Deciphering the Shared and Specific Drug Resistance Mechanisms of Anaplastic Lymphoma Kinase via Binding Free Energy Computation
Yu, Yang, Wang, Zhe, Wang, Lingling, Wang, Qinghua, Tang, Rongfan, Xiang, Sutong, Deng, Qirui, Hou, Tingjun, Sun, Huiyong
Published in Research (Washington) (2023)
Published in Research (Washington) (2023)
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Journal Article
Characterizing the stabilization effects of stabilizers in protein–protein systems with end-point binding free energy calculations
Tang, Rongfan, Chen, Pengcheng, Wang, Zhe, Wang, Lingling, Hao, Haiping, Hou, Tingjun, Sun, Huiyong
Published in Briefings in bioinformatics (13.05.2022)
Published in Briefings in bioinformatics (13.05.2022)
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Journal Article
Characterizing the Cooperative Effect of PROTAC Systems with End-Point Binding Free Energy Calculation
Xu, Kexin, Wang, Zhe, Xiang, Sutong, Tang, Rongfan, Deng, Qirui, Ge, Jingxuan, Jiang, Zhiliang, Yang, Kaimo, Hou, Tingjun, Sun, Huiyong
Published in Journal of chemical information and modeling (03.10.2024)
Published in Journal of chemical information and modeling (03.10.2024)
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Journal Article
Exhaustively Exploring the Prevalent Interaction Pathways of Ligands Targeting the Ligand-Binding Pocket of Farnesoid X Receptor via Combined Enhanced Sampling
Xiang, Sutong, Wang, Zhe, Tang, Rongfan, Wang, Lingling, Wang, Qinghua, Yu, Yang, Deng, Qirui, Hou, Tingjun, Hao, Haiping, Sun, Huiyong
Published in Journal of chemical information and modeling (11.12.2023)
Published in Journal of chemical information and modeling (11.12.2023)
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Journal Article
Determination of Molecule Category of Ligands Targeting the Ligand-Binding Pocket of Nuclear Receptors with Structural Elucidation and Machine Learning
Wang, Qinghua, Wang, Zhe, Tian, Sheng, Wang, Lingling, Tang, Rongfan, Yu, Yang, Ge, Jingxuan, Hou, Tingjun, Hao, Haiping, Sun, Huiyong
Published in Journal of chemical information and modeling (12.09.2022)
Published in Journal of chemical information and modeling (12.09.2022)
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Journal Article
Uncovering the Kinetic Characteristics and Degradation Preference of PROTAC Systems with Advanced Theoretical Analyses
Tang, Rongfan, Wang, Zhe, Xiang, Sutong, Wang, Lingling, Yu, Yang, Wang, Qinghua, Deng, Qirui, Hou, Tingjun, Sun, Huiyong
Published in JACS Au (26.06.2023)
Published in JACS Au (26.06.2023)
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Discriminating functional and non-functional nuclear-receptor ligands with a conformational selection-inspired machine learning algorithm
Wang, Qinghua, Wang, Zhe, Deng, Qirui, Xiang, Sutong, Tang, Rongfan, Yu, Yang, Hou, Tingjun, Hao, Haiping, Sun, Huiyong
Published in Cell reports physical science (19.07.2023)
Published in Cell reports physical science (19.07.2023)
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