Predicting small-molecule solvation free energies: An informal blind test for computational chemistry
Predicting small-molecule solvation free energies: An informal blind test for computational chemistry
复制标题
DOI：
10.1021/jm070549
复制
发表时间：
2008-02-28
影响因子：
7.3
通讯作者：
Pande, Vijay S.
中科院分区：
文献类型：
--
作者：
Nicholls, Anthony;Mobley, David L.;Pande, Vijay S.
关于小分子在真空和水之间转移的实验数据相对较少。这使得人们很难评估计算方法是否真的能够预测这个重要的数量，或者仅仅是很好地解释了已经看到的情况。为了探索这一点，我们对两种不同的估算溶剂化自由能的方法进行了前瞻性测试：基于Poisson-Boltzmann方程的隐式溶剂法和使用炼金术自由能计算的显式溶剂法。对于一组17个小分子，实验的均方根误差在1.3到2.6千卡/摩尔之间，显式溶剂自由能方法产生了更高的精度，但在。更大的计算开销。文中提出了来自异常值的见解和对这类未来挑战的建议。
Experimental data on the transfer of small molecules between vacuum and water are relatively sparse. This makes it difficult to assess whether computational methods are truly predictive of this important quantity or merely good at explaining what has been seen. To explore this, a prospective test was performed of two different methods for estimating solvation free energies: an implicit solvent approach based on the Poisson-Boltzmann equation and an explicit solvent approach using alchemical free energy calculations. For a set of 17 small molecules, root mean square errors from experiment were between 1.3 and 2.6 kcal/mol, with the explicit solvent free energy approach yielding somewhat greater accuracy but at. greater computational expense. Insights from outliers and suggestions for future prospective challenges of this kind are presented.