- Title
- Impact of early pandemic stage mutations on molecular dynamics of SARS-CoV-2 Mpro:
- Creator
- Amamuddy, Olivier S, Verkhivker, Gennady M, Tastan Bishop, Özlem
- Date
- 2020
- Type
- text
- Type
- article
- Identifier
- http://hdl.handle.net/10962/162330
- Identifier
- vital:40835
- Identifier
- https://0-doi.org.wam.seals.ac.za/10.1021/acs.jcim.0c00634
- Description
- A new coronavirus (SARS-CoV-2) is a global threat to world health and economy. Its dimeric main protease (Mpro), which is required for the proteolytic cleavage of viral precursor proteins, is a good candidate for drug development owing to its conservation and the absence of a human homolog. Improving our understanding of Mpro behavior can accelerate the discovery of effective therapies to reduce mortality. All-atom molecular dynamics (MD) simulations (100 ns) of 50 mutant Mpro dimers obtained from filtered sequences from the GISAID database were analyzed using root-mean-square deviation, root-mean-square fluctuation, Rg, averaged betweenness centrality, and geometry calculations.
- Format
- 24 pages, pdf
- Language
- English
- Relation
- Journal of Chemical Information and Modeling, Sheik Amamuddy, O., Verkhivker, G.M. and Tastan Bishop, Ö., 2020. Impact of early pandemic stage mutations on molecular dynamics of SARS-CoV-2 Mpro. Journal of Chemical Information and Modeling. Pp. A-W, Journal of Chemical Information and Modeling volume number A W August 2020 1549-960X
- Rights
- Publisher
- Rights
- Use of this resource is governed by the terms and conditions of the ACS Publications Terms of Use Statement (https://0-www.acs.org.wam.seals.ac.za/content/acs/en/terms.html)
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Tastan Bishop, Ozlem (Prof)
RU Research Unit in Bioinformatics (RUBi)
SDG 03. Good Health and Well-Being
RU Department of Biochemistry, Microbiology and Bioinformatics
| Thumbnail | File | Description | Size | Format | |||
|---|---|---|---|---|---|---|---|
| View Details | SOURCE1 | Impact of early pandemic stage mutations on molecular dynamics of SARS-CoV-2 Mpro.pdf | 5 MB | Adobe Acrobat PDF | View Details |