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Deprotonation free energies (kcal/mol), pKas and pKa shifts (in pKa units) of G12 in HHR from different sets of TI simulations and experiments.
| Model | ΔGDEPR | pKa | pKa shift |
|---|---|---|---|
| Guanine (ref.) | −114.1 ± 0.5 | 9.2 | – |
| HHR:G12 | −108.9 ± 0.3 | 12.9 ± 0.2 | 3.7 ± 0.2 |
| HHR · Mg2+:G12 | −115.8 ± 0.5 | 8.0 ± 0.4 | −1.2 ± 0.4 |
| Experiments(15) | – | 8.0 | −1.2 |
