Table 4.

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

Cluster	N. of Members	MMGBSA dG Bind
1	62	−47.260 kcal/mol
2	59	−48.970 kcal/mol
3	57	−55.649 kcal/mol
4	56	−51.466 kcal/mol
5	56	−54.908 kcal/mol