Fig. 1: General characterization of simulations.
Average radius of gyration (nm) for each force field calculated from five replicas (left). Representative snapshots showing 50 overlaid structures per force field, with 10 equally spaced structures taken from each of the five replicas. For structural alignment, the entire protein was used for TonBCTD22, while the N-terminal folded domains were used for calmodulin60, CDNF28, and MANF44, and the C-terminal domain for EN245. Domain organization, sequence, and residue numbering of each protein are shown to illustrate the different domains of the multidomain proteins (right).
