A virtual screening and molecular dynamics approach in search of novel antibiotic chemotypes

• Tahira Noor,

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

  Affiliations Department of Biosciences, COMSATS University Islamabad (CUI), Islamabad, Pakistan, Department of Medicinal Chemistry, College of Pharmacy, The University of Florida, Gainesville, Florida, United States of America, Department of Bioinformatics, International Islamic University Islamabad (IIUI), Islamabad, Pakistan

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• Daniel C. Schultz,

  Roles Data curation, Formal analysis, Investigation, Methodology, Visualization, Writing – original draft

  Affiliation Department of Medicinal Chemistry, College of Pharmacy, The University of Florida, Gainesville, Florida, United States of America

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• Yuting Zhai,

  Roles Validation, Writing – review & editing

  Affiliations Emerging Pathogens Institute, Department of Animal Sciences, University of Florida, Gainesville, Florida, United States of America, Department of Animal Sciences, University of Florida, Gainesville, Florida, United States of America

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• Hannah E. Snoke,

  Roles Validation, Writing – review & editing

  Affiliation Department of Chemical Biology & Therapeutics, St. Jude Children’s Research Hospital, Memphis, Tennessee, United States of America

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• Suyeun Noh,

  Roles Validation, Writing – review & editing

  Affiliations Emerging Pathogens Institute, Department of Animal Sciences, University of Florida, Gainesville, Florida, United States of America, Department of Animal Sciences, University of Florida, Gainesville, Florida, United States of America

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• Gustavo Seabra,

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

  Affiliation Department of Medicinal Chemistry, College of Pharmacy, The University of Florida, Gainesville, Florida, United States of America

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• Richard E. Lee,

  Roles Validation, Writing – review & editing

  Affiliation Department of Chemical Biology & Therapeutics, St. Jude Children’s Research Hospital, Memphis, Tennessee, United States of America

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• Kwangcheol Casey Jeong,

  Roles Validation, Writing – review & editing

  Affiliations Emerging Pathogens Institute, Department of Animal Sciences, University of Florida, Gainesville, Florida, United States of America, Department of Animal Sciences, University of Florida, Gainesville, Florida, United States of America

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• Chenglong Li,

  Roles Conceptualization, Formal analysis, Investigation, Methodology, Visualization, Writing – review & editing

  Affiliation Department of Medicinal Chemistry, College of Pharmacy, The University of Florida, Gainesville, Florida, United States of America

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• Abdul Rauf Siddiqi

  Roles Conceptualization, Project administration, Writing – review & editing

  * E-mail: araufsiddiqi@comsats.edu.pk

  Affiliation Department of Biosciences, COMSATS University Islamabad (CUI), Islamabad, Pakistan

  https://orcid.org/0000-0001-9206-2484

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