TABLE 3.
MM/GBSA binding free energy profile for NDM-1TACN, and VIM-2TCNa
| System | Binding free energy profile (kcal/mol) |
||||
|---|---|---|---|---|---|
| ΔEvdw | ΔEelec | ΔGsolv | ΔGgas | ΔGbind | |
| NDM-1TACN complex | −46.0898 | −9.4229 | 16.3523 | −55.5126 | −39.1603 |
| VIM-2TACN complex | −50.9300 | −9.9143 | 19.6230 | −63.4178 | −41.2199 |
a
ΔGbind, total binding free energy; ΔEelec, electrostatic interactions; ΔEvdw, intermolecular van der Waals energy; ΔGgas, gas-phase energy; ΔGsolv, solvation energy. All binding free energy profiles are rounded to 5 significant figures.