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MC/FEP Results for the Change in Free Energy of Binding (kcal/mol) upon Introducing Two Chlorines in a Catechol Diether
 | ||
|---|---|---|
| H to Cl | ΔΔGb | σ |
| C2/C3 | -3.87 | 0.14 |
| C2/C4 | 1.88 | 0.20 |
| C2/C5 | -5.56 | 0.18 |
| C2/C6 | 1.44 | 0.21 |
| C3/C4 | 2.82 | 0.18 |
| C3/C5 | -3.28 | 0.15 |
| C3/C6 | 6.26 | 0.24 |
| C4/C5 | 2.16 | 0.17 |
| C4/C6 | 6.42 | 0.30 |
| C5/C6 | 4.48 | 0.19 |
