Reinisch, Jens and Klamt, Andreas (2014) Prediction of free energies of hydration with COSMO-RS on the SAMPL4 data set. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 28 (3). pp. 169-173. ISSN 0920-654X, 1573-4951
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 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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | ; Free energy of solvation; Hydration free energy; COSMO-RS; SAMPL4; 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: | 18 Nov 2019 09:46 |
| Last Modified: | 18 Nov 2019 09:46 |
| URI: | https://pred.uni-regensburg.de/id/eprint/10523 |
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