Mechanistic insights into ligand dissociation from the SARS-CoV-2 spike glycoprotein

Timothy Hasse; Esra Mantei; Rezvan Shahoei; Shristi Pawnikar; Jinan Wang; Yinglong Miao; Yu-ming M. Huang

doi:10.1371/journal.pcbi.1011955

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Open Access

Peer-reviewed

Research Article

Mechanistic insights into ligand dissociation from the SARS-CoV-2 spike glycoprotein

Timothy Hasse,

Roles Data curation, Formal analysis, Visualization, Writing – original draft, Writing – review & editing

Affiliation Department of Physics and Astronomy, Wayne State University, Detroit, Michigan, United States of America

https://orcid.org/0000-0002-1524-2489

⨯
Esra Mantei,

Roles Data curation

Affiliation Department of Physics and Astronomy, Wayne State University, Detroit, Michigan, United States of America
⨯
Rezvan Shahoei,

Roles Data curation

Affiliation Department of Physics and Astronomy, Wayne State University, Detroit, Michigan, United States of America
⨯
Shristi Pawnikar,

Roles Data curation

Affiliations Department of Molecular Biosciences, University of Kansas, Lawrence, Kansas, United States of America, Center for Computational Biology, University of Kansas, Lawrence, Kansas, United States of America
⨯
Jinan Wang,

Roles Conceptualization, Formal analysis

Current address: Department of Pharmacology and Computational Medicine Program, The University of North Carolina at Chapel Hill, North Carolina, United States of America

Affiliations Department of Molecular Biosciences, University of Kansas, Lawrence, Kansas, United States of America, Center for Computational Biology, University of Kansas, Lawrence, Kansas, United States of America
⨯
Yinglong Miao,

Roles Conceptualization, Formal analysis, Supervision

Current address: Department of Pharmacology and Computational Medicine Program, The University of North Carolina at Chapel Hill, North Carolina, United States of America

Affiliations Department of Molecular Biosciences, University of Kansas, Lawrence, Kansas, United States of America, Center for Computational Biology, University of Kansas, Lawrence, Kansas, United States of America
⨯
Yu-ming M. Huang

Roles Conceptualization, Formal analysis, Funding acquisition, Project administration, Supervision, Writing – review & editing

* E-mail: ymhuang@wayne.edu

Affiliation Department of Physics and Astronomy, Wayne State University, Detroit, Michigan, United States of America

https://orcid.org/0000-0003-3257-6170

⨯

Mechanistic insights into ligand dissociation from the SARS-CoV-2 spike glycoprotein

Timothy Hasse,
Esra Mantei,
Rezvan Shahoei,
Shristi Pawnikar,
Jinan Wang,
Yinglong Miao,
Yu-ming M. Huang

Published: March 7, 2024
https://doi.org/10.1371/journal.pcbi.1011955

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Biochemical simulations
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