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Characterizing flexibility and mobility in the natural mutations of the SARS-CoV-2 spikes
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Panayis, James, Römer, Navodya S., Bellini, Dom, Wallis, A. Katrine and Roemer, Rudolf A. (2022) Characterizing flexibility and mobility in the natural mutations of the SARS-CoV-2 spikes. Journal of Physics: Conference Series, 2207 (1). 012016. doi:10.1088/1742-6596/2207/1/012016
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Official URL: https://doi.org/10.1088/1742-6596/2207/1/012016
Abstract
We use in silico modelling of the SARS-CoV-2 spike protein and its mutations, as deposited on the Protein Data Bank (PDB), to ascertain their dynamics, flexibility and rigidity. Identifying the precise nature of the dynamics for the spike proteins enables, in principle, the use of further in silico design methods to quickly screen for existing and novel drug molecules that might prohibit the natural protein dynamics. We employ a recent protein flexibility modeling approach, combining methods for deconstructing a protein structure into a network of rigid and flexible units with a method that explores the elastic modes of motion of this network, and a geometric modeling of flexible motion. Our results thus far indicate that the overall motion of wild-type and mutated spike protein structures remains largely the same.
| Item Type: | Journal Article | ||||||
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| Subjects: | Q Science > QR Microbiology > QR355 Virology | ||||||
| Divisions: | Faculty of Science, Engineering and Medicine > Science > Life Sciences (2010- ) Faculty of Science, Engineering and Medicine > Science > Physics |
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| SWORD Depositor: | Library Publications Router | ||||||
| Library of Congress Subject Headings (LCSH): | Coronaviruses, Viral proteins, Proteins -- Structure | ||||||
| Journal or Publication Title: | Journal of Physics: Conference Series | ||||||
| Publisher: | Institute of Physics Publishing Ltd. | ||||||
| ISSN: | 1742-6596 | ||||||
| Official Date: | 1 March 2022 | ||||||
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| Volume: | 2207 | ||||||
| Number: | 1 | ||||||
| Article Number: | 012016 | ||||||
| DOI: | 10.1088/1742-6596/2207/1/012016 | ||||||
| Status: | Peer Reviewed | ||||||
| Publication Status: | Published | ||||||
| Access rights to Published version: | Open Access (Creative Commons) | ||||||
| Date of first compliant deposit: | 23 May 2022 | ||||||
| Date of first compliant Open Access: | 24 May 2022 | ||||||
| RIOXX Funder/Project Grant: |
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| Is Part Of: | 1 |
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