Table 3.

MMPBSA model for complex 1 and complex 2.

MMPBSA model	Complex 1	Complex 2
Elec	−25.7727 ± 14.0375	−451.4246 ± 16.3534
Vdw	−18.0870 ± 2.9519	−37.7393 ± 3.4501
PB	29.4849 ± 6.9718	261.2760 ± 8.1962
SA	−3.9877 ± 0.1210	−6.1831 ± 0.1261
Gas	−43.8596 ± 13.5039	−489.1639 ± 16.2019
Sol	25.4972 ± 6.9007	255.0928 ± 8.1390
Pol	3.7122 ± 8.5699	−190.1487 ± 9.4145
Npol	−22.0747 ± 2.9860	−43.9224 ± 3.4572
ΔGbind	−18.3624 ± 7.5918	−234.0711 ± 8.9385

MMPBSA, Molecular Mechanics Poisson–Boltzmann Surface Are