Influence of Chirality of Crizotinib on Its MTH1 Protein Inhibitory Activity: Insight from Molecular Dynamics Simulations and Binding Free Energy Calculations

• Yuzhen Niu,

  Affiliation State Key Laboratory of Applied Organic Chemistry and Department of Chemistry, Lanzhou University, Lanzhou, 730000, China

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• Dabo Pan,

  Affiliation State Key Laboratory of Applied Organic Chemistry and Department of Chemistry, Lanzhou University, Lanzhou, 730000, China

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• Danfeng Shi,

  Affiliation State Key Laboratory of Applied Organic Chemistry and Department of Chemistry, Lanzhou University, Lanzhou, 730000, China

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• Qifeng Bai,

  Affiliation State Key Laboratory of Applied Organic Chemistry and Department of Chemistry, Lanzhou University, Lanzhou, 730000, China

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• Huanxiang Liu,

  Affiliations School of Pharmacy, Lanzhou University, Lanzhou, 730000, China, The Separating Scientific Institute of Lanzhou, Lanzhou, 730000, China

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• Xiaojun Yao

  * E-mail: xjyao@lzu.edu.cn

  Affiliations State Key Laboratory of Applied Organic Chemistry and Department of Chemistry, Lanzhou University, Lanzhou, 730000, China, Key Lab of Preclinical Study for New Drugs of Gansu Province, Lanzhou University, Lanzhou, 730000, China

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