Journal
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volume 26, Issue 5, Pages 669-673Publisher
SPRINGER
DOI: 10.1007/s10822-012-9576-8
Keywords
Hydration free energy; COSMO-RS; SAMPL3; Molecular modeling; Molecular simulation
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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.
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