Fig. 3: Structural response of M and Mcoop systems to chain-stoppers insertion.
a Left: Structure and interaction of the chain-stopper minimalistic model C: the monomers interact directionally via LJ attractive interaction between the central beads (of the C, M, or Mcoop monomers). The extra shielding bead of C prevents further elongation of the fibres. Right: CG-MD simulation snapshot of a model system composed of 2000 M monomers and 120 C, the inset highlights the C binding to an M fibre. b Average coordination of M (left) and Mcoop (right) upon chain-stopper insertion. The unperturbed equilibrium behaviour (t < 0) is affected at t = 0 with the insertion of different amounts of C (see legend). At t = 80 μs the systems can be safely considered in equilibrium with the added C. c Sankey diagrams showing the transitions of monomers between the different size aggregates at t = 0, 5, 10, 20 and 50 μs, focusing on the equilibration part of the M and Mcoop systems, after the insertion of 200 C. d Average size at the equilibrium as a function of the number of inserted C. The error bars show the standard deviation of the average size. e Equilibrium prevalence of different assembly sizes (in % of the average number of assemblies) as a function of the C number. For simplicity, assembly sizes are grouped logarithmically.
