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Molecular dynamics simulation of β-sheet formation in self-assembled peptide amphiphile fibers

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Abstract

The influence of amino acid sequence on the secondary structure of peptide amphiphile (PAs) cylindrical micelles and fibers that are self-assembled in solution is studied using molecular dynamics simulations. Simulations for two choices of PAs were performed, starting with structures that have the correct overall shape, but which restructure considerably during the simulation, with one fiber being composed of valine rich PAs and the other of alanine rich PAs. Self-assembly is similar in both simulations, with stable fibers (diameter is 7.7–8 nm) obtained after 40 ns. We find that the valine rich PA fiber has a higher β-sheet population than the alanine rich fiber, and that the number of hydrogen bonds is higher. This behavior of the valine rich fiber is consistent with experimental measurements of higher stiffness, and it shows that stiffness can be varied while still maintaining self-assembly.

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Acknowledgments

This research was supported by the National Science Foundation (grant CHE-1147335), and by the DOE NERC EFRC (DE-SC0000989).

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Authors and Affiliations

  1. Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, IL, 60208-3113, USA

    One-Sun Lee, Yamei Liu & George C. Schatz

  2. Department of Chemical and Biological Engineering, Northwestern University, Evanston, IL, 60208-3120, USA

    George C. Schatz

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  1. One-Sun Lee
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  2. Yamei Liu
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  3. George C. Schatz
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Correspondence to George C. Schatz.

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This article is part of the topical collection on nanomaterials in energy, health and environment

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Lee, OS., Liu, Y. & Schatz, G.C. Molecular dynamics simulation of β-sheet formation in self-assembled peptide amphiphile fibers. J Nanopart Res 14, 936 (2012). https://doi.org/10.1007/s11051-012-0936-z

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  • DOI: https://doi.org/10.1007/s11051-012-0936-z

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