Fig. 1: Comparison of M and Mcoop systems.
a Left: Structure and interaction of the M minimalistic model: the monomers interact directionally via attractive interaction between the central black beads (black curve). Gray beads interact repulsively (gray curve) to screen the central beads, enforcing aggregation along the axis. Right: CG-MD simulation snapshot of a M model system of 2000 monomers in equilibrium (at T = 300 K). b Left: Structure and interaction of the Mcoop minimalistic model: the monomers interact directionally via attractive interaction between the central red beads (red curve) and via dipole-dipole interactions generated by a free rotating dipole positioned at the monomer center (the Coulomb interaction between two opposite charges, yellow beads, is reported in yellow). Right: CG-MD snapshot of a Mcoop model system of 2000 monomers in equilibrium (at T = 300 K). c Left: Assembly-size distribution (in % of the average number of assemblies), for the M (black) and Mcoop (red) models, the sizes are grouped in log binary scale. The blue dashed line indicates the average equilibrium size and the red arrow highlights the cooperative monomer peak. d Parameterisation of Mcoop force field: the interaction strength is set to ϵ = 20 kJ mol−1 to match the average coordination ϕ of the M system. e Equilibrium distribution of assemblies of different size, along simulation time.
