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Calculated individual energy components and ΔGbind predicted by Prime/MM-GBSA method (kcal/mol)
| Inhibitor | ΔEelec | ΔGGB | ΔEvdW | ΔGSA | ΔGpolara | ΔGnon−polarb | ΔGbind | ΔGLipo |
|---|---|---|---|---|---|---|---|---|
| IMA | 68.55 | -52.38 | -35.52 | -3.90 | 16.17 | -39.42 | -30.26 | -13.74 |
| UAA | 83.44 | -57.94 | -45.41 | -5.41 | 25.50 | -50.82 | -31.19 | -11.90 |
| Control | ||||||||
| IMA | 60.64 | -49.74 | -26.78 | -1.30 | 10.9 | -28.08 | -25.50 | -9.17 |
| UAA | 66.98 | -54.81 | -28.65 | -1.88 | 12.17 | -30.53 | -28.24 | -4.93 |
aΔGpolar = ΔEelec + ΔGGB; bΔGnon−polar = ΔEvdW + ΔGSA
