Abstract
The COSMO-RS method, a combination of the quantum chemical dielectric continuum solvation model COSMO with COSMO-RS, a statistical thermodynamics treatment of surface interactions, simulations, has been used for the direct, blind prediction of free energies of hydration within the SAMPL challenge. Straight application of the latest version of the COSMOtherm implementation in combination with a rigorous conformational sampling yielded a predictive accuracy of 1.56 kcal/mol (RMSE) for the 23 compounds of the blind prediction dataset. Due to the uncertainties of the extrapolations and assumptions involved in the derivation of the experimental data, the accuracy of the predicted data may be considered to be within the noise level of the experimental data.
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Klamt, A., Diedenhofen, M. Blind prediction test of free energies of hydration with COSMO-RS. J Comput Aided Mol Des 24, 357–360 (2010). https://doi.org/10.1007/s10822-010-9354-4
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DOI: https://doi.org/10.1007/s10822-010-9354-4