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- W2019926289 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." @default.
- W2019926289 created "2016-06-24" @default.
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- W2019926289 creator A5064735594 @default.
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- W2019926289 date "2012-08-31" @default.
- W2019926289 modified "2023-10-18" @default.
- W2019926289 title "Modeling the Self-Assembly of Peptide Amphiphiles into Fibers Using Coarse-Grained Molecular Dynamics" @default.
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- W2019926289 doi "https://doi.org/10.1021/nl302487m" @default.
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