In silico identification of potential inhibitors of key SARS-CoV-2 3CL hydrolase (Mpro) via molecula...
In silico identification of potential inhibitors of key SARS-CoV-2 3CL hydrolase (Mpro) via molecular docking, MMGBSA predictive binding energy calculations, and molecular dynamics simulation
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United States: Public Library of Science
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English
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United States: Public Library of Science
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The incidence of 2019 novel corona virus (SARS-CoV-2) has created a medical emergency throughout the world. Various efforts have been made to develop the vaccine or effective treatments against the disease. The discovery of crystal structure of SARS-CoV-2 main protease has made the in silico identification of its inhibitors possible. Based on its c...
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Full title
In silico identification of potential inhibitors of key SARS-CoV-2 3CL hydrolase (Mpro) via molecular docking, MMGBSA predictive binding energy calculations, and molecular dynamics simulation
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TN_cdi_plos_journals_2426798758
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_plos_journals_2426798758
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ISSN
1932-6203
E-ISSN
1932-6203
DOI
10.1371/journal.pone.0235030
