvation, a.k.a., three-dimensional reference interaction site model theory of solvation with Kovalenko–Hirata closure relation (3D-RISM-KH), is an accurate and fast theory predicting solvation free energy and structure. Here we report a benchmark study of n-octanol solvation free energy calculations using this theory. The choice of correct force field parameters is quintessential for the success of 3D-RISM theory, and we present a guideline to obtain them for n-octanol solvent. Our best prediction of the solvation free energy on a set of 205 small organic molecules supplemented with the so-called “universal correction” scheme yields relative mean unsigned error of 0.94 kcal/mol against the reported database. The best agreement is obtained with the united atom (UA) type force field parametrization of n-octanol with the van der Waals parameters of hydroxyl hydrogen reported by Kobryn et al. [Kobryn, A. E.; Kovalenko, A. J. Chem. Phys. 2008, 129, 134701].

中文翻译：

---

使用3D-RISM-KH溶剂化分子理论预测正辛醇中的准确溶剂化自由能：做出正确选择

溶剂化的分子理论，又称具有Kovalenko-平田封闭关系的溶剂化的三维参考相互作用位点模型理论（3D-RISM-KH），是预测溶剂化自由能和结构的准确而快速的理论。在这里，我们报告使用该理论进行正辛醇溶剂化自由能计算的基准研究。正确的力场参数的选择是典型的3D-RISM理论的成功，我们提出了一个指导方针，以获得他们的ñ-辛醇溶剂。我们对一组205个小的有机分子上的溶剂化自由能的最佳预测，并辅以所谓的“通用校正”方案，相对于所报告的数据库，其相对平均无符号误差为0.94 kcal / mol。用正辛醇的联合原子（UA）型力场参数化与Kobryn等人报道的羟基氢的范德华参数可获得最佳的一致性。[科布林， 声发射; 科瓦连科， AJ 化学 物理 2008年， 129， 134701]。