Absolute and relative pKa predictions via a DFT approach applied to the SAMPL6 blind challenge.
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ABSTRACT:
SUBMITTER: Zeng Q
PROVIDER: S-EPMC6720109 | biostudies-literature | 2018 Oct
REPOSITORIES: biostudies-literature
Publications
Absolute and relative pK<sub>a</sub> predictions via a DFT approach applied to the SAMPL6 blind challenge.
Zeng Qiao Q Jones Michael R MR Brooks Bernard R BR
Journal of computer-aided molecular design 20180820 10
In this work, quantum mechanical methods were used to predict the microscopic and macroscopic pK<sub>a</sub> values for a set of 24 molecules as a part of the SAMPL6 blind challenge. The SMD solvation model was employed with M06-2X and different basis sets to evaluate three pK<sub>a</sub> calculation schemes (direct, vertical, and adiabatic). The adiabatic scheme is the most accurate approach (RMSE = 1.40 pK<sub>a</sub> units) and has high correlation (R<sup>2</sup> = 0.93), with respect to expe ...[more]
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