Probing peptide nanotube self-assembly at a liquid-liquid interface with coarse-grained molecular dynamics.
Self-assembly at a liquid-liquid interface is a powerful experimental route to novel nanomaterials. We report herein a computational study of peptide nanotube formation at an oil-water interface. We probe interfacial self-assembly and nanotube formation of the cyclic octapeptide, cyclo [(-L-Trp-D-Leu-)4] as an illustrative example. Individual peptide rings are rapidly adsorbed at the liquid-liquid interface where they self-assemble. Monomeric and dimeric peptide rings lie with their molecular planes mostly parallel to the interface. Longer oligomeric nanotubes are increasingly tilted at the interface and grow by an Oswald ripening mechanism to eventually align their tube axis parallel to the interface. The present results on nanotube assembly suggest that computation will be a useful complement to experiment in understanding the nature of self-assembly of nanomaterials at liquid-liquid interfaces.
Center for Molecular Modeling and Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA. ekta.khurana@yale.edu
Ekta
E
Khurana
Russell H
RH
DeVane
Axel
A
Kohlmeyer
Michael L
ML
Klein
D003198:Computer Simulation; D008958:Models, Molecular; D008968:Molecular Conformation; D015335:Molecular Probes / Q000737:chemistry*; D045333:Nanotubes, Peptide / Q000737:chemistry*
D015335:Molecular Probes; D045333:Nanotubes, Peptide