PlaceWaters: Real-time, explicit interface water sampling during Rosetta ligand docking

• Shannon T. Smith ,

  Contributed equally to this work with: Shannon T. Smith, Laura Shub

  Roles Conceptualization, Data curation, Formal analysis, Investigation, Writing – original draft

  Affiliations Chemical and Physical Biology Program, Vanderbilt University, Nashville, Tennessee, United States of America, Center for Structural Biology, Vanderbilt University, Nashville, Tennessee, United States of America

  https://orcid.org/0000-0002-1225-8928

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• Laura Shub ,

  Contributed equally to this work with: Shannon T. Smith, Laura Shub

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

  Affiliations Biomedical Informatics Program, University of California San Francisco, San Francisco, California, United States of America, Institute for Neurodegenerative Diseases, University of California San Francisco, San Francisco, California, United States of America

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• Jens Meiler

  Roles Conceptualization, Supervision, Writing – review & editing

  * E-mail: jens@meilerlab.org

  Affiliations Center for Structural Biology, Vanderbilt University, Nashville, Tennessee, United States of America, Departments of Chemistry, Pharmacology, and Biomedical Informatics, Center for Structural Biology and Institute of Chemical Biology, Nashville, Tennessee, United States of America, Institute for Drug Discovery, Leipzig University Medical School, SAC, Leipzig, Germany

  https://orcid.org/0000-0001-8945-193X

  ⨯