Table 1. Free-Energy Values Obtained from US Simulationsa.
| complexes | protein | ΔGUS | ΔGEXP |
|---|---|---|---|
| 1AU0 | CTSK | –9.05 ± 0.36 | –10.51 |
| 1AU2 | CTSK | –8.47 ± 0.70 | –10.82 |
| 1MEM | CTSK | –11.54 ± 0.57 | –10.90 |
| 1NLJ | CTSK | –12.74 ± 0.23 | –13.45 |
| 2FTD | CTSK | –11.91 ± 0.69 | –14.26 |
| 1GU1 | DHQase | –6.83 ± 0.63 | –6.21 |
| 2C4W | DHQase | –9.84 ± 0.51 | –6.45 |
| 2XD9 | DHQase | –16.21 ± 1.07 | –8.86 |
| 2Y71 | DHQase | –22.25 ± 0.77 | –10.12 |
| 4B6O | DHQase | –12.96 ± 0.55 | –9.61 |
| 3K99 | HSP90 | –12.56 ± 1.01 | –9.91 |
| 3QDD | HSP90 | –20.62 ± 1.38 | –12.04 |
| 3R4M | HSP90 | –7.17 ± 0.44 | –8.13 |
| 3R4N | HSP90 | –9.27 ± 0.66 | –9.45 |
| 3RLQ | HSP90 | –15.61 ± 0.94 | –10.15 |
| 1F0R | FXa | –12.65 ± 0.55 | –10.51 |
| 1KSN | FXa | –24.45 ± 0.52 | –12.90 |
| 1NFU | FXa | –15.43 ± 0.97 | –10.63 |
| 2J34 | FXa | –16.06 ± 0.28 | –10.74 |
| 1FJS | FXa | –13.48 ± 0.77 | –10.14 |
a
The errors were evaluated over 100 rounds of bootstrapping analysis.43 The unit of free energy is kcal/mol.