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KIB OpenIR
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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：87/10  |  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：82/11  |  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  
Discovery of a potent and selective adenylyl cyclase type 8 agonist by docking-based virtual screening 期刊论文
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2020, 卷号: 30, 期号: 2, 页码: 7
作者:  Weng, Zhiying;  Xu, Guowei;  Chen, Dingyuan;  Yang, Yaqing;  Song, Gao;  Shen, Wen;  Zhang, Shuqun;  Wang, LiangLiang;  Yang, Weimin;  Zuo, Zhili
收藏  |  浏览/下载：177/0  |  提交时间：2020/03/18
Adenylyl cyclases  Homology modeling  Consensus scoring  Molecular dynamics simulation  Virtual screening  Biological evaluation  
Homology modeling and 3D-QSAR study of benzhydrylpiperazine delta opioid receptor agonists 期刊论文
COMPUTATIONAL BIOLOGY AND CHEMISTRY, 2019, 卷号: 83, 页码: 9
作者:  Pan, Chenling;  Meng, Hao;  Zhang, Shuqun;  Zuo, Zhili;  Shen, Yuehai;  Wang, Liangliang;  Chang, Kwen-Jen
浏览  |  Adobe PDF(1542Kb)  |  收藏  |  浏览/下载：279/74  |  提交时间：2020/03/18
delta opioid receptor agonists  3D-QSAR  Homology modeling  Molecular dynamics simulation  Molecular docking  
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：242/27  |  提交时间：2019/07/29
Pharmacophore modeling  Molecular docking  Quantitative structure activity relationship (QSAR)  Molecular dynamics  AMPK  Activator  
Pharmacophore modeling, molecular docking and molecular dynamics simulations toward identifying lead compounds for Chk1 期刊论文
COMPUTATIONAL BIOLOGY AND CHEMISTRY, 2018, 卷号: 76, 页码: 53-60
作者:  Li, Yaping;  Peng, Jiale;  Zhou, Yeheng;  Li, Penghua;  Li, Yingying;  Liu, Xingyong;  Siddique, Abu Nasar;  Zhang, Li;  Zuo, Zhili
收藏  |  浏览/下载：139/0  |  提交时间：2018/11/12
Checkpoint kinase 1 inhibitor  Virtual screening  Pharmacophore modeling  Molecular docking  Molecular dynamics simulations  
Discovery of novel wee1 inhibitors via structure-based virtual screening and biological evaluation 期刊论文
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2018, 卷号: 32, 期号: 9, 页码: 901-915
作者:  Li, Yaping;  Pu, Yinglan;  Liu, Hui;  Zhang, Li;  Liu, Xingyong;  Li, Yan;  Zuo, Zhili
收藏  |  浏览/下载：422/0  |  提交时间：2018/11/06
Wee1 inhibitors  Pharmacophore model  Molecular docking  Virtual screening  Molecular dynamics simulation