SAMPL6: calculation of macroscopic pK_a values from ab initio quantum mechanical free energies.

ABSTRACT: Macroscopic pK_a values were calculated for all compounds in the SAMPL6 blind prediction challenge, based on quantum chemical calculations with a continuum solvation model and a linear correction derived from a small training set. Microscopic pK_a values were derived from the gas-phase free energy difference between protonated and deprotonated forms together with the Conductor-like Polarizable Continuum Solvation Model and the experimental solvation free energy of the proton. pH-dependent microstate free energies were obtained from the microscopic pK_as with a maximum likelihood estimator and appropriately summed to yield macroscopic pK_a values or microstate populations as function of pH. We assessed the accuracy of three approaches to calculate the

SUBMITTER: Selwa E 

PROVIDER: S-EPMC6240492 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature