Prediction of free energies of hydration with COSMO-RS on the SAMPL4 data set

被引：0
作者：
Jens Reinisch
Andreas Klamt
机构：
[1] COSMOlogic GmbH&CoKG,Institute of Physical and Theoretical Chemistry
[2] University of Regensburg,undefined
来源：
Journal of Computer-Aided Molecular Design | 2014年 / 28卷
关键词：
Free energy of solvation; Hydration free energy; COSMO-RS; SAMPL4; Molecular modeling; Molecular simulation;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The COSMO-RS method has been used for the prediction of free energies of hydration on a dataset of 47 complex multifunctional compounds considered in the SAMPL4 challenge. Straight application of the COSMOtherm software with the parameterization C21_0108 yields a predictive accuracy of 1.46 kcal/mol root mean square error overall and 1.18 kcal/mol if a single dominant outlier is removed.
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页码：169 / 173
页数：4
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