High-Throughput Prediction of the Hydration Free Energies of Small Molecules from a Classical Density Functional Theory
High-Throughput Prediction of the Hydration Free Energies of Small Molecules from a Classical Density Functional Theory
复制标题
DOI：
10.1021/jz401787p
复制
发表时间：
2013-11-07
影响因子：
5.7
通讯作者：
Wu, Jianzhong
中科院分区：
文献类型：
--
作者：
Liu, Yu;Fu, Jia;Wu, Jianzhong
经典密度泛函理论（DFT）是一种高通量预测环境条件下小分子在液态水中的溶剂化自由能的有效计算工具。与由AMBER力场和TIP 3 P模型的溶剂表示的溶质分子，新的理论方法预测的平均无符号误差为0.96和1.04千卡/摩尔的实验和模拟数据相比，分别为500中性分子的水合自由能。DFT的预测是数量级快于传统的分子动力学模拟，并考虑到大溶质的分子的灵活性，可以进一步提高理论性能。
The classical density functional theory (DFT) is proposed as an efficient computational tool for high-throughput prediction of the solvation free energies of small molecules in liquid water under the ambient condition. With the solute molecules represented by the AMBER force field and the TIP3P model for the solvent, the new theoretical method predicts the hydration free energies of 500 neutral molecules with average unsigned errors of 0.96 and 1.04 kcal/mol in comparison with the experimental and simulation data, respectively. The DFT predictions are orders of magnitude faster than conventional molecular dynamics simulations, and the theoretical performance can be further improved by taking into account the molecular flexibility of large solutes.