Table 3. MM/PB(GB)SA-Calculated Binding Free Energy and Energy Components (kcal/mol) for the Triplicate Trajectories of SIQ17 Binding to EGFR at the ATP-Binding Site.
| Rep 1 | Rep 2 | Rep 3 | |
|---|---|---|---|
| ΔEvdW | –51.41 ± 0.33 | –53.25 ± 0.27 | –52.07 ± 0.28 |
| ΔEele | –10.58 ± 0.45 | –3.53 ± 0.23 | –18.66 ± 0.40 |
| ΔEMM | –61.70 ± 0.63 | –56.78 ± 0.37 | –70.73 ± 0.52 |
| –TΔS | 20.53 ± 3.40 | 22.68 ± 3.19 | 24.66 ± 1.69 |
| ΔGSolPB/ele | 37.53 ± 0.60 | 27.98 ± 0.34 | 43.97 ± 0.50 |
| ΔGSolPB/nonpolar | –7.60 ± 0.03 | –7.72 ± 0.02 | –7.24 ± 0.02 |
| ΔGSolPB | 29.93 ± 0.58 | 20.26 ± 0.33 | 36.74 ± 0.49 |
| ΔGTotalMM/PBSA | –32.07 ± 0.33 | –36.52 ± 0.28 | –34.00 ± 0.36 |
| ΔGBindMM/PBSA | –11.54 ± 1.54 | –13.84 ± 1.30 | –9.33 ± 0.90 |
| ΔGSolGB/ele | 30.97 ± 0.51 | 24.52 ± 0.25 | 38.05 ± 0.43 |
| ΔGSolGB/nonpolar | –4.54 ± 0.03 | –4.67 ± 0.02 | –4.64 ± 0.02 |
| ΔGSolGB | 26.44 ± 0.50 | 19.85 ± 0.24 | 33.41 ± 0.42 |
| ΔGTotalMM/GBSA | –35.55 ± 0.30 | –36.93 ± 0.28 | –37.32 ± 0.29 |
| ΔGBindMM/GBSA | –15.03 ± 1.51 | –14.25 ± 1.27 | –12.66 ± 0.88 |