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首页> 外文期刊>Journal of Computer-Aided Molecular Design >Predicting octanol/water partition coefficients using molecular simulation for the SAMPL7 challenge: comparing the use of neat and water saturated 1-octanol
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Predicting octanol/water partition coefficients using molecular simulation for the SAMPL7 challenge: comparing the use of neat and water saturated 1-octanol

机译：使用分子模拟预测辛醇/水分配系数，以应对 SAMPL7 挑战：比较纯 1-辛醇和水饱和 1-辛醇的使用

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摘要

Blind predictions of octanol/water partition coefficients at 298.15 K for 22 drug-like compounds were made for the SAMPL7 challenge. The octanol/water partition coefficients were predicted using solvation free energies computed using molecular dynamics simulations, wherein we considered the use of both pure and water-saturated 1-octanol to model the octanol-rich phase. Water and 1-octanol were modeled using TIP4P and TrAPPE-UA, respectively, which have been shown to well reproduce the experimental mutual solubility, and the solutes were modeled using GAFF. After the close of the SAMPL7 challenge, we additionally made predictions using TIP4P/2005 water. We found that the predictions were sensitive to the choice of water force field. However, the effect of water in the octanol-rich phase was found to be even more significant and non-negligible. The effect of inclusion of water was additionally sensitive to the chemical structure of the solute.
机译：对 22 种类药物化合物在 298.15 K 处的辛醇/水分配系数进行了盲预测。辛醇/水分配系数是使用分子动力学模拟计算的溶剂化自由能预测的，其中我们考虑使用纯和水饱和的1-辛醇来模拟富含辛醇的相。分别使用TIP4P和TrAPPE-UA对水和1-辛醇进行了建模，它们被证明可以很好地再现实验的相互溶解度，并使用GAFF对溶质进行建模。在 SAMPL7 挑战赛结束后，我们还使用 TIP4P/2005 水进行了预测。我们发现，预测对水力场的选择很敏感。然而，在富含辛醇的相中，水的影响被发现更加显着且不可忽略。加入水的影响对溶质的化学结构也很敏感。

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