Design of nanobody targeting SARS-CoV-2 spike glycoprotein using CDR-grafting assisted by molecular simulation and machine learning

• Matheus V.F. Ferraz ,

  Contributed equally to this work with: Matheus V.F. Ferraz, W. Camilla S. Adan

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

  * E-mail: matheeusferraz@gmail.com (MVFF); roberto.neto@fiocruz.br (RDL)

  Affiliations Department of virology, Aggeu Magalhães Institute, Oswaldo Cruz Foundation, Recife, Brazil, Department of fundamental chemistry, Federal University of Pernambuco, Recife, Brazil, Molecular and Cellular Modeling group, Heidelberg Institute for Theoretical Studies, Heidelberg, Germany

  https://orcid.org/0000-0002-6958-3115

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• W. Camilla S. Adan ,

  Contributed equally to this work with: Matheus V.F. Ferraz, W. Camilla S. Adan

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

  Affiliations Department of virology, Aggeu Magalhães Institute, Oswaldo Cruz Foundation, Recife, Brazil, Department of fundamental chemistry, Federal University of Pernambuco, Recife, Brazil

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• Tayná E. Lima,

  Roles Data curation, Formal analysis

  Affiliation Department of virology, Aggeu Magalhães Institute, Oswaldo Cruz Foundation, Recife, Brazil

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• Adriele J.C. Santos,

  Roles Data curation, Formal analysis

  Affiliation Department of General Biology, Federal University of Viçosa, Viçosa, Brazil

  https://orcid.org/0000-0002-0115-8948

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• Sérgio O. de Paula,

  Roles Resources, Supervision, Writing – review & editing

  Affiliation Department of General Biology, Federal University of Viçosa, Viçosa, Brazil

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• Rafael Dhalia,

  Roles Funding acquisition, Resources, Supervision, Writing – review & editing

  Affiliation Department of virology, Aggeu Magalhães Institute, Oswaldo Cruz Foundation, Recife, Brazil

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• Gabriel L. Wallau,

  Roles Funding acquisition, Resources, Supervision, Writing – review & editing

  Affiliations Department of Entomology, Aggeu Magalhães Institute, Oswaldo Cruz Foundation, Recife, Brazil, Fiocruz Genomic Network, Oswaldo Cruz Foundation, Recife, Brazil, Department of Arbovirology, Bernhard Nocht Institute for Tropical Medicine, WHO Collaborating Center for Arbovirus and Hemorrhagic Fever Reference and Research. National Reference Center for Tropical Infectious Diseases, Hamburg, Germany

  https://orcid.org/0000-0002-1419-5713

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• Rebecca C. Wade,

  Roles Funding acquisition, Resources, Supervision, Writing – review & editing

  Affiliations Molecular and Cellular Modeling group, Heidelberg Institute for Theoretical Studies, Heidelberg, Germany, Center for Molecular Biology (ZMBH), DKFZ-ZMBH Alliance, Heidelberg University, Heidelberg, Germany, Interdisciplinary Center for Scientific Computing (IWR), Heidelberg University, Heidelberg, Germany

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• Isabelle F.T. Viana,

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

  Affiliations Department of virology, Aggeu Magalhães Institute, Oswaldo Cruz Foundation, Recife, Brazil, Fiocruz Genomic Network, Oswaldo Cruz Foundation, Recife, Brazil

  https://orcid.org/0000-0003-4648-6635

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• Roberto D. Lins

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

  Affiliations Department of virology, Aggeu Magalhães Institute, Oswaldo Cruz Foundation, Recife, Brazil, Fiocruz Genomic Network, Oswaldo Cruz Foundation, Recife, Brazil

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