Absolute and relative pKa predictions via a DFT approach applied to the SAMPL6 blind challenge
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DOI: 10.1007/s10822-018-0150-x
Abstract: In this work, quantum mechanical methods were used to predict the microscopic and macroscopic pKa values for a set of 24 molecules as a part of the SAMPL6 blind challenge. The SMD solvation model was… read more here.
Keywords: pka units; blind challenge; sampl6 blind; pka ... See more keywords