Table 1.
Energy component | SAH | SFG |
---|---|---|
MM/GBSA | ||
ΔEvdW | −51.17 ± 3.04 | −49.67 ± 2.85 |
ΔEele | −116.06 ± 8.87 | −508.88 ± 6.58 |
ΔEMM | −167.23 ± 6.75 | −558.55 ± 5.06 |
124.96 ± 7.44 | 497.62 ± 2.83 | |
−6.76 ± 0.07 | −6.87 ± 0.28 | |
−TΔS | 28.88 ± 0.79 | 30.60 ± 0.61 |
ΔGbind | −20.15 ± 3.16 | −37.19 ± 4.86 |
WaterSwap | ||
ΔGbind | −18.31 ± 3.95 | −28.05 ± 1.05 |