Novel, provable algorithms for efficient ensemble-based computational protein design and their application to the redesign of the c-Raf-RBD:KRas protein-protein interface

• Anna U. Lowegard ,

  Contributed equally to this work with: Anna U. Lowegard, Marcel S. Frenkel

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

  Affiliations Program in Computational Biology and Bioinformatics, Duke University Medical Center, Durham, North Carolina, United States of America, Department of Computer Science, Duke University, Durham, North Carolina, United States of America

  http://orcid.org/0000-0002-1259-2790

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• Marcel S. Frenkel ,

  Contributed equally to this work with: Anna U. Lowegard, Marcel S. Frenkel

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

  Affiliation Department of Biochemistry, Duke University Medical Center, Durham, North Carolina, United States of America

  http://orcid.org/0000-0002-5638-7692

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• Graham T. Holt,

  Roles Conceptualization, Methodology, Software, Writing – review & editing

  Affiliations Program in Computational Biology and Bioinformatics, Duke University Medical Center, Durham, North Carolina, United States of America, Department of Computer Science, Duke University, Durham, North Carolina, United States of America

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• Jonathan D. Jou,

  Roles Conceptualization, Methodology, Software, Writing – review & editing

  Affiliation Department of Computer Science, Duke University, Durham, North Carolina, United States of America

  http://orcid.org/0000-0001-7172-9032

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• Adegoke A. Ojewole,

  Roles Conceptualization, Methodology, Software

  Affiliations Program in Computational Biology and Bioinformatics, Duke University Medical Center, Durham, North Carolina, United States of America, Department of Computer Science, Duke University, Durham, North Carolina, United States of America

  http://orcid.org/0000-0003-2661-4388

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• Bruce R. Donald

  Roles Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Supervision, Validation, Visualization, Writing – original draft, Writing – review & editing

  * E-mail: brd+pcb19@cs.duke.edu

  Affiliations Department of Computer Science, Duke University, Durham, North Carolina, United States of America, Department of Biochemistry, Duke University Medical Center, Durham, North Carolina, United States of America

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