In Figure , we report the probability of having multiple concurrent bindings at the different concentrations, showing the presence of 2 or 3 ligands bound to one Aβ42 monomer (see also the inset of Figure for a representative configuration). This analysis suggests that the effect of simultaneous binding is negligible at the concentrations of the experiments. The lack of cooperativity is consistent with the entropic expansion model with minimal structural perturbations . Notably, we anticipate that our simulations could be extended to account for additional Aβ42 interactions, such as those that could be derived from a fibril structure, paving the way to study protein aggregation itself and its inhibition mechanisms.