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CORC

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Exploration of Fragment Binding Poses Leading to Efficient Discovery of Highly Potent and Orally Effective Inhibitors of FABP4 for Anti-inflammation 期刊论文
JOURNAL OF MEDICINAL CHEMISTRY, 2020, 卷号: 63, 期号: 8, 页码: 4090-4106
作者:  Su, Haixia;  Zou, Yi;  Chen, Guofeng;  Dou, Huixia;  Xie, Hang
收藏  |  浏览/下载：32/0  |  提交时间：2020/07/01
Deciphering molecular mechanism behind conformational change of the Sao Paolo metallo-beta-lactamase 1 by using enhanced sampling 期刊论文
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2019, 页码: 12
作者:  Chen, Jianzhong;  Wang, Jinan;  Pang, Laixue;  Wang, Wei;  Zhao, Juan
收藏  |  浏览/下载：47/0  |  提交时间：2020/07/01
Molecular Mechanism of Binding Selectivity of Inhibitors toward BACE1 and BACE2 Revealed by Multiple Short Molecular Dynamics Simulations and Free-Energy Predictions 期刊论文
ACS CHEMICAL NEUROSCIENCE, 2019, 卷号: 10, 期号: 10, 页码: 4303-4318
作者:  Chen, Jianzhong;  Wang, Jinan;  Yin, Baohua;  Pang, Laixue;  Wang, Wei
收藏  |  浏览/下载：114/0  |  提交时间：2020/07/01
Exploring binding mechanisms of VEGFR2 with three drugs lenvatinib, sorafenib, and sunitinib by molecular dynamics simulation and free energy calculation 期刊论文
CHEMICAL BIOLOGY & DRUG DESIGN, 2019, 卷号: 93, 期号: 5, 页码: 934-948
作者:  Wang, Yu;  Peng, Cheng;  Wang, Guimin;  Xu, Zhijian;  Luo, Yongfeng
收藏  |  浏览/下载：17/0  |  提交时间：2020/07/01
Elucidation of lid open and orientation of lipase activated in interfacial activation by amphiphilic environment 期刊论文
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES, 2018, 卷号: 119, 页码: 1211-1217
作者:  Cheng, Cheng;  Jiang, Tianyue;  Wu, Yulu;  Cui, Lupeng;  Qin, Song
收藏  |  浏览/下载：35/0  |  提交时间：2019/01/08
Inhibiting mechanism of small molecule toward the p53-MDM2 interaction: A molecular dynamic exploration 期刊论文
CHEMICAL BIOLOGY & DRUG DESIGN, 2018, 卷号: 92, 期号: 4, 页码: 1763-1777
作者:  Chen, Jianzhong;  Wang, Jinan;  Pang, Laixue;  Zhu, Weiliang
收藏  |  浏览/下载：40/0  |  提交时间：2019/01/08
Gorge Motions of Acetylcholinesterase Revealed by Microsecond Molecular Dynamics Simulations 期刊论文
SCIENTIFIC REPORTS, 2017, 卷号: 7
作者:  Cheng, Shanmei;  Song, Wanling;  Yuan, Xiaojing;  Xu, Yechun
收藏  |  浏览/下载：11/0  |  提交时间：2019/01/08
Determining Protein Folding Pathway and Associated Energetics through Partitioned Integrated-Tempering-Sampling Simulation 期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 卷号: 13, 期号: 3, 页码: 1229-1243
作者:  Shao, Qiang;  Shi, Jiye;  Zhu, Weiliang
收藏  |  浏览/下载：8/0  |  提交时间：2019/01/08
Zinc ion-induced conformational changes in new Delphi metallo-beta-lactamase 1 probed by molecular dynamics simulations and umbrella sampling 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 卷号: 19, 期号: 4, 页码: 3067-3075
作者:  Chen, Jianzhong;  Wang, Jinan;  Zhu, Weiliang
收藏  |  浏览/下载：15/0  |  提交时间：2019/01/08
A comparative study of trypsin specificity based on QM/MM molecular dynamics simulation and QM/MM GBSA calculation 期刊论文
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2015, 卷号: 33, 期号: 12, 页码: 2606-2618
作者:  Chen, Jianzhong;  Wang, Jinan;  Zhang, Qinggang;  Chen, Kaixian;  Zhu, Weiliang
收藏  |  浏览/下载：17/0  |  提交时间：2019/01/08

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