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Article

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

Journal of molecular graphics & modelling - 1 Jun 2023

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

Abstract excerpt

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 adopt several favored conformations in solution depending on their structure and shape, determining their dynamics and...

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Identifiers

PMID: 36870228
DOI: 10.1016/j.jmgm.2023.108443
PMCID: PMC9945984

Provenance

PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-07.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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