Max Planck Institute for Mathematics in the Sciences, Inselstrasse 22, DE-04103 Leipzig, Germany.
J Phys Condens Matter. 2010 Dec 15;22(49):492101. doi: 10.1088/0953-8984/22/49/492101.
We report a simple universal method to systematically improve the accuracy of hydration free energies calculated using an integral equation theory of molecular liquids, the 3D reference interaction site model. A strong linear correlation is observed between the difference of the experimental and (uncorrected) calculated hydration free energies and the calculated partial molar volume for a data set of 185 neutral organic molecules from different chemical classes. By using the partial molar volume as a linear empirical correction to the calculated hydration free energy, we obtain predictions of hydration free energies in excellent agreement with experiment (R = 0.94, σ = 0.99 kcal mol (- 1) for a test set of 120 organic molecules).
我们报告了一种简单通用的方法，可系统地提高使用分子液体的积分方程理论（即 3D 参考相互作用位点模型）计算的水合自由能的准确性。对于来自不同化学类别的 185 种中性有机分子的数据集，观察到实验和（未校正的）计算水合自由能之间的差异与计算的偏摩尔体积之间存在很强的线性相关性。通过将偏摩尔体积用作计算水合自由能的线性经验校正，我们得到了与实验非常吻合的水合自由能预测（对于 120 种有机分子的测试集，R = 0.94，σ = 0.99 kcal mol（-1））。
