Selected article for: "Supplementary Table s1 and Table s1"
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_14
    Snippet: In the interest of examining the energetical effect of the 12 amino acid replacement in the SARS-CoV-2 Mpro structure, we calculated their energetic contributions to the protein's stability using FoldX [34] . As expected, the differences in total energies of the SARS-CoV Mpro and variants with introduced mutation from SARS-CoV-2 Mpro residue did not represent a significant energy change (Supplementary Table S1 ). The biggest energy reduction was .....
    Document: In the interest of examining the energetical effect of the 12 amino acid replacement in the SARS-CoV-2 Mpro structure, we calculated their energetic contributions to the protein's stability using FoldX [34] . As expected, the differences in total energies of the SARS-CoV Mpro and variants with introduced mutation from SARS-CoV-2 Mpro residue did not represent a significant energy change (Supplementary Table S1 ). The biggest energy reduction was found for mutation H134F (-0.85 kcal/mol) and mutations R88K, S94A, T285A, I286L only slightly reduced the total energy (Supplementary Table S1) .

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