Reconstruction of the unbinding pathways of noncovalent SARS-CoV and SARS-CoV-2 3CLpro inhibitors using unbiased molecular dynamics simulations

Fereshteh Noroozi Tiyoula; Hassan Aryapour

doi:10.1371/journal.pone.0263251

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Open Access

Peer-reviewed

Research Article

Reconstruction of the unbinding pathways of noncovalent SARS-CoV and SARS-CoV-2 3CLpro inhibitors using unbiased molecular dynamics simulations

Fereshteh Noroozi Tiyoula ,

Contributed equally to this work with: Fereshteh Noroozi Tiyoula, Hassan Aryapour

Roles Data curation, Formal analysis, Investigation, Methodology, 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: Fereshteh Noroozi Tiyoula, Hassan Aryapour

Roles Conceptualization, Investigation, Methodology, Project administration, Software, 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

⨯

Reconstruction of the unbinding pathways of noncovalent SARS-CoV and SARS-CoV-2 3CLpro inhibitors using unbiased molecular dynamics simulations

Fereshteh Noroozi Tiyoula,
Hassan Aryapour

Published: February 9, 2022
https://doi.org/10.1371/journal.pone.0263251

About the Authors

Fereshteh Noroozi Tiyoula

Contributed equally to this work with: Fereshteh Noroozi Tiyoula, Hassan Aryapour

Roles Data curation, Formal analysis, Investigation, Methodology, 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: Fereshteh Noroozi Tiyoula, Hassan Aryapour

Roles Conceptualization, Investigation, Methodology, Project administration, Software, 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

Competing Interests

The authors have declared that no competing interests exist.

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Protein interactions
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Free energy
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SARS coronavirus
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SARS CoV 2
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COVID 19
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Hydrogen
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Molecular dynamics
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Protein domains
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