Reinisch, Jens and Klamt, Andreas and Diedenhofen, Michael (2012) Prediction of free energies of hydration with COSMO-RS on the SAMPL3 data set. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 26 (5). pp. 669-673. ISSN 0920-654X,
Full text not available from this repository. (Request a copy)Abstract
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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | MODEL; Hydration free energy; COSMO-RS; SAMPL3; Molecular modeling; Molecular simulation |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 14 May 2020 05:58 |
| Last Modified: | 14 May 2020 05:58 |
| URI: | https://pred.uni-regensburg.de/id/eprint/18765 |
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