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Journal of Biomolecular Structure and Dynamics Volume 40, 2022 - Issue 22
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Research Articles

Insights into small molecule inhibitor bindings to PD-L1 with residue-specific binding free energy calculation

Wei Xiaa Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, Shanghai Key Laboratory of Green Chemistry & Chemical Process, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, ChinaView further author information
,
Liping Hea Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, Shanghai Key Laboratory of Green Chemistry & Chemical Process, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, ChinaView further author information
,
Jingxiao Baoa Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, Shanghai Key Laboratory of Green Chemistry & Chemical Process, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, ChinaView further author information
,
Yifei Qia Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, Shanghai Key Laboratory of Green Chemistry & Chemical Process, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, China;b NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai, ChinaCorrespondence[email protected] [email protected]
ORCID Iconhttps://orcid.org/0000-0003-2853-7910View further author information
ORCID Icon &
John Z.H. Zhanga Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, Shanghai Key Laboratory of Green Chemistry & Chemical Process, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, China;b NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai, China;c Department of Chemistry, New York University, New York, NY, USACorrespondence[email protected] [email protected]
View further author information
Pages 12277-12285 | Received 20 Mar 2021, Accepted 12 Aug 2021, Published online: 06 Sep 2021

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