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_5
Snippet: Surprisingly, despite their high similarity, the binding cavities of SARS-CoV and SARS-CoV-2 Mpros show significantly different MAV. Both proteins reduce their MAV upon inhibitor binding by approximately 20%, but the maximal volume of SARS-CoV is over 50% larger than those of SARS-CoV-2 (.....
Document: Surprisingly, despite their high similarity, the binding cavities of SARS-CoV and SARS-CoV-2 Mpros show significantly different MAV. Both proteins reduce their MAV upon inhibitor binding by approximately 20%, but the maximal volume of SARS-CoV is over 50% larger than those of SARS-CoV-2 (
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