title: Prediction of free energies of hydration with COSMO-RS on the SAMPL3 data set.
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.
authors.affiliation: COSMOlogic GmbH&CoKG, Burscheider Str. 515, 51381 Leverkusen, Germany. reinisch@cosmologic.de
authors.forename: Jens
authors.initials: J
authors.lastname: Reinisch
authors.forename: Andreas
authors.initials: A
authors.lastname: Klamt
authors.forename: Michael
authors.initials: M
authors.lastname: Diedenhofen
mesh_terms: D003198:Computer Simulation; D019277:Entropy; D006843:Hydrocarbons, Chlorinated / Q000737:chemistry*; D008024:Ligands; D008958:Models, Molecular; D011789:Quantum Theory; D012984:Software; D012997:Solvents / Q000737:chemistry; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
chemical_list: D006843:Hydrocarbons, Chlorinated; D008024:Ligands; D012997:Solvents; D014867:Water