Covalent docking and molecular dynamics simulations reveal the specificity-shifting mutations Ala237Arg and Ala237Lys in TEM beta-lactamase

• Gabriel Monteiro da Silva ,

  Roles Conceptualization, Formal analysis, Investigation, Methodology, Writing – original draft

  * E-mail: gabrielmds@brown.edu

  Affiliation Department of Molecular and Cell Biology, Brown University, Providence, Rhode Island, United States of America

  https://orcid.org/0000-0002-9665-7597

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• Jordan Yang,

  Roles Investigation, Writing – review & editing

  Affiliation Department of Chemistry, Brown University, Providence, Rhode Island, United States of America

  https://orcid.org/0000-0001-8679-4347

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• Bunlong Leang,

  Roles Investigation, Writing – review & editing

  Affiliation Department of Health and Human Biology, Brown University, Providence, Rhode Island, United States of America

  https://orcid.org/0000-0001-6990-6888

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• Jessie Huang,

  Roles Investigation

  Affiliation Department of Chemistry, Wellesley College, Wellesley, Massachusetts, United States of America

  https://orcid.org/0000-0003-2927-5203

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• Daniel M. Weinreich,

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

  Affiliation Department of Ecology and Evolutionary Biology, Brown University, Providence, Rhode Island, United States of America

  https://orcid.org/0000-0003-1424-7541

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• Brenda M. Rubenstein

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

  Affiliation Department of Chemistry, Brown University, Providence, Rhode Island, United States of America

  https://orcid.org/0000-0003-1643-0358

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