Comparison of the behavior of the effective inhibitor 24 with (3) and (4) in new simulations at lower concentrations (3 aggregated molecules in a 80×80×80 Å water box) reveals that 24 is indeed much more soluble that the other two candidates: dissociation is complete in less than 8 ns and persists over two thirds of the simulation time, whereas the aggregate of three molecules of (4) barely dissociates at all and that of (3) is able to dissociate completely but tends to reaggregate so quickly that it still spends around 60% of the simulation time in an aggregated disposition (Figure , panel B).