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QND deprotonation energies for different HOD systems
| ΔE + ZPE | ΔG | |
|---|---|---|
| His-251− | −10.1 (−5.7) | −10.0 (−5.7) |
| His-251(H) | 13.4 (7.5) | 13.3 (7.4) |
| His-251–Asp-126 | 1.8 (3.6) | 1.8 (3.6) |
| His-251–Asp-126–Trp-36 | 3.6 (4.5) | 3.6 (4.6) |
| WT | −0.9 (−4.0) | −0.8 (−3.9) |
| D126A | 13.1 (−5.4) | 14.0 (−4.5) |
| H251A | 28.0 (14.8) | 27.8 (14.6) |
Zero point (ZPE) and Gibbs free energies for QND deprotonation reaction using UB3LYP and 6–31g(3d,p) basis set. Solvent corrected values are shown in parentheses. Energies are in kcal·mol−1.
