Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model
Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model
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DOI：
10.1007/s10822-016-9945-9
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发表时间：
2016-11-01
影响因子：
3.5
通讯作者：
Paluch, Andrew S.
中科院分区：
文献类型：
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作者：
Diaz-Rodriguez, Sebastian;Bozada, Samantha M.;Paluch, Andrew S.
我们提出了盲预测使用的溶解度参数为基础的方法MOSCED提交的SAMPL 5的挑战计算环己烷/水分配系数在298 K。参比MOSCED的参考数据是通过在SMD连续溶剂中使用电子结构计算进行溶剂化自由能计算而仅用化学结构的知识生成的。为了保持简单性和只使用一种方法，我们近似的分配系数与中性物种的分配系数。在53种化合物的最终SAMPL 5组中，我们实现了log单位的平均无符号误差（在62个条目中排名15），相关系数（R）为（排名35），并且预测的符号正确（排名30）。虽然这里使用的预测环己烷/水在298 K的分配系数，MOSCED是广泛适用的，允许一个预测温度依赖的无限稀释的活性系数在任何溶剂中的参数存在，并提供了一种手段，通过该过量吉布斯自由能模型可以参数化预测组合物依赖的相平衡。
We present blind predictions using the solubility parameter based method MOSCED submitted for the SAMPL5 challenge on calculating cyclohexane/water distribution coefficients at 298 K. Reference data to parameterize MOSCED was generated with knowledge only of chemical structure by performing solvation free energy calculations using electronic structure calculations in the SMD continuum solvent. To maintain simplicity and use only a single method, we approximate the distribution coefficient with the partition coefficient of the neutral species. Over the final SAMPL5 set of 53 compounds, we achieved an average unsigned error of log units (ranking 15 out of 62 entries), the correlation coefficient (R) was (ranking 35), and of the predictions had the correct sign (ranking 30). While used here to predict cyclohexane/water distribution coefficients at 298 K, MOSCED is broadly applicable, allowing one to predict temperature dependent infinite dilution activity coefficients in any solvent for which parameters exist, and provides a means by which an excess Gibbs free energy model may be parameterized to predict composition dependent phase-equilibrium.