Metadynamics simulations reveal mechanisms of Na⁺ and Ca²⁺ transport in two open states of the channelrhodopsin chimera, C1C2

• Lindsey A. Prignano,

  Roles Investigation, Writing – original draft, Writing – review & editing

  Affiliation Department of Chemistry & Biochemistry, Worcester Polytechnic Institute, Worcester, Massachusetts, United States of America

  https://orcid.org/0000-0002-4705-5039

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• Mark J. Stevens,

  Roles Conceptualization, Writing – review & editing

  Affiliation Sandia National Laboratories, Albuquerque, New Mexico, United States of America

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• Juan M. Vanegas,

  Roles Conceptualization, Writing – review & editing

  Affiliation Department of Biochemistry & Biophysics, Oregon State University, Corvallis, Oregon, United States of America

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• Susan B. Rempe ,

  Roles Conceptualization, Supervision, Writing – review & editing

  * E-mail: rdempski@wpi.edu (RED); slrempe@sandia.gov (SBR)

  Affiliation Sandia National Laboratories, Albuquerque, New Mexico, United States of America

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• Robert E. Dempski

  Roles Conceptualization, Methodology, Project administration, Supervision, Writing – review & editing

  * E-mail: rdempski@wpi.edu (RED); slrempe@sandia.gov (SBR)

  Affiliation Department of Chemistry & Biochemistry, Worcester Polytechnic Institute, Worcester, Massachusetts, United States of America

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