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 |