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Free energy contributions of the alchemical mutation in T7 RNA polymerasea
| WT/H-bond | Y639F with const | Solution | |
|---|---|---|---|
| Electrostatic
|
10.1 | 6.8 | 9.1 |
| VDW | 0.3 | 0.5 | −3.0 |
Energies in kcal/mol. The results were obtained with a hydrogen bond constraint between O2′ and the hydroxyl group. In Y639F, a corresponding constraint was imposed to position the mutated phenylalanine at the constrained wild type.
