AlphaFold-SFA: Accelerated sampling of cryptic pocket opening, protein-ligand binding and allostery by AlphaFold, slow feature analysis and metadynamics

• Shray Vats,

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

  Affiliation Department of Computer Science, University of Texas at Austin, Austin, TX, United States of America

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• Raitis Bobrovs,

  Roles Data curation, Formal analysis, Resources

  Affiliation Latvian Institute of Organic Synthesis, Riga, Latvia

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• Pär Söderhjelm,

  Roles Data curation, Resources

  Affiliation Division of Biophysical Chemistry, Chemical Center, Lund University, Lund, Sweden

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• Soumendranath Bhakat

  Roles Conceptualization, Data curation, Supervision, Writing – original draft, Writing – review & editing

  * E-mail: sbhakat@allotec.bio, bhakatsoumendranath@gmail.com

  Affiliation AlloTec, St. Louis, MO, United States of America

  https://orcid.org/0000-0002-1184-9259

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