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Dynamical Nonequilibrium Molecular Dynamics Simulations Identify Allosteric Sites and Positions Associated with Drug Resistance in the SARS-CoV-2 Main Protease

[Image: see text] The SARS-CoV-2 main protease (M(pro)) plays an essential role in the coronavirus lifecycle by catalyzing hydrolysis of the viral polyproteins at specific sites. M(pro) is the target of drugs, such as nirmatrelvir, though resistant mutants have emerged that threaten drug efficacy. D...

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Detalles Bibliográficos
Autores principales:	Chan, H. T. Henry, Oliveira, A. Sofia F., Schofield, Christopher J., Mulholland, Adrian J., Duarte, Fernanda
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10262681/ https://www.ncbi.nlm.nih.gov/pubmed/37384148 http://dx.doi.org/10.1021/jacsau.3c00185

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