Abstract
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 language | English |
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Pages (from-to) | 4907-4913 |
Number of pages | 7 |
Journal | Nano letters |
Volume | 12 |
Issue number | 9 |
DOIs | |
Publication status | Published - Sep 12 2012 |
Keywords
- 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