Prediction of binding free energy (kcal mol−1 ± average standard error) using MM-PBSA and MM-GBSA.
| Component of energy | COX-2:LUR | COX-2:RDUE2 | COX-2:SDT29 |
|---|---|---|---|
| ΔEvdW | −36.542 ± 0.185 | −44.053 ± 0.200 | −44.092 ± 0.217 |
| ΔEele | −42.044 ± 0.488 | −30.286 ± 0.710 | −48.408 ± 0.535 |
| ΔGeleGB | 50.039 ± 0.432 | 49.963 ± 0.588 | 64.917 ± 0.480 |
| ΔGsolvGB | 44.701 ± 0.431 | 43.840 ± 0.586 | 58.964 ± 0.478 |
| ΔGbindGB | −33.888 ± 0.160 | −30.498 ± 0.243 | −33.536 ± 0.242 |
| ΔGelePB | 47.850 ± 0.495 | 54.224 ± 0.653 | 66.261 ± 0.477 |
| ΔGsolvPB | 42.879 ± 0.497 | 48.318 ± 0.654 | 60.171 ± 0.477 |
| ΔGbindPB | −35.710 ± 0.277 | −26.021 ± 0.323 | −32.329 ± 0.317 |