Table 5. Binding-energy values computed with pyDock based on conformations extracted from MD of wt and mutated complexes.

MD time	3 ns†	20 ns†	200 ns†	400 ns†	AVG‡	SEM‡
WT	−32.08	−30.18	−36.11	−27.22	−31.39	1.86
Q498Y	−47.53	−48.52	−42.59	−47.19	−46.45	1.32

^†The pyDock binding energy was computed for four WT and mutated complex conformations sampled during the simulation. All values are expressed in kcal mol⁻¹ units.

^‡The average (AVG) and standard error (SEM) for pyDock energy values are computed for the four conformations sampled from molecular dynamics.