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

Table 3. Averages of estimated pKa Values, Standard Deviations, and Absolute Errors of the Blocked Aspartic Acid from 18 EDS-HREX Constant pH Simulations by 1 ns Time Window Along 5 ns Trajectories.

time (ns) pKa std. dev.
0–1 3.92 0.094
0–2 3.90 0.032
0–3 3.89 0.022
0–4 3.93 0.014
0–5 3.94 0.046