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Journal of Biomolecular Structure and Dynamics Volume 36, 2018 - Issue 8
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Research Articles

Insight into the key features for ligand binding in Y1230 mutated c-Met kinase domain by molecular dynamics simulations

Libo YanState Key Laboratory of Natural Medicines, Jiangsu Key Laboratory of Drug Discovery for Metabolic Disease and Laboratory of Molecular Design and Drug Discovery, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing210009, P.R. China
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Li ZhangState Key Laboratory of Natural Medicines, Jiangsu Key Laboratory of Drug Discovery for Metabolic Disease and Laboratory of Molecular Design and Drug Discovery, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing210009, P.R. China
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Yanmin ZhangState Key Laboratory of Natural Medicines, Jiangsu Key Laboratory of Drug Discovery for Metabolic Disease and Laboratory of Molecular Design and Drug Discovery, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing210009, P.R. China
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Xin QiaoState Key Laboratory of Natural Medicines, Jiangsu Key Laboratory of Drug Discovery for Metabolic Disease and Laboratory of Molecular Design and Drug Discovery, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing210009, P.R. China
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Jing PanState Key Laboratory of Natural Medicines, Jiangsu Key Laboratory of Drug Discovery for Metabolic Disease and Laboratory of Molecular Design and Drug Discovery, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing210009, P.R. China
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Haichun LiuState Key Laboratory of Natural Medicines, Jiangsu Key Laboratory of Drug Discovery for Metabolic Disease and Laboratory of Molecular Design and Drug Discovery, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing210009, P.R. China
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Shuai LuState Key Laboratory of Natural Medicines, Jiangsu Key Laboratory of Drug Discovery for Metabolic Disease and Laboratory of Molecular Design and Drug Discovery, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing210009, P.R. China
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Bingren XiangCenter for instrument analysis, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing210009, P.R. China
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Tao LuState Key Laboratory of Natural Medicines, Jiangsu Key Laboratory of Drug Discovery for Metabolic Disease and Laboratory of Molecular Design and Drug Discovery, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing210009, P.R. ChinaCorrespondence[email protected]
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Haoliang YuanState Key Laboratory of Natural Medicines, Jiangsu Key Laboratory of Drug Discovery for Metabolic Disease and Laboratory of Molecular Design and Drug Discovery, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing210009, P.R. ChinaCorrespondence[email protected]
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Pages 2015-2031 | Received 24 Mar 2017, Accepted 31 May 2017, Published online: 20 Jun 2017

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Wenzhen Wu, Lishuai Han, Chaoxin Wang, Xiaoan Wen, Hongbin Sun & Haoliang Yuan. (2019) Structural insights into ligand binding features of dual FABP4/5 inhibitors by molecular dynamics simulations. Journal of Biomolecular Structure and Dynamics 37:18, pages 4790-4800.
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Saravanan Manjula, Magudeeswaran Sivanandam & Poomani Kumaradhas. (2019) Probing the “fingers” domain binding pocket of Hepatitis C virus NS5B RdRp and D559G resistance mutation via molecular docking, molecular dynamics simulation and binding free energy calculations. Journal of Biomolecular Structure and Dynamics 37:9, pages 2440-2456.
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Jorddy N. Cruz, José F. S. Costa, André S. Khayat, Kamil Kuca, Carlos A. L. Barros & A. M. J. C. Neto. (2019) Molecular dynamics simulation and binding free energy studies of novel leads belonging to the benzofuran class inhibitors of Mycobacterium tuberculosis Polyketide Synthase 13. Journal of Biomolecular Structure and Dynamics 37:6, pages 1616-1627.
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Kai Chen, Wenxiu Duan, Qianqian Han, Xuan Sun, Wenqian Li, Shuangyun Hu, Jiajia Wan, Jiang Wu, Yushu Ge & Dan Liu. (2019) Identification of the hot spot residues for pyridine derivative inhibitor CCT251455 and ATP substrate binding on monopolar spindle 1 (MPS1) kinase by molecular dynamic simulation. Journal of Biomolecular Structure and Dynamics 37:3, pages 611-622.
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Articles from other publishers (2)

Shengjie Liu, Xinyu Zhou, Minglei Li, Wenfeng Zhao, Shuxi Zhou, Keguang Cheng, Qinglong Xu, Caiping Chen, Xiaoan Wen, Hongbin Sun & Haoliang Yuan. (2020) Discovery of Ubiquitin-Specific Protease 7 (USP7) Inhibitors with Novel Scaffold Structures by Virtual Screening, Molecular Dynamics Simulation, and Biological Evaluation. Journal of Chemical Information and Modeling 60:6, pages 3255-3264.
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Jun Li, Qiang Fu, Yang Liang, Biao Cheng & Xiaolong Li. (2019) Microsecond molecular dynamics simulations and dynamic network analysis provide understanding of the allosteric inactivation of GSK3β induced by the L343R mutation. Journal of Molecular Modeling 25:5.
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