期刊
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
卷 26, 期 5, 页码 669-673出版社
SPRINGER
DOI: 10.1007/s10822-012-9576-8
关键词
Hydration free energy; COSMO-RS; SAMPL3; Molecular modeling; Molecular simulation
The COSMO-RS method has been used for the prediction of free energies of hydration on the dataset of 36 chlorinated ethanes, biphenyls and dioxins considered in the SAMPL3 challenge. Straight application of the latest version of the COSMOtherm software yields an overall predictive accuracy of 1.05 kcal/mol (RMSE). The predictions for the chlorinated ethanes and dioxins are much better with 0.40 and 0.49 kcal/mol RMSE, respectively. The predictions for the chlorinated biphenyls show a systematic shift of approximately 1 kcal/mol, but the large RMSE of 1.59 kcal/mol mainly arises from two exceptional outliers. Possible reasons for this observation are discussed.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据