Impact of early pandemic stage mutations on molecular dynamics of SARS-CoV-2 Mpro:

Amamuddy, Olivier S; Verkhivker, Gennady M; Tastan Bishop, Özlem

Title: Impact of early pandemic stage mutations on molecular dynamics of SARS-CoV-2 Mpro:
Creator: Amamuddy, Olivier S
Creator: Verkhivker, Gennady M
Creator: Tastan Bishop, Özlem
Date Issued: 2020
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
Format: pdf
Language: English
Relation: Journal of Chemical Information and Modeling
Relation: 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
Relation: 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)

RU Department of Biochemistry, Microbiology and Bioinformatics

SDG 03. Good Health and Well-Being

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