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Sampling characteristics of 3-state titration simulations performed at the pH closest to the model compound’s pKa value. Using pH-REX greatly accelerates sampling of titration coordinates with minimal loss in the fraction of physical states (FPS).
| Residue | pH | Normal MD | pH-REX | ||
|---|---|---|---|---|---|
| FPS | Transition(ns−1) | FPS | Transition(ns−1) | ||
| Asp-T | 4 | 0.78 ± 0.01 | 50 ± 1 | 0.78 ± 0.01 | 294 ± 16 |
| Glu-T | 4 | 0.76 ± 0.01 | 46 ± 7 | 0.75 ± 0.00 | 322 ± 21 |
| His-T | 7 | 0.81 ± 0.02 | 60 ± 6 | 0.81 ± 0.01 | 298 ± 12 |
