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Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations

  • Willem Jespers ,

    Roles Conceptualization, Formal analysis, Investigation, Methodology, Software, Writing – original draft, Writing – review & editing

    w.jespers@lacdr.leidenuniv.nl (WJ); hugo.gutierrez@icm.uu.se (HGT)

    Affiliations Department of Cell and Molecular Biology, Uppsala University, Biomedical Center (BMC), Uppsala, Sweden, Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden, The Netherlands

  • Laura H. Heitman,

    Roles Formal analysis, Validation, Writing – review & editing

    Affiliations Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden, The Netherlands, Oncode Institute, Leiden, Leiden

  • Adriaan P. IJzerman,

    Roles Conceptualization, Formal analysis, Writing – review & editing

    Affiliation Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden, The Netherlands

  • Eddy Sotelo,

    Roles Formal analysis, Validation, Writing – review & editing

    Affiliations Centro Singular de Investigación en Química Biolóxica y Materiais Moleculares (CIQUS), Santiago de Compostela, Spain, Departamento de Química Orgánica, Facultade de Farmacia, Universidade de Santiago de Compostela, Santiago de Compostela, Spain

  • Gerard J. P. van Westen,

    Roles Writing – review & editing

    Affiliation Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden, The Netherlands

  • Johan Åqvist,

    Roles Formal analysis, Methodology, Project administration, Software, Supervision, Writing – review & editing

    Affiliation Department of Cell and Molecular Biology, Uppsala University, Biomedical Center (BMC), Uppsala, Sweden

  • Hugo Gutiérrez-de-Terán

    Roles Conceptualization, Formal analysis, Investigation, Methodology, Project administration, Resources, Software, Writing – original draft, Writing – review & editing

    w.jespers@lacdr.leidenuniv.nl (WJ); hugo.gutierrez@icm.uu.se (HGT)

    Affiliations Department of Cell and Molecular Biology, Uppsala University, Biomedical Center (BMC), Uppsala, Sweden, Science for Life Laboratories, BMC, Uppsala, Sweden

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