Molecular dynamics and in silico mutagenesis on the reversible inhibitor-bound SARS-CoV-2 main protease complexes reveal the role of lateral pocket in enhancing the ligand affinity.
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| Title: | Molecular dynamics and in silico mutagenesis on the reversible inhibitor-bound SARS-CoV-2 main protease complexes reveal the role of lateral pocket in enhancing the ligand affinity. |
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| Authors: | Weng, Ying Li1, Naik, Shiv Rakesh1, Dingelstad, Nadia1, Lugo, Miguel R.1,2, Kalyaanamoorthy, Subha2, Ganesan, Aravindhan1 aravindhan.ganesan@uwaterloo.ca |
| Source: | Scientific Reports. 4/1/2021, Vol. 11 Issue 1, p1-22. 22p. |
| Database: | Academic Search Ultimate |
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| ISSN: | 20452322 |
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| DOI: | 10.1038/s41598-021-86471-0 |
