Table 2.

Relative binding free energies of PDH from A. meleagris for glucose. Relative binding free energies (ΔΔG _bind) for glucose approximated from experimental apparent K _M values $(\mathrm{\Delta }\mathrm{\Delta }{G}_{\mathrm{bind}}^{\exp })$ according to Eqn (2), and ΔΔG _bind values calculated from MD simulations $(\mathrm{\Delta }\mathrm{\Delta }{G}_{\mathrm{bind}}^{\mathrm{sim}})$ according to an empirical free‐energy method (Eqn (3)). $\mathrm{\Delta }\mathrm{\Delta }{G}_{\mathrm{bind}}^{\mathrm{sim}}$ was calculated with α = 0.503 and β = 0

Variant	ΔΔG bind (kJ·mol−1)
	$\mathrm{\Delta }\mathrm{\Delta }{G}_{\mathrm{bind}}^{\exp }$	$\mathrm{\Delta }\mathrm{\Delta }{G}_{\mathrm{bind}}^{\mathrm{sim}}$
Q392A	5.1	5.6
Y510A	10.8	15.8
V511F	12.2	5.2
V511W	3.8	2.9
H512A	5.1	9.8
H556A	11.8	9.8
H556N	12.0	9.7