Fig. 8. Enzymatic dissociation processes from model and complex substrates.

a, c GE with a XUX (PDB 6T0I) and c NSC. b, d Corresponding free-energy profiles characterizing the dissociation processes. C atoms of XUX are highlighted in blue. In NSC, cellulose and xylan with GlcA are colored in green and cyan, respectively. d₇ and d₈ denote the distance of COMs between enzyme and substrate. Data are presented as mean values ± the standard error inferred from three independent runs. Source data for b, d are provided as a Source Data file.