Molecular dynamics simulations reveal the selectivity mechanism of structurally similar agonists to TLR7 and TLR8

• Xiaoyu Wang,

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

  Affiliation Computational Chemistry Department, Shanghai ChemPartner Co., Ltd., Shanghai, China

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• Yu Chen,

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

  Affiliation Computational Chemistry Department, Shanghai ChemPartner Co., Ltd., Shanghai, China

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• Steven Zhang,

  Roles Conceptualization, Writing – review & editing

  Affiliation Chemistry Department, Shanghai ChemPartner Co., Ltd., Shanghai, China

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• Jinxia Nancy Deng

  Roles Conceptualization, Formal analysis, Funding acquisition, Investigation, Project administration, Resources, Supervision, Writing – review & editing

  * E-mail: ndeng@chempartner.us

  Affiliation Computational Chemistry Department, ChemPartner, South San Francisco, CA, United States of America

  https://orcid.org/0000-0002-3362-4595

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