LIA paper ACS Nano Just Accepted Manuscript.pdf (934.22 kB)
Identifying the coiled-coil triple helix structure of ß-peptide nanofibers at atomic resolution
journal contribution
posted on 2023-06-09, 14:52 authored by Andrew J Christofferson, Zahraa S Al-Garawi, Nevena Todorova, Jack Turner, Mark Pasqualino Del Borgo, Louise SerpellLouise Serpell, Marie-Isabel Aguilar, Irene YarovskyPeptide self-assembly represents a powerful bottom-up approach to the fabrication of new nanomaterials. ß3-peptides are non-natural peptides composed entirely of ß-amino acids, which have an extra methylene in the backbone and we reported the first fibers derived from the self-assembly of ß3-peptides that adopt unique 14-helical structures. ß3-peptide assemblies represent a class of stable nanomaterials that can be used to generate bio- and magneto-responsive materials with proteolytic stability. However, the three-dimensional structure of many of these materials remains unknown. In order to develop structure-based criteria for the design of new ß3-peptide-based biomaterials with tailored function, we investigated the structure of a tri-ß3-peptide nanoassembly by molecular dynamics simulations and X-ray fiber diffraction analysis. Diffraction data was collected from aligned fibrils formed by Ac-ß3[LIA] in water and used to inform and validate the model structure. Models with threefold radial symmetry resulted in stable fibers with a triple-helical coiled-coil motif and measurable helical pitch and periodicity. The fiber models revealed a hydrophobic core and twist along the fiber axis arising from a maximization of contacts between hydrophobic groups of adjacent tripeptides on the solvent-exposed fiber surface. These atomic structures of macro-scale fibers derived from ß3-peptide-based materials provide valuable insight into the effects of the geometric placement of the side-chains and the influence of solvent on the core fiber structure which is perpetuated in the superstructure morphology.
History
Publication status
- Published
File Version
- Accepted version
Journal
ACS NanoISSN
1936-0851Publisher
American Chemical SocietyExternal DOI
Issue
9Volume
12Page range
9101-9109Department affiliated with
- Biochemistry Publications
Research groups affiliated with
- Dementia Research Group Publications
Full text available
- Yes
Peer reviewed?
- Yes
Legacy Posted Date
2018-08-31First Open Access (FOA) Date
2019-08-29First Compliant Deposit (FCD) Date
2018-08-30Usage metrics
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