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. 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 6.

Performance of the methods for pKa calculations against experimental pKa‘s for different types of residues. RMS deviation and correlation coefficient between computed and experimental pKa shifts.

Residue N sites RMSD Correlation
Drude C36 Drude C36
Asp 31 2.10 3.40 0.66 0.78
Glu 30 2.01 3.40 0.65 0.64
His 6 1.18 1.41 0.18 0.27
Tyr 10 3.23 4.25 0.73 0.69
Lys 17 1.38 1.88 0.19 0.23