Journal
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volume 28, Issue 3, Pages 169-173Publisher
SPRINGER
DOI: 10.1007/s10822-013-9701-3
Keywords
Free energy of solvation; Hydration free energy; COSMO-RS; SAMPL4; Molecular modeling; Molecular simulation
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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.
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