Resolution of physics and deep learning-based protein engineering filters: A case study with a lipase for industrial substrate hydrolysis

• Spencer Gardiner,

  Roles Formal analysis, Investigation, Software, Validation, Visualization, Writing – original draft, Writing – review & editing

  Affiliation Department of Physics and Astronomy, Brigham Young University, Provo, Utah, United States of America

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• Peter Dollinger,

  Roles Investigation, Writing – review & editing

  Affiliation Institute of Molecular Enzyme Technology, Heinrich Heine University Düsseldorf, Jülich, Germany

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• Filip Kovacic,

  Roles Formal analysis, Investigation, Project administration, Supervision, Validation, Writing – review & editing

  Affiliations Institute of Molecular Enzyme Technology, Heinrich Heine University Düsseldorf, Jülich, Germany, Department of Surgery, Massachusetts General Hospital, and Harvard Medical School, Boston, United States of America

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• Jörg Pietruszka,

  Roles Investigation, Resources, Writing – review & editing

  Affiliations Institute of Bio- and Geosciences, Biotechnology (IBG-1), Forschungszentrum Jülich, Jülich, Germany, Institute of Bioorganic Chemistry, Heinrich Heine University Düsseldorf Located at Forschungszentrum Jülich, Jülich, Germany

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• Daniel H. Ess,

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

  Affiliation Department of Chemistry and Biochemistry, Brigham Young University, Provo, Utah, United States of America

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• Karl-Erich Jaeger,

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

  Affiliations Institute of Molecular Enzyme Technology, Heinrich Heine University Düsseldorf, Jülich, Germany, Institute of Bio- and Geosciences IBG-1: Biotechnology, Forschungszentrum Jülich GmbH, Jülich, Germany

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• Gunnar F. Schröder,

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

  Affiliations Institute of Complex Systems, Structural Biochemistry (ICS-6), Forschungszentrum Jülich, Jülich, Germany, Physics Department, Heinrich-Heine-Universität Düsseldorf, Düsseldorf, Germany

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• Dennis Della Corte

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

  * E-mail: dennis.dellacorte@byu.edu

  Affiliation Department of Physics and Astronomy, Brigham Young University, Provo, Utah, United States of America

  https://orcid.org/0000-0002-8884-9724

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