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 |
|---|---|
| Pages (from-to) | 4907-4913 |
| Number of pages | 7 |
| Journal | Nano Letters |
| Volume | 12 |
| Issue number | 9 |
| DOIs | |
| Publication status | Published - Sep 12 2012 |
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Keywords
- coarse-grained model
- fiber
- micelle
- molecular dynamics simulation
- Peptide amphiphile
- self-assembly
ASJC Scopus subject areas
- Condensed Matter Physics
- Bioengineering
- Chemistry(all)
- Materials Science(all)
- Mechanical Engineering
Cite this
Modeling the self-assembly of peptide amphiphiles into fibers using coarse-grained molecular dynamics. / Lee, One Sun; Cho, Vince; Schatz, George C.
In: Nano Letters, Vol. 12, No. 9, 12.09.2012, p. 4907-4913.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Modeling the self-assembly of peptide amphiphiles into fibers using coarse-grained molecular dynamics
AU - Lee, One Sun
AU - Cho, Vince
AU - Schatz, George C
PY - 2012/9/12
Y1 - 2012/9/12
N2 - 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.
AB - 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.
KW - coarse-grained model
KW - fiber
KW - micelle
KW - molecular dynamics simulation
KW - Peptide amphiphile
KW - self-assembly
UR - http://www.scopus.com/inward/record.url?scp=84866315633&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84866315633&partnerID=8YFLogxK
U2 - 10.1021/nl302487m
DO - 10.1021/nl302487m
M3 - Article
C2 - 22924639
AN - SCOPUS:84866315633
VL - 12
SP - 4907
EP - 4913
JO - Nano Letters
JF - Nano Letters
SN - 1530-6984
IS - 9
ER -