Table 6. The binding free energy and energy components of MD simulation.

System name	HSP90AA1-Austricin	HSP90AA1-Quercetin
ΔEvdw	−33.54 ± 0.97	−30.62 ± 0.82
ΔEelec	1.33 ± 1.08	−45.59 ± 1.20
ΔG GB	11.21 ± 1.15	43.64 ± 0.76
ΔG SA	−3.98 ± 0.05	−5.03 ± 0.06
ΔG bind	−24.97 ± 0.94	−37.60 ± 0.51

Notes.

ΔEvdW: van der Waals energy.

ΔEelec: electrostatic energy.

ΔGGB: electrostatic contribution to solvation.

ΔGSA: non-polar contribution to solvation.