Gaussian accelerated molecular dynamics simulations facilitate prediction of the permeability of cyclic peptides

• Nicolas Frazee ,

  Contributed equally to this work with: Nicolas Frazee, Kyle R. Billlings

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

  Current address: Department of Chemistry, University of Pittsburgh, Pittsburgh, PA, United States of America

  Affiliation C. Eugene Bennett Department of Chemistry, West Virginia University, Morgantown, WV, United States of America

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• Kyle R. Billlings ,

  Contributed equally to this work with: Nicolas Frazee, Kyle R. Billlings

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

  Affiliation C. Eugene Bennett Department of Chemistry, West Virginia University, Morgantown, WV, United States of America

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• Blake Mertz

  Roles Conceptualization, Formal analysis, Methodology, Supervision, Visualization, Writing – original draft, Writing – review & editing

  * E-mail: mertz@modulus.jp

  Current address: Modulus Discovery, Cambridge, MA, United States of America

  Affiliation C. Eugene Bennett Department of Chemistry, West Virginia University, Morgantown, WV, United States of America

  https://orcid.org/0000-0002-7677-0496

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