Modelling peptide-mediated recognition of carbon materials.

Understanding and manipulating the interactions at the interface between peptides and other materials (such as carbon nanotubes) is critical for making advances in fabrication of nanoscale biosensors, electronic devices, and scaffolds for tissue engineering. Molecular simulation can give valuable input for how biomolecules and nanotubes/fullerenes interact, and suggest possible modifications to tune these interactions. A two-year exploratory modelling project is proposed to clarify the links between peptide sequence and experimentally observed sequence-specific binding to different carbon materials, specifically single-walled carbon nanotubes (SWNTs) and fullerenes. The project also has general aims of bringing together a novel technique for calculation of binding affinities with a new force-field that will establish a general modelling procedure, applicable in principle to all peptide--surface systems. Very few simulations of any such recognition systems have been reported, despite an explosion in the growth of experimental interest in this area over the past five years. This project is designed to make a real impact in both methodology and applications in this emergent field of research. On a more particular note, the project will also make significant contributions to identifying the motifs that control specific binding present in biomolecule--carbon-nanotube and biomolecule--fullerene interactions. Applications that may benefit from this research range from to nanoscale sensors to tissue supports to nanotube separation techniques.