Binding mechanisms in dendrimer-surfactant complexes

Molecular dynamics simulations were employed to investigate the impact of interactions between dendritic polyeclectrolytes and amphiphilic surfactants on the supramolecular complex formation. We recognize two crucial parameters that govern association of surfactants within dendrimers: surfactant hydrophobicity, e*, and dendrimer generation, G. We find that depending on the values of e* and G encapsulation of surfactants by dendrimers is either noncooperative or cooperative. The noncooperative binding is characterized by absorption of surfactants as unimers, whereas in cooperative binding absorption of unimers is followed by aggregate formation through hydrophobic attractions between the surfactant tails. Our results provide guidelines for controlled encapsulation of guest molecules in dendrimer-based guest-host complexes.