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Journal of Biomolecular Structure and Dynamics Volume 34, 2016 - Issue 11
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Research Articles

Exploring the interaction between human focal adhesion kinase and inhibitors: a molecular dynamic simulation and free energy calculations

Jiu-Yu ZhanState Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun130023, P.R. ChinaView further author information
,
Ji-Long ZhangState Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun130023, P.R. ChinaView further author information
,
Yan WangState Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun130023, P.R. ChinaView further author information
,
Ye LiChangchun Institute of Biological Products Co. Ltd, Changchun130012, P.R. ChinaView further author information
,
Hong-Xing ZhangState Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun130023, P.R. ChinaView further author information
&
Qing-Chuan ZhengState Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun130023, P.R. China;Key Laboratory for Molecular Enzymology and Engineering of the Ministry of Education, Jilin University, Changchun130023, P.R. ChinaCorrespondence[email protected]
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Pages 2351-2366 | Received 03 Jul 2015, Accepted 29 Oct 2015, Published online: 04 Mar 2016

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Chuan Guo, Qinxuan Li, Jiujia Xiao, Feng Ma, Xun Xia & Mingsong Shi. (2023) Identification of defactinib derivatives targeting focal adhesion kinase using ensemble docking, molecular dynamics simulations and binding free energy calculations. Journal of Biomolecular Structure and Dynamics 41:18, pages 8654-8670.
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Nongyao Nonpanya, Kittipong Sanookpan, Nicharat Sriratanasak, Chanida Vinayanuwattikun, Duangdao Wichadakul, Boonchoo Sritularak & Pithi Chanvorachote. (2021) Artocarpin Targets Focal Adhesion Kinase-Dependent Epithelial to Mesenchymal Transition and Suppresses Migratory-Associated Integrins in Lung Cancer Cells. Pharmaceutics 13:4, pages 554.
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Lucia M Balsa, Patricia Quispe, Enrique J Baran, Martin J Lavecchia & Ignacio E León. (2020) In silico and in vitro analysis of FAK/MMP signaling axis inhibition by VO-clioquinol in 2D and 3D human osteosarcoma cancer cells . Metallomics 12:12, pages 1931-1940.
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Yicheng Qian, Ming Guo, Chun Li, Kedong Bi & Yunfei Chen. (2019) New Insight on the Interface between Polythiophene and Semiconductors via Molecular Dynamics Simulations. ACS Applied Materials & Interfaces 11:33, pages 30470-30476.
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Hengameh Shams, Mohammad Soheilypour, Mohaddeseh Peyro, Ruhollah Moussavi-Baygi & Mohammad R. K. Mofrad. (2017) Looking “Under the Hood” of Cellular Mechanotransduction with Computational Tools: A Systems Biomechanics Approach across Multiple Scales. ACS Biomaterials Science & Engineering 3:11, pages 2712-2726.
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Chien-Cheng Lee, Yu-Chung Chuang, Yu-Lin Liu & Chia-Ning Yang. (2017) A molecular dynamics simulation study for variant drug responses due to FMS-like tyrosine kinase 3 G697R mutation. RSC Advances 7:47, pages 29871-29881.
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