From structural insight to molecule: Integrative molecular simulations identify candidate pyruvate kinase activators

• Doni Dermawan ,

  Contributed equally to this work with: Doni Dermawan, Nasser Alotaiq

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

  Affiliation Department of Applied Biotechnology, Faculty of Chemistry, Warsaw University of Technology, Warsaw, Poland

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• Nasser Alotaiq

  Contributed equally to this work with: Doni Dermawan, Nasser Alotaiq

  Roles Conceptualization, Data curation, Funding acquisition, Methodology, Project administration, Resources, Supervision, Validation, Writing – original draft, Writing – review & editing

  * E-mail: naalotaiq@imamu.edu.sa

  Affiliation Health Sciences Research Center (HSRC), Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh, Saudi Arabia

  https://orcid.org/0009-0005-8709-8710

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