Molecular basis for the increased affinity of an RNA recognition motif with re-engineered specificity: A molecular dynamics and enhanced sampling simulations study

• Anna Bochicchio ,

  Contributed equally to this work with: Anna Bochicchio, Miroslav Krepl

  Roles Conceptualization, Data curation, Investigation, Methodology, Validation, Writing – original draft, Writing – review & editing

  Current address: Computational Biology, Department of Biology, Friedrich-Alexander University Erlangen-Nürnberg, Erlangen, Germany

  Affiliation Computational Biomedicine, Institute for Advanced Simulation IAS-5 and Institute of Neuroscience and Medicine INM-9, Forschungszentrum Jülich, Jülich, Germany

  http://orcid.org/0000-0002-4169-8332

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• Miroslav Krepl ,

  Contributed equally to this work with: Anna Bochicchio, Miroslav Krepl

  Roles Conceptualization, Data curation, Investigation, Methodology, Validation, Writing – original draft, Writing – review & editing

  * E-mail: krepl@ibp.cz (MK); p.carloni@fz-juelich.de (PC)

  Affiliation Institute of Biophysics of the Czech Academy of Sciences, Brno, Czech Republic

  http://orcid.org/0000-0002-9833-4281

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• Fan Yang,

  Roles Data curation, Investigation, Writing – review & editing

  Current address: School of Life Science and Technology, Harbin University of Technology, Nan Gang District, Harbin, China

  Affiliation Department of Chemistry, University of Washington, Seattle, Washington, United States of America

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• Gabriele Varani,

  Roles Conceptualization, Funding acquisition, Investigation, Project administration, Resources, Supervision, Validation, Writing – original draft, Writing – review & editing

  Affiliation Department of Chemistry, University of Washington, Seattle, Washington, United States of America

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• Jiri Sponer,

  Roles Conceptualization, Funding acquisition, Investigation, Methodology, Project administration, Resources, Supervision, Validation, Writing – original draft, Writing – review & editing

  Affiliations Institute of Biophysics of the Czech Academy of Sciences, Brno, Czech Republic, Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Faculty of Science, Palacky University Olomouc, Olomouc, Czech Republic

  http://orcid.org/0000-0001-6558-6186

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• Paolo Carloni

  Roles Conceptualization, Funding acquisition, Investigation, Methodology, Project administration, Resources, Supervision, Validation, Writing – original draft, Writing – review & editing

  * E-mail: krepl@ibp.cz (MK); p.carloni@fz-juelich.de (PC)

  Affiliations Computational Biomedicine, Institute for Advanced Simulation IAS-5 and Institute of Neuroscience and Medicine INM-9, Forschungszentrum Jülich, Jülich, Germany, JARA-HPC, Jülich Supercomputing Centre, Forschungszentrum Jülich GmbH, Jülich, Germany

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