Table 4. Mean and Spread (That Is, Difference between Extreme Values) of ΔGdirect Across All Replicas for the Binding Site That Is Visited by the Most Number of Replicas for Each System Studieda.
| system | mean | spread (no. of replicas) |
|---|---|---|
| ADRP–tofacitinib | –4.03(0.20) | 1.83(9) |
| PLPro–GRL | –3.47(0.27) | 0.77 (2) |
| 3CLPro–93J | –4.74(0.74) | 7.26 (8) |
| 3CLPro–RQN | –3.32(0.23) | 2.64 (10) |
| 3CLPro–RQN (with LZE) | –3.95(0.32) | 2.16 (6) |
| 3CLPro–LZE (with RQN) | –3.63(0.55) | 3.80 (6) |
a
Note that such a binding site is not always the experimentally determined one. Error bars are the standard errors. All values are in kcal/mol.