Markov state modelling reveals heterogeneous drug-inhibition mechanism of Calmodulin

Annie M. Westerlund; Akshay Sridhar; Leo Dahl; Alma Andersson; Anna-Yaroslava Bodnar; Lucie Delemotte

doi:10.1371/journal.pcbi.1010583

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Open Access

Peer-reviewed

Research Article

Markov state modelling reveals heterogeneous drug-inhibition mechanism of Calmodulin

Annie M. Westerlund ,

Contributed equally to this work with: Annie M. Westerlund, Akshay Sridhar

Roles Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Project administration, Supervision, Validation, Visualization, Writing – original draft, Writing – review & editing

Affiliation Department of Applied Physics, Science for Life Laboratory, KTH Royal Institute of Technology, Solna, Sweden
⨯
Akshay Sridhar ,

Contributed equally to this work with: Annie M. Westerlund, Akshay Sridhar

Roles Conceptualization, Data curation, Investigation, Methodology, Project administration, Software, Validation, Visualization, Writing – original draft, Writing – review & editing

Affiliation Department of Applied Physics, Science for Life Laboratory, KTH Royal Institute of Technology, Solna, Sweden
⨯
Leo Dahl,

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

Affiliation Department of Applied Physics, Science for Life Laboratory, KTH Royal Institute of Technology, Solna, Sweden
⨯
Alma Andersson,

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

Affiliations Department of Applied Physics, Science for Life Laboratory, KTH Royal Institute of Technology, Solna, Sweden, Division of Gene Technology, Science for Life Laboratory, KTH Royal Institute of Technology, Stockholm, Sweden
⨯
Anna-Yaroslava Bodnar,

Roles Data curation, Formal analysis, Investigation, Validation, Visualization, Writing – review & editing

Affiliation Department of Applied Physics, Science for Life Laboratory, KTH Royal Institute of Technology, Solna, Sweden
⨯
Lucie Delemotte

Roles Conceptualization, Funding acquisition, Investigation, Project administration, Resources, Supervision, Validation, Writing – review & editing

* E-mail: lucied@kth.se

Affiliation Department of Applied Physics, Science for Life Laboratory, KTH Royal Institute of Technology, Solna, Sweden

https://orcid.org/0000-0002-0828-3899

⨯

Markov state modelling reveals heterogeneous drug-inhibition mechanism of Calmodulin

Annie M. Westerlund,
Akshay Sridhar,
Leo Dahl,
Alma Andersson,
Anna-Yaroslava Bodnar,
Lucie Delemotte

Published: October 7, 2022
https://doi.org/10.1371/journal.pcbi.1010583

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Biochemical simulations
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Methionine
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