Table 5.

Calculated clusters derived from the trajectory of MD simulation on the Que-XO complex.

Cluster	N. of Members	MMGBSA dG Bind
1	151	−32.656 kcal/mol
2	97	−39.741 kcal/mol
3	96	−36.597 kcal/mol
4	91	−37.437 kcal/mol
5	86	−28.251 kcal/mol