Selected article for: "amino acid different type and different type"
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_39
    Snippet: FoldX software was used to insert substitutions into the structures of SARS-CoV and SARS-CoV-2 Mpros. To analyse the changes in the two structures, 12 single-point mutations were introduced to the SARS structure. Each of the residues in SARS-CoV Mpro was mutated to the respective SARS-CoV-2 Mpro residue, and the difference in total energies of the wild-type SARS-CoV-2 Mpro and the mutant structures were calculated. Then, to investigate further po.....
    Document: FoldX software was used to insert substitutions into the structures of SARS-CoV and SARS-CoV-2 Mpros. To analyse the changes in the two structures, 12 single-point mutations were introduced to the SARS structure. Each of the residues in SARS-CoV Mpro was mutated to the respective SARS-CoV-2 Mpro residue, and the difference in total energies of the wild-type SARS-CoV-2 Mpro and the mutant structures were calculated. Then, to investigate further possible mutations of SARS-CoV-2 Mpro, single nucleotide substitutions were introduced to the SARS-CoV-2 main protease gene. If a substitution of a single nucleotide caused translation to a different amino acid than the corresponding residue in the wild-type structure, an appropriate mutation was proposed with FoldX software.

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