Fig. 8: Network analysis of potential allosteric couplings between respective regions of complex I.

a Analysis of experimentally determined structures, as indicated. b Analysis of the results of CG-MD simulations. Detected substructures or communities (nodes) of highly intra-connected (coupled) residues are shown as spheres, with sphere radius proportional to the number of residues included in the node. Colours of spheres correspond to particular communities, which vary between the systems. The grey lines or edges demonstrate sparse and functionally relevant connections (allosteric pathways of signal propagation) between these communities. The strength of coupling is proportional to the edge thickness. The NMA calculations were performed with the HCA force-filed and network analysis was performed with the correlation cut-off of 0.45 a or 0.50 b.