Computational prediction of tripeptide-dipeptide co-assembly

In this work, we describe the development of a computational screening approach for tripeptide-dipeptide co-assembly. Studies are carried out both in water and in oil–water mixtures, to evaluate possible candidates that give rise to hydrogels or more stable emulsions, respectively, through nanofibre formation. The results give rise to design rules for the identification of promising systems for numerous types of soft materials. The possibility of achieving innovative functional materials through the co-assembly of tripeptides and dipeptides is studied. In particular, coarse-grained simulations allowed for the extraction of some promising dipeptides that, together with H-aspartyl-phenylalanyl-phenylalanine-OH (DFF), are able to act as hydrogelators or emulsifiers with superior characteristics relative to DFF on its own.