. 2014 Jun 3;10(7):2738–2750. doi: 10.1021/ct500175m

Table 2. Calculated pK_a Values of Amino Acids with Two Protonation States from EDS-HREX Constant pH Simulation in Explicit Water.

titratable residue	estimated pK_a	std. dev.	experimental pK_a
Asp (1 ns)	3.92	0.094	4.0
Asp (5 ns)	3.94	0.046	4.0
Glu	4.33	0.094	4.4
Lys	10.43	0.034	10.4

Table 2. Calculated pKa Values of Amino Acids with Two Protonation States from EDS-HREX Constant pH Simulation in Explicit Water.