Silk-inspired ‘molecular chimeras’: Atomistic simulation of nanoarchitectures based on thiophene–peptide copolymers

We present the results of an extensive molecular dynamics simulation aimed at investigating the structural organization of bioinspired copolymers consisting of thiophene and silk-forming peptide blocks. These ‘molecular chimeras’ are studied, apparently for the first time, both in adsorbed state (on the surface of graphite) and in dilute solution. It is shown that the attachment of the terminal peptide blocks to the oligothiophene fragments can lead to the formation of various stable supramolecular structures, including bilayers and fibrils, which can be promising for nanoelectronic applications.