Table 1.
Calculations | ΔEele | ΔEvdW | ΔGPB,sol | ΔGnp,sol | ΔEMM | ΔGsol | TΔS | ΔGbind |
---|---|---|---|---|---|---|---|---|
sim1-Kupper | −743.60 | 14.98 | 643.81 | −0.61 | −728.62 | 643.20 | −11.63 | −73.79 |
sim1-Klower | −748.20 | 14.15 | 647.31 | −0.61 | −734.05 | 646.70 | −10.77 | −76.58 |
sim2-K | −699.42 | 9.83 | 645.27 | −0.61 | −689.59 | 644.67 | −9.92 | −35.01 |