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Dimensionality of carbon nanomaterials determines the binding and dynamics of amyloidogenic peptides : multiscale theoretical simulations
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Todorova, Nevena, Makarucha, Adam J., Hine, Nicholas, Mostofi, Arash A. and Yarovsky, Irene (2013) Dimensionality of carbon nanomaterials determines the binding and dynamics of amyloidogenic peptides : multiscale theoretical simulations. PLoS Computational Biology, 9 (12). e1003360. doi:10.1371/journal.pcbi.1003360 ISSN 1553-7358.
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Official URL: http://dx.doi.org/10.1371/journal.pcbi.1003360
Abstract
Experimental studies have demonstrated that nanoparticles can affect the rate of protein self-assembly, possibly interfering with the development of protein misfolding diseases such as Alzheimer's, Parkinson's and prion disease caused by aggregation and fibril formation of amyloid-prone proteins. We employ classical molecular dynamics simulations and large-scale density functional theory calculations to investigate the effects of nanomaterials on the structure, dynamics and binding of an amyloidogenic peptide apoC-II(60-70). We show that the binding affinity of this peptide to carbonaceous nanomaterials such as C60, nanotubes and graphene decreases with increasing nanoparticle curvature. Strong binding is facilitated by the large contact area available for π-stacking between the aromatic residues of the peptide and the extended surfaces of graphene and the nanotube. The highly curved fullerene surface exhibits reduced efficiency for π-stacking but promotes increased peptide dynamics. We postulate that the increase in conformational dynamics of the amyloid peptide can be unfavorable for the formation of fibril competent structures. In contrast, extended fibril forming peptide conformations are promoted by the nanotube and graphene surfaces which can provide a template for fibril-growth.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QH Natural history > QH301 Biology T Technology > T Technology (General) |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||
Library of Congress Subject Headings (LCSH): | Nanostructured materials, Nanotechnology, Carbon, Amyloid beta-protein, Alzheimer's disease, Prion diseases, Nanoparticles | ||||
Journal or Publication Title: | PLoS Computational Biology | ||||
Publisher: | Public Library of Science | ||||
ISSN: | 1553-7358 | ||||
Official Date: | 5 December 2013 | ||||
Dates: |
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Volume: | 9 | ||||
Number: | 12 | ||||
Article Number: | e1003360 | ||||
DOI: | 10.1371/journal.pcbi.1003360 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Open Access (Creative Commons) | ||||
Date of first compliant deposit: | 1 April 2016 | ||||
Date of first compliant Open Access: | 1 April 2016 | ||||
Funder: | Australian Research Council (ARC), Engineering and Physical Sciences Research Council (EPSRC) | ||||
Grant number: | EP/G05567X/1, |
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