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Updated: Nov 7, 2025

Analysis of Group IV Viral SSHHPS Using In Vitro and In Silico Methods
Published on: December 21, 2019
Influence of charge configuration on substrate binding to SARS-CoV-2 main protease
1Departamento de Química Física y Analítica, Universidad de Oviedo, Avda, Julián Clavería 8, Oviedo 33006, Spain. diazfnatalia@uniovi.es.
Abstract:
While the state-of-the-art computational simulations support the neutral state for the catalytic dyad of the SARS-CoV-2 main protease, the recently-reported neutron structure exhibits a zwitterionic form. To better compare the structural and dynamical features of the two charge configurations, we perform a Molecular Dynamics study of the dimeric enzyme in complex with a peptide substrate. The simulations show that the enzyme charge configuration from the neutron structure is not compatible with a catalytically-competent binding mode for peptide substrates.
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