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CORC

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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：118/0  |  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：20/0  |  提交时间：2020/07/01
Improving the accuracy of predicting protein-ligand binding-free energy with semiempirical quantum chemistry charge 期刊论文
FUTURE MEDICINAL CHEMISTRY, 2019, 卷号: 11, 期号: 4, 页码: 303-321
作者:  Peng, Cheng;  Wang, Jinan;  Yu, Yuqi;  Wang, Guimin;  Chen, Zhaoqiang
收藏  |  浏览/下载：5/0  |  提交时间：2020/07/01
Exploring molecular mechanism of allosteric inhibitor to relieve drug resistance of multiple mutations in HIV-1 protease by enhanced conformational sampling 期刊论文
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2018, 卷号: 86, 期号: 12, 页码: 1294-1305
作者:  Chen, Jianzhong;  Peng, Cheng;  Wang, Jinan;  Zhu, Weiliang
收藏  |  浏览/下载：61/0  |  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
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：18/0  |  提交时间：2019/01/08
Probing Origin of Binding Difference of inhibitors to MDM2 and MDMX by Polarizable Molecular Dynamics Simulation and QM/MM-GBSA Calculation 期刊论文
SCIENTIFIC REPORTS, 2015, 卷号: 5
作者:  Chen, Jianzhong;  Wang, Jinan;  Zhang, Qinggang;  Chen, Kaixian;  Zhu, Weiliang
收藏  |  浏览/下载：20/0  |  提交时间：2019/01/08
Allosteric sites can be identified based on the residue-residue interaction energy difference 期刊论文
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2015, 卷号: 83, 期号: 8, 页码: 1375-1384
作者:  Ma, Xiaomin;  Qi, Yifei;  Lai, Luhua
收藏  |  浏览/下载：27/0  |  提交时间：2015/10/27
Interaction mechanism exploration of R-bicalutamide/S-1 with WT/W741L AR using molecular dynamics simulations 期刊论文
MOLECULAR BIOSYSTEMS, 2015, 卷号: 11, 期号: 12, 页码: 3347-3354
作者:  Liu, HL;  An, XL;  Li, SY;  Wang, YW;  Li, JZ
收藏  |  浏览/下载：4/0  |  提交时间：2017/01/11
Allosteric sites can be identified based on the residue-residue interaction energy difference 期刊论文
proteins, 2014
Ma Xiaomin; Qi Yifei; Lai Luhua
收藏  |  浏览/下载：4/0  |  提交时间：2015/11/11

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