Table 2.
The calculated binding free energies and individual energy components (kcal/mol) for binding mode I and II.
| Mode | ΔEVDWa | ΔEELEb | ΔEPc | ΔGNPd | ΔGMM-GBSAe |
|---|---|---|---|---|---|
| I | −23.26±0.08 | −669.36±1.01 | 660.59±0.93 | −4.51±0.01 | −36.54±0.13 |
| II | −26.67±0.09 | −693.69±0.91 | 660.87±0.84 | −4.12±0.01 | −63.60±0.15 |
a
Van der Waals interaction energy in gas phase.
b
Electrostatic interaction energy in gas phase.
c
Polar component in solvation free energy.
d
Non-polar component in solvation free energy.
e
Total binding free energy.