SAMPL7 physical property prediction from EC-RISM theory.

ABSTRACT: Inspired by the successful application of the embedded cluster reference interaction site model (EC-RISM), a combination of quantum-mechanical calculations with three-dimensional RISM theory to predict Gibbs energies of species in solution within the SAMPL6.1 (acidity constants, pK_a) and SAMPL6.2 (octanol-water partition coefficients, log P) the methodology was applied to the recent SAMPL7 physical property challenge on aqueous pK_a and octanol-water log P values. Not part of the challenge but provided by the organizers, we also computed distribution coefficients log D_7.4 from predicted pK_a and log P data. While macroscopic pK_a predictions compared very favorably with experimental data (root mean square error, RMSE 0.72 pK units), the p

SUBMITTER: Tielker N 

PROVIDER: S-EPMC8367877 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature