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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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Moulay Ahfid El Alaouy, Marwa Alaqarbeh, Mohamed Ouabane, Hanane Zaki, Mohamed ElBouhi, Hassan Badaoui, Youness Moukhliss, Abdelouahid Sbai, Hamid Maghat, Tahar Lakhlifi & Mohammed Bouachrine. (2023) Computational Prediction of 3,5-Diaryl-1H-Pyrazole and spiropyrazolines derivatives as potential acetylcholinesterase inhibitors for alzheimer disease treatment by 3D-QSAR, molecular docking, molecular dynamics simulation, and ADME-Tox. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-14.
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Le Fu, Linan Zhao, Meichen Liang, Kun Ran, Jing Fu, Haoyu Qiu, Fei Li & Mao Shu. (2023) Identification of potential CAMKK2 inhibitors based on virtual screening and molecular dynamics simulation. Molecular Simulation 49:1, pages 27-35.
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Articles from other publishers (3)
Linan Zhao, Le Fu, Guangping Li, Yongxin Yu, Juan Wang, Haoran Liang, Mao Shu, Zhihua Lin & Yuanqiang Wang. (2022) Three-dimensional quantitative structural-activity relationship and molecular dynamics study of multivariate substituted 4-oxyquinazoline HDAC6 inhibitors. Molecular Diversity 27:3, pages 1123-1140.
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Mingsong Shi, Tao Chen, Siping Wei, Chenyu Zhao, Xinyu Zhang, Xinghui Li, Xinyi Tang, Yan Liu, Zhuang Yang & Lijuan Chen. (2022) Molecular Docking, Molecular Dynamics Simulations, and Free Energy Calculation Insights into the Binding Mechanism between VS-4718 and Focal Adhesion Kinase. ACS Omega 7:36, pages 32442-32456.
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Mustapha Abdullahi, Adamu Uzairu, Gideon Adamu Shallangwa, Paul Andrew Mamza & Muhammad Tukur Ibrahim. (2022) Computational modelling studies of some 1,3-thiazine derivatives as anti-influenza inhibitors targeting H1N1 neuraminidase via 2D-QSAR, 3D-QSAR, molecular docking, and ADMET predictions. Beni-Suef University Journal of Basic and Applied Sciences 11:1.
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