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. Author manuscript; available in PMC: 2010 Jun 4.
Published in final edited form as: J Phys Chem B. 2009 Jun 4;113(22):7844–7850. doi: 10.1021/jp809412e

Table 3.

Relative pKa values for Asp residues of thioredoxin, from Reference 23

Explicit solvent Continuum Solvent Experiment
AMBER CHARMM
Asp14 −0.66 0.81 −0.81, −1.61 −1.98
Asp20 1.25 0.66 0.37 0.0
Asp26 6.67 7.99 5.21 3.52
Average Error 1.91 2.64 1.10, 0.81