Benchmarking free energy calculations: Analysis of single and double mutations across two simulation software platforms for two protein systems

• Shivani Gupta,

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

  Affiliation Department of Chemistry, Temple University, Philadelphia, Pennsylvania, United States of America

  https://orcid.org/0000-0001-5212-1996

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• Qinfang Sun ,

  Roles Conceptualization, Formal analysis, Investigation, Methodology, Resources, Software, Supervision, Validation, Visualization, Writing – review & editing

  * E-mail: qinfang.sun@temple.edu (QS); ronlevy@temple.edu (RML)

  Affiliations Center for Biophysics and Computational Biology, Temple University, Philadelphia, Pennsylvania, United States of America, Department of Chemistry, Temple University, Philadelphia, Pennsylvania, United States of America

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• Ronald M. Levy

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

  * E-mail: qinfang.sun@temple.edu (QS); ronlevy@temple.edu (RML)

  Affiliations Center for Biophysics and Computational Biology, Temple University, Philadelphia, Pennsylvania, United States of America, Department of Chemistry, Temple University, Philadelphia, Pennsylvania, United States of America

  https://orcid.org/0000-0001-8696-5177

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