Implicit nonpolar solvent models
Implicit nonpolar solvent models
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DOI：
10.1021/jp073399n
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发表时间：
2007-10-25
影响因子：
3.3
通讯作者：
Luo, Ray
中科院分区：
文献类型：
--
作者：
Tan, Chunhu;Tan, Yu-Hong;Luo, Ray
我们系统地分析了一个新的非极性溶剂模型，该模型将非极性溶剂化自由能分为排斥分量和吸引分量。我们的分析表明，无论是分子的表面或体积可以用来关联排斥自由能的测试分子在明确的溶剂与相关系数大于0.99。此外，在显式溶剂中的吸引自由能也可以重现与新模型的相关系数大于0.999。考虑到每个组分的优化，新的非极性溶剂模型被发现重现单体非极性溶剂化自由能显式溶剂非常好。然而，非极性溶剂化自由能的整体精度低于每个组件。在更具挑战性的二聚体测试情况下，新模型与显式溶剂的一致性不那么令人印象深刻。然而，它被发现，新的模型相当不错的再现附近的二聚体复合物的全球最小值的相对非极性自由能景观。
We have systematically analyzed a new nonpolar solvent model that separates nonpolar solvation free energy into repulsive and attractive components. Our analysis shows that either molecular surfaces or volumes can be used to correlate with repulsive free energies of tested molecules in explicit solvent with correlation coefficients higher than 0.99. In addition, the attractive free energies in explicit solvent can also be reproduced with the new model with a correlation coefficient higher than 0.999. Given each component optimized, the new nonpolar solvent model is found to reproduce monomer nonpolar solvation free energies in explicit solvent very well. However, the overall accuracy of the nonpolar solvation free energies is lower than that of each component. In the more challenging dimer test cases, the agreement of the new model with explicit solvent is less impressive. Nevertheless, it is found that the new model works reasonably well for reproducing the relative nonpolar free energy landscapes near the global minimum of the dimer complexes.