Using interactive Jupyter Notebooks and BioConda for FAIR and reproducible biomolecular simulation workflows

• Genís Bayarri,

  Roles Methodology, Software, Validation, Writing – review & editing

  Affiliation Institute for Research in Biomedicine (IRB Barcelona), the Barcelona Institute of Science and Technology, Barcelona, Spain

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• Pau Andrio,

  Roles Software, Validation

  Affiliation Barcelona Supercomputing Center (BSC), Barcelona, Spain

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• Josep Lluís Gelpí,

  Roles Conceptualization, Methodology

  Affiliations Barcelona Supercomputing Center (BSC), Barcelona, Spain, Department of Biochemistry and Biomedicine, University of Barcelona, Barcelona, Spain

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• Adam Hospital ,

  Roles Conceptualization, Methodology, Software, Supervision, Validation, Writing – original draft, Writing – review & editing

  * E-mail: adam.hospital@irbbarcelona.org (AH); modesto.orozco@irbbarcelona.org (MO)

  Affiliation Institute for Research in Biomedicine (IRB Barcelona), the Barcelona Institute of Science and Technology, Barcelona, Spain

  https://orcid.org/0000-0002-8291-8071

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• Modesto Orozco

  Roles Funding acquisition, Supervision

  * E-mail: adam.hospital@irbbarcelona.org (AH); modesto.orozco@irbbarcelona.org (MO)

  Affiliations Institute for Research in Biomedicine (IRB Barcelona), the Barcelona Institute of Science and Technology, Barcelona, Spain, Department of Biochemistry and Biomedicine, University of Barcelona, Barcelona, Spain

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