Representations of the final XynA-XBP chimera structures after MD simulations. a Chimera 2091A; b 2621B. Both panels show details of the inter-domain interface, where the XynA domain is shown as a rainbow ribbon, and regions from the surface of the xylose-bound XBP domain are shown in gray. c Comparison of the inter-domain interaction potential energy (IPE) as a function of simulation time for xylose bound 2091A and 2621B chimeras. Short-range potentials (<1.0 nm) between all amino acid residues in the XBP domain and all residues in the xylanase domain are shown for the 2091A (gray dots) and the 2621B (black dots) chimeras. The structural representations were prepared using the PyMol software .