Unveiling mutation effects on the structural dynamics of the main protease from SARS-CoV-2 with hybrid simulation methods

The main protease of SARS-CoV-2 (called Mpro or 3CLpro) is essential for processing polyproteins encoded by viral RNA. Several Mpro mutations were found in SARS-CoV-2 variants, which are related to higher transmissibility, pathogenicity, and resistance to neutralization antibodies. Macromolecules ad...

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Veröffentlicht in:	Journal of molecular graphics & modelling 2023-06, Vol.121, p.108443-108443, Article 108443
Hauptverfasser:	Gasparini, P., Philot, E.A., Pantaleão, S.Q., Torres-Bonfim, N.E.S.M., Kliousoff, A., Quiroz, R.C.N., Perahia, D., Simões, R.P., Magro, A.J., Scott, A.L.
Format:	Artikel
Sprache:	eng
Schlagworte:	Antiviral Agents - chemistry COVID-19 - genetics Humans Main protease Molecular Docking Simulation Molecular dynamics Molecular Dynamics Simulation Mutation Normal modes Peptide Hydrolases Protease Inhibitors - chemistry Quantum mechanics Residue F140 SARS-CoV-2 SARS-CoV-2 - genetics Structural dynamics
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