Biomimetic nanofibers are essential to produce scaffolds for tissue engineering. The success of this strategy critically depends on the ability of the nanofibers to attract, interact and instruct the appropriate types of cells. This can be achieved through decorating the surface of the nanofibers with customised biomimetic peptides those holding cell-signalling motifs, which could assist nanofibers to engraft characteristics of extracellular matrix. Recently, peptide amphiphiles (PAs) have been successfully used as basic units for self-assemble nanofibers in different shapes. Here, we computationally engineer the interior structural factors of the PAs to fine-tune their fiber-assembly, which would be helpful for coating the fibers experimentally with cell-signalling motifs of interest for tissue engineering myocardium and heart valves such as fibronectin, NANOG, integrins and MEIS1. To date, we have modelled several PAs specific to interact with the above signalling molecules. The modeling results of PAs show that their intra-molecular structural rigidity is governed by a network of hydrophobic interactions. In addition, there are specific electrostatic modifications are required on the surface to attract and to hold signalling motifs. Detailed characterizations and validation of their behaviour is currently being performed.


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