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Open Access

Peer-reviewed

Research Article

Unraveling the unbinding pathways of SARS-CoV-2 Papain-like proteinase known inhibitors by Supervised Molecular Dynamics simulation

Farzin Sohraby ,

Contributed equally to this work with: Farzin Sohraby, Hassan Aryapour

Roles Investigation, Software, Validation, Visualization, Writing – original draft, Writing – review & editing

Affiliation Department of Biology, Faculty of Science, Golestan University, Gorgan, Iran
⨯
Hassan Aryapour

Contributed equally to this work with: Farzin Sohraby, Hassan Aryapour

Roles Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Supervision, Validation, Writing – review & editing

* E-mail: hassan.aryapour@gmail.com

Affiliation Department of Biology, Faculty of Science, Golestan University, Gorgan, Iran

https://orcid.org/0000-0002-3745-5565

⨯

Unraveling the unbinding pathways of SARS-CoV-2 Papain-like proteinase known inhibitors by Supervised Molecular Dynamics simulation

Farzin Sohraby,
Hassan Aryapour

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Published: May 19, 2021
https://doi.org/10.1371/journal.pone.0251910

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Hydrogen bonding
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Protein interactions
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Free energy
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SARS CoV 2
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Crystal structure
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Enzyme structure
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Enzyme inhibitors
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