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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 3.

Convergence of the pKa calculation method with the Drude-PB model. Calculations were done using the protein dielectric constant of 4.

Iteration aRMSD bRMSD bcorrelation bmax ∣error∣
1 - 1.94 0.71 5.53
2 0.15 1.93 0.70 5.64
3 0.10 1.93 0.70 5.64
4 0.08 1.93 0.70 5.64
a

RMS deviation between pKa's computed in this step and in the previous step

b

relative to the experimental pKa's