Table 4. Interaction free-energy values calculated by MM-PBSA based on conformations extracted from MD of wt and mutated complexes.

	Average MM-PBSA †	SEM‡
WT	−70.36	0.23
Q498Y	−73.28	0.23

^†Averaged interaction free-energy values computed by MM-PBSA from 1000 snapshots extracted from the last 20 ns of a 500 ns trajectory. All values are expressed in kcal mol⁻¹ units.

^‡Standard error (SEM) computed for the values obtained from the 1000 snapshots.