Table 3.
The binding affinities derived from MMGBSA and MMPBSA for RhoA wild-type and mutant (G17E and I86N) PLD1 complexes were computed. EEL represents the molecular mechanics electrostatic energy, vdW refers to van der Waals energy, while the polar and non-polar terms are captured by EGB/EPB (electrostatic solvation) and ESURF/ENPOLAR (non-polar solvation) for MMGBSA and MMPBSA, respectively. These components highlight the energetic contributions that distinguish the binding interactions among the wild-type and mutated complexes.
| ΔEbinding (kcal/mol) | WILD | G17E | I86N |
|---|---|---|---|
| vdW | −237.22 | −227.81 | −231.25 |
| EEL | −146.01 | −135.82 | −140.05 |
| EGB | 287.86 | 223.04 | 246.74 |
| ΔGB | −70.41 | −46.12 | −58.66 |
| ESURF | −11.11 | −9.78 | −9.23 |
| EPB | 280 | 227 | 234 |
| ΔPB | −81.53 | −65.65 | −68.34 |
| ENPOLAR | −24.73 | −20.45 | −21.77 |