Skip to main content
. Author manuscript; available in PMC: 2021 Jul 14.
Published in final edited form as: J Chem Theory Comput. 2020 Jun 12;16(7):4655–4668. doi: 10.1021/acs.jctc.0c00111

Table 7.

RMS deviation and correlation between computed and experimental pKa’s. Calculations were performed using the syn and anti rotamers or only the syn rotamers for the proton in the protonated form of carboxylic acids. The Drude-PB model was used with the protein dielectric constant of two.

Residue N sites RMSD Correlation
syn/anti only syn syn/anti only syn
Asp 31 2.10 2.87 0.65 0.68
Glu 30 2.01 2.82 0.65 0.63
All 94 2.07 2.60 0.67 0.69