Mechanism of the pH-Controlled Self-Assembly of Nanofibers from Peptide Amphiphiles
| Autor: | Hung D. Nguyen, Eric T. Dobson, Jana Shen, Joshua E. Goldberger, Iris W. Fu, Yoann Cote |
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| Rok vydání: | 2014 |
| Předmět: |
Technology
Chemistry Nanotechnology Bioengineering Micelle Physical Chemistry Article Random coil 3. Good health Surfaces Coatings and Films Electronic Optical and Magnetic Materials Molecular dynamics General Energy Engineering Chemical physics Nanofiber Amphiphile Chemical Sciences Side chain Titration Self-assembly Physical and Theoretical Chemistry |
| Zdroj: | The journal of physical chemistry. C, Nanomaterials and interfaces, vol 118, iss 29 Cote, Y; Fu, IW; Dobson, ET; Goldberger, JE; Nguyen, HD; & Shen, JK. (2014). Mechanism of the pH-controlled self-assembly of nanofibers from peptide amphiphiles. Journal of Physical Chemistry C, 118(29), 16272-16278. doi: 10.1021/jp5048024. UC Irvine: Retrieved from: http://www.escholarship.org/uc/item/99w367nk ResearcherID The Journal of Physical Chemistry. C, Nanomaterials and Interfaces |
| DOI: | 10.1021/jp5048024. |
| Popis: | Stimuli-responsive, self-assembling nanomaterials hold a great promise to revolutionize medicine and technology. However, current discovery is slow and often serendipitous. Here we report a multiscale modeling study to elucidate the pH-controlled self-assembly of nanofibers from the peptide amphiphiles, palmitoyl-I-A3E4-NH2. The coarse-grained simulations revealed the formation of random-coil based spherical micelles at strong electrostatic repulsion. However, at weak or no electrostatic repulsion, the micelles merge into a nanofiber driven by the β-sheet formation between the peptide segments. The all-atom constant pH molecular dynamics revealed a cooperative transition between random coil and β-sheet in the pH range 6-7, matching the CD data. Interestingly, although the bulk pKais more than one unit below the transition pH, consistent with the titration data, the highest pKa's coincide with the transition pH, suggesting that the latter may be tuned by modulating the pKa's of a few solvent-buried Glu side chains. Together, these data offer, to our best knowledge, the first multiresolution and quantitative view of the pH-dependent self-assembly of nanofibers. The novel protocols and insights gained are expected to advance the computer-aided design and discovery of pH-responsive nanomaterials. © 2014 American Chemical Society. |
| Databáze: | OpenAIRE |
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