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Discovery of novel modulators targeting human TRPC5: Docking-based virtual screening, molecular dynamics simulation and binding af fi nity predication 期刊论文
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2021, 卷号: 102, 页码: 107795
作者:  Liu,Bin;  Zhang,Wei;  Guo,Sheng;  Zuo,Zhili
浏览  |  Adobe PDF(4277Kb)  |  收藏  |  浏览/下载：91/11  |  提交时间：2022/04/02
hTRPC5  Homology modeling  Molecular docking  Molecular dynamics simulation  Virtual screening  INHIBITOR  CHANNELS  GROMACS  POTENT  AMBER  IDENTIFICATION  CONSTRAINTS  INTEGRATION  AMYGDALA  
Which species does the virus like most: Binding modes study between SARS-CoV-2 S protein and ACE2 receptor 期刊论文
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2021, 卷号: 105, 页码: 107893
作者:  Guo,Sheng;  Yang,Jing;  Lei,Yu;  Liu,Bin;  Zhang,Wei;  Zhang,Li;  Zuo,Zhili
浏览  |  Adobe PDF(3681Kb)  |  收藏  |  浏览/下载：86/12  |  提交时间：2022/04/02
SARS-CoV-2  COVID-19  Homology modeling  Molecular dynamics simulation  Binding free energy  CORONAVIRUS SPIKE PROTEIN  ACTIVATION  GROMACS  ENTRY  
Identification of Novel TRPC5 Inhibitors by Pharmacophore-Based and Structure-Based Approaches 期刊论文
COMPUTATIONAL BIOLOGY AND CHEMISTRY, 2020
作者:  Li, Shuxiang;  Zhang, Shuqun;  Chen, Dingyuan;  Jiang, Xuan;  Liu, Bin;  Zhang, Hongbin;  Rachakunta, Munikishore;  Zuo, Zhili
浏览  |  Adobe PDF(4261Kb)  |  收藏  |  浏览/下载：148/37  |  提交时间：2021/01/05
Computational simulation studies on the binding selectivity of Wee1 and Checkpoint kinase 1 by molecular dynamics simulation combined with free energy calculations 期刊论文
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2020
作者:  Li, Yaping;  Liu, Xingyong;  Zhang, Shuqun;  Wang, Liangliang;  Zhang, Li;  Zuo, Zhili
浏览  |  Adobe PDF(2066Kb)  |  收藏  |  浏览/下载：184/22  |  提交时间：2021/01/05
Ensemble-based virtual screening in discovering potent inhibitors targeting Von Hippel-Lindau (VHL) E3 ubiquitin ligase 期刊论文
LIFE SCIENCES, 2020
作者:  Liu, Yi;  Lei, Yu;  Guo, Sheng;  Zuo, Zhili
浏览  |  Adobe PDF(9965Kb)  |  收藏  |  浏览/下载：95/22  |  提交时间：2021/01/05
Identification of potential AMPK activator by pharmacophore modeling, molecular docking and QSAR study 期刊论文
COMPUTATIONAL BIOLOGY AND CHEMISTRY, 2019, 卷号: 79, 页码: 165-176
作者:  Li, Yingying;  Peng, Jiale;  Li, Penghua;  Du, Haibo;  Li, Yaping;  Liu, Xingyong;  Zhang, Li;  Wang, Liang-Liang;  Zuo, Zhili
浏览  |  Adobe PDF(7335Kb)  |  收藏  |  浏览/下载：247/27  |  提交时间：2019/07/29
Pharmacophore modeling  Molecular docking  Quantitative structure activity relationship (QSAR)  Molecular dynamics  AMPK  Activator