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QND deprotonation by His residues, using active site models of different HOD variants and minimal models of the His/Asp dyad.
| ΔE + ZPE | ΔG | |
|---|---|---|
| WT | −0.9 | −0.8 |
| D126A | 13.1 | 14.0 |
| H251A | 28.0 | 27.8 |
| His251-H | 13.4 | 13.3 |
| His251-Asp126 | 1.8 | 1.8 |
All Zero point (ZPE) and Gibbs free energies for QND deprotonation were obtained at UB3LYP/6–31G(3d,p) level of theory. All energies are given in kcal mol−1 and relate the deprotonated QND to reactant species.
