Modeling the self-assembly of peptide amphiphiles into fibers using coarse-grained molecular dynamics

One Sun Lee, Vince Cho, George C. Schatz

Research output: Contribution to journalArticle

90 Citations (Scopus)


We have studied the self-assembly of peptide amphiphiles (PAs) into a cylindrical micelle fiber starting from a homogeneous mixture of PAs in water using coarse-grained molecular dynamics simulations. Nine independent 16 μs runs all show spontaneous fiber formation in which the PA molecules first form spherical micelles, and then micelles form a three-dimensional network via van der Waals interactions. As the hydrophobic core belonging to the different micelles merge, the three-dimensional network disappears and a fiber having a diameter of ∼80 Å appears. In agreement with atomistic simulation results, water molecules are excluded from the hydrophobic core and penetrate to ∼15 Å away from the axis of fiber. About 66% of the surface of fiber is covered with the IKVAV epitope, and ∼92% of the epitope is exposed to water molecules.

Original languageEnglish
Pages (from-to)4907-4913
Number of pages7
JournalNano letters
Issue number9
Publication statusPublished - Sep 12 2012



  • Peptide amphiphile
  • coarse-grained model
  • fiber
  • micelle
  • molecular dynamics simulation
  • self-assembly

ASJC Scopus subject areas

  • Bioengineering
  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanical Engineering

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