Modeling the self-assembly of lipids and nanotubes in solution: Forming vesicles and bicelles with transmembrane nanotube channels

Meenakshi Dutt, Olga Kuksenok, Michael J. Nayhouse, Steven R. Little, Anna C. Balazs

Research output: Contribution to journalArticlepeer-review

55 Scopus citations

Abstract

Via dissipative particle dynamics (DPD), we simulate the self-assembly of end-functionalized, amphiphilic nanotubes and lipids in a hydrophilic solvent. Each nanotube encompasses a hydrophobic stalk and two hydrophilic ends, which are functionalized with end-tethered chains. With a relatively low number of the nanotubes in solution, the components self-assemble into stable lipid-nanotube vesicles. As the number of nanotubes is increased, the system exhibits a vesicle-to-bicelle transition, resulting in stable hybrid bicelle. Moreover, our results reveal that the nanotubes cluster into distinct tripod-like structures within the vesicles and aggregate into a ring-like assembly within the bicelles. For both the vesicles and bicelles, the nanotubes assume trans-membrane orientations, with the tethered hairs extending into the surrounding solution or the encapsulated fluid. Thus, the hairs provide a means of regulating the transport of species through the self-assembled structures. Our findings provide guidelines for creating nanotube clusters with distinctive morphologies that might be difficult to achieve through more conventional means. The results also yield design rules for creating synthetic cell-like objects or microreactors that can exhibit biomimetic functionality.

Original languageEnglish (US)
Pages (from-to)4769-4782
Number of pages14
JournalACS Nano
Volume5
Issue number6
DOIs
StatePublished - Jun 28 2011
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • General Engineering
  • General Physics and Astronomy

Keywords

  • bicelle
  • end-functionalized nanotubes
  • hybrid vesicle
  • lipids
  • self-assembly

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