Table 7.

Calculated clusters derived from the trajectory of MD simulation on the Que-5-LOX complex.

Cluster	N. of Members	MMGBSA dG Bind
1	58	−40.127 kcal/mol
2	55	−41.856 kcal/mol
3	50	−43.550 kcal/mol
4	50	−35.036 kcal/mol
5	48	−36.262 kcal/mol