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. 2022 Jun 16;12(28):17821–17836. doi: 10.1039/d2ra01919a

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)
a

ΔEvdW+ ΔEelec.

b

ΔGpol + ΔGnp.

c

The standard deviation (SD) is provided in the parenthesis.