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Journal of Biomolecular Structure and Dynamics Volume 37, 2019 - Issue 10
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Research Article

Molecular dynamics simulations provide insights into the origin of gleevec’s selectivity toward human tyrosine kinases

Lulu WangDepartment of Critical Care Medicine, Binzhou Medical University Hospital, Binzhou, Shandong, China; View further author information
,
Guodong ZhengDepartment of VIP clinic, Changhai Hospital, Naval Military Medical University, Shanghai, China; View further author information
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Xianxian LiuDepartment of Infectious Diseases, Binzhou Medical University Hospital, Binzhou, Shandong, China; View further author information
,
Duan NiDepartment of Pathophysiology Key Laboratory of Cell Differentiation and Apoptosis of Chinese Ministry of Education, Shanghai Jiao Tong University, School of Medicine, Shanghai, ChinaView further author information
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Xinheng HeDepartment of Pathophysiology Key Laboratory of Cell Differentiation and Apoptosis of Chinese Ministry of Education, Shanghai Jiao Tong University, School of Medicine, Shanghai, ChinaView further author information
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Jinying ChengDepartment of Infectious Diseases, Binzhou Medical University Hospital, Binzhou, Shandong, China; Correspondence[email protected] [email protected]
View further author information
&
Shaoyong LuDepartment of Pathophysiology Key Laboratory of Cell Differentiation and Apoptosis of Chinese Ministry of Education, Shanghai Jiao Tong University, School of Medicine, Shanghai, ChinaCorrespondence[email protected] [email protected]
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Pages 2733-2744 | Received 20 Mar 2018, Accepted 15 May 2018, Published online: 01 Nov 2018

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Washington A. Pereira, Érica C. M. Nascimento & João B. L. Martins. (2022) Electronic and structural study of T315I mutated form in DFG-out conformation of BCR-ABL inhibitors. Journal of Biomolecular Structure and Dynamics 40:20, pages 9774-9788.
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Gatta K. R. S. Naresh & Lalitha Guruprasad. (2021) Enhanced metastable state models of TAM kinase binding to cabozantinib explains the dynamic nature of receptor tyrosine kinases. Journal of Biomolecular Structure and Dynamics 39:4, pages 1213-1235.
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L.F. Wang, Y. Wang, Z.Y. Yang, J. Zhao, H.B. Sun & S.L. Wu. (2020) Revealing binding selectivity of inhibitors toward bromodomain-containing proteins 2 and 4 using multiple short molecular dynamics simulations and free energy analyses. SAR and QSAR in Environmental Research 31:5, pages 373-398.
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Linkai Mou, Wenwen Dou, Gang Meng, Ke Sun & Xiangyu Chen. (2020) The structural basis of the autoinhibition mechanism of glycogen synthase kinase 3β (GSK3β): molecular modeling and molecular dynamics simulation studies. Journal of Biomolecular Structure and Dynamics 38:6, pages 1741-1750.
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Rui-Rui Wang, Wen-Shan Liu, Liang Zhou, Ying Ma & Run-Ling Wang. (2020) Probing the acting mode and advantages of RMC-4550 as an Src-homology 2 domain-containing protein tyrosine phosphatase (SHP2) inhibitor at molecular level through molecular docking and molecular dynamics. Journal of Biomolecular Structure and Dynamics 38:5, pages 1525-1538.
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Hao Zhang, Xinheng He, Duan Ni, Linkai Mou, Xiangyu Chen & Shaoyong Lu. (2020) How does the novel T315L mutation of breakpoint cluster region-abelson (BCR-ABL) kinase confer resistance to ponatinib: a comparative molecular dynamics simulation study. Journal of Biomolecular Structure and Dynamics 38:1, pages 89-100.
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Articles from other publishers (9)

Huizhen Ge, Chunchao Tang, Yiting Pan & Xiaojun Yao. (2023) Theoretical Studies on Selectivity of HPK1/JAK1 Inhibitors by Molecular Dynamics Simulations and Free Energy Calculations. International Journal of Molecular Sciences 24:3, pages 2649.
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Abu Tayab Moin, Rajesh B. Patil, Tahani Tabassum, Yusha Araf, Md. Asad Ullah, Hafsa Jarin Snigdha, Tawfiq Alam, Safwan Araf Alvey, Bashudev Rudra, Sohana Akter Mina, Yasmin Akter, Jingbo Zhai & Chunfu Zheng. (2022) Immunoinformatics Approach to Design Novel Subunit Vaccine against the Epstein-Barr Virus. Microbiology Spectrum 10:5.
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Xuan He, Kui Du, Yuanhao Wang, Jigang Fan, Mingyu Li, Duan Ni, Shaoyong Lu, Xiaolan Bian & Yaqin Liu. (2022) Autopromotion of K-Ras4B Feedback Activation Through an SOS-Mediated Long-Range Allosteric Effect. Frontiers in Molecular Biosciences 9.
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Linkai Mou, Zilong Ma, Xiaomin Meng, Wenxing Li, Shuai Liang & Xiangyu Chen. (2020) Exploration of the selective binding mechanism of GSK3β via molecular modeling and molecular dynamics simulation studies. Medicinal Chemistry Research 29:4, pages 690-698.
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Xinyi Li, Jinyuan Dai, Duan Ni, Xinheng He, Hao Zhang, Jian Zhang, Qiang Fu, Yaqin Liu & Shaoyong Lu. (2020) Insight into the mechanism of allosteric activation of PI3Kα by oncoprotein K-Ras4B. International Journal of Biological Macromolecules 144, pages 643-655.
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Xianxian Liu, Wenchao Tian, Jinying Cheng, Dongmei Li, Tonggang Liu & Liguo Zhang. (2020) Microsecond molecular dynamics simulations reveal the allosteric regulatory mechanism of p53 R249S mutation in p53-associated liver cancer. Computational Biology and Chemistry 84, pages 107194.
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Mingfei Ji, Yelei Ding, Xiaolong Li, Ningfang Mao & Jie Chen. (2019) Computational investigation of a ternary model of SnoN-SMAD3-SMAD4 complex. Computational Biology and Chemistry 83, pages 107159.
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Jun Li, Ge’an Wu, Qiang Fu, Heng’an Ge, Shu Liu, Xiaolong Li & Biao Cheng. (2019) Exploring the influence of conserved lysine69 on the catalytic activity of the helicobacter pylori shikimate dehydrogenase: A combined QM/MM and MD simulations. Computational Biology and Chemistry 83, pages 107098.
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Yunfeng Sun, Zhongni Xia, Qinqin Zhao, Bei Zheng, Meiling Zhang & Yin Ying. (2019) Insights Into the Resistance Mechanisms of Inhibitors to FLT3 F691L Mutation via an Integrated Computational Approach. Frontiers in Pharmacology 10.
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