Author: Maria Bzówka; Karolina Mitusinska; Agata Raczynska; Aleksandra Samol; Jack Tuszynski; Artur Góra
Title: Molecular Dynamics Simulations Indicate the SARS-CoV-2 Mpro Is Not a Viable Target for Small-Molecule Inhibitors Design Document date: 2020_3_2
ID: mp3a9c9u_18
Snippet: As we have shown in previous research, tracking of water molecules in the binding cavity combined with the local distribution approach can identify catalytic water positions [36] . Indeed, despite differences in the size and dynamics of the binding cavities of SARS-CoV and SARS-CoV-2 Mpros, the main identified water was always found in a position next to the H41 residue, and this location is assumed to indicate catalytic water of Mpro replacing t.....
Document: As we have shown in previous research, tracking of water molecules in the binding cavity combined with the local distribution approach can identify catalytic water positions [36] . Indeed, despite differences in the size and dynamics of the binding cavities of SARS-CoV and SARS-CoV-2 Mpros, the main identified water was always found in a position next to the H41 residue, and this location is assumed to indicate catalytic water of Mpro replacing the missing third catalytic site amino acid [28] . That was the first quality check of our methodology that approved our approach, and has initiated further investigations.
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