Probing peptide nanotube self-assembly at a liquid-liquid interface with coarse-grained molecular dynamics Academic Article uri icon


MeSH Major

  • Molecular Probes
  • Nanotubes, Peptide


  • 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.

publication date

  • November 2008



  • Academic Article



  • eng

PubMed Central ID

  • PMC2696305

Digital Object Identifier (DOI)

  • 10.1021/nl801564m

PubMed ID

  • 18855461

Additional Document Info

start page

  • 3626

end page

  • 30


  • 8


  • 11