Predicting residue ionization of OmpF channel using Constant pH Molecular Dynamics as benchmark

• Ernesto Tavares-Neto,

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

  Affiliation Laboratory of Molecular Biophysics, Department of Physics, Universitat Jaume I, Castellon, Spain

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• Marcel Aguilella-Arzo,

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

  Affiliation Laboratory of Molecular Biophysics, Department of Physics, Universitat Jaume I, Castellon, Spain

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• Vicente M. Aguilella

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

  * E-mail: aguilell@uji.es

  Affiliation Laboratory of Molecular Biophysics, Department of Physics, Universitat Jaume I, Castellon, Spain

  https://orcid.org/0000-0002-2420-2649

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