Article

Unveiling Mutation Effects on the Structural Dynamics of the Main Protease from SARS-CoV-2 with Hybrid Simulation Methods

2021-07-19

Abstract excerpt

The main protease of SARS-CoV-2 (called M pro or 3CL pro ) is essential for processing polyproteins encoded by viral RNA. Macromolecules adopt several favored conformations in solution depending on their structure and shape, determining their dynamics and function. Integrated methods combining the lowest-frequency movements obtained by Normal Mode Analysis (NMA), and the faster movements from Molecular Dynamics...

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Literature Corpus work: 0abb21af-4149-5b15-a1ef-bf7aee42812d
DOI: 10.1101/2021.07.17.452787

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