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Calculated free energies for the decoupling of the bromide ion (in kcal·mol−1)
| ΔGFEP | ΔGV | ΔGR | ΔGtot | |
|---|---|---|---|---|
| Bound state in LinB WT | 71.0 ± 1.6 | 0.0 | 71.0 ± 1.6 | |
| Unbound state (LinB WT, counter-ions) | 73.9 ± 0.8 | 1.9 | 0.1 | 75.9 ± 0.8 |
| Unbound state (plain water) | 76.8 ± 0.6 | 1.8 | 0.3 | 78.9 ± 0.6 |
