The calculated binding free energy (kcal mol−1) and its components for EGCG and 4′′-C14 EGCGc.
| Systems | ΔEvdW | ΔEelec | ΔGpol | ΔGnp | ΔEMMa | ΔGsolvb | ΔG |
|---|---|---|---|---|---|---|---|
| EGCG | −31.94 (4.07) | −81.59 (11.08) | 82.36 (6.95) | −4.34 (0.11) | −113.53 (9.90) | 78.02 (6.92) | −35.52 (4.90) |
| 4′′-C14 EGCG | −57.11 (5.77) | −60.56 (12.38) | 79.40 (9.75) | −6.79 (0.38) | −117.67 (12.72) | 72.61 (9.64) | −45.06 (6.68) |
ΔEvdW+ ΔEelec.
ΔGpol + ΔGnp.
The standard deviation (SD) is provided in the parenthesis.