Prediction of free energies of hydration with COSMO-RS on the SAMPL3 data set.

Journal of Computer-aided Molecular Design
Jens ReinischMichael Diedenhofen

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.

References

Feb 19, 2009·Accounts of Chemical Research·Andreas KlamtF Javier Luque
Mar 12, 2009·The Journal of Physical Chemistry. B·Andreas KlamtMichael Diedenhofen
Apr 13, 2010·Journal of Computer-aided Molecular Design·Andreas Klamt, Michael Diedenhofen
Apr 6, 2012·Journal of Computer-aided Molecular Design·Matthew T Geballe, J Peter Guthrie

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Citations

Feb 8, 2014·Journal of Computer-aided Molecular Design·Gerhard KönigBernard R Brooks
Sep 30, 2016·Journal of Computer-aided Molecular Design·Juyong LeeBernard R Brooks
Jan 15, 2014·Journal of Computer-aided Molecular Design·Jens Reinisch, Andreas Klamt
Apr 18, 2019·Physical Chemistry Chemical Physics : PCCP·Andreas KlamtThéophile Gaudin
Jun 18, 2019·Physical Chemistry Chemical Physics : PCCP·Tohid N BorhaniClaire S Adjiman
Apr 10, 2020·The Journal of Chemical Physics·Alex M MaldonadoJohn A Keith
May 14, 2014·The Journal of Physical Chemistry. B·Elizabeth L M MiguelJosefredo R Pliego
Nov 12, 2013·Journal of Chemical Theory and Computation·Jennifer J Guerard, J Samuel Arey

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