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. Author manuscript; available in PMC: 2019 May 14.
Published in final edited form as: J Chem Inf Model. 2018 Jul 11;58(7):1372–1383. doi: 10.1021/acs.jcim.8b00227

Table 2:

Comparison of the pKa calculations for carboxylic groups and histidines with GBNeck2-CpHMD in Amber and GBSW-CpHMD in CHARMMa

Amber CHARMM
residue N mue rmse R mue rmse R
Asp/Glu 98 0.65 0.92 0.62 0.59 0.86 0.68
His 15 0.67 0.81 0.16 1.1 1.3 0.00
a

Listed are the total number of residues (N), the mean unsigned error (mue), root-mean- square error (rmse), and linear correlation coefficient (R) from comparing the calculated and experimental pKa’s.