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CORC

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Increasing the Sampling Efficiency of Protein Conformational Change by Combining a Modified Replica Exchange Molecular Dynamics and Normal Mode Analysis 期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021, 卷号: 17, 期号: 1, 页码: 13-28
作者:  Peng, Cheng;  Wang, Jinan;  Shi, Yulong;  Xu, Zhijian;  Zhu, Weiliang
收藏  |  浏览/下载：22/0  |  提交时间：2021/05/24
Accurate prediction of relative binding affinities of a series of HIV-1 protease inhibitors using semi-empirical quantum mechanical charge 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2020, 页码: 8
作者:  Peng, Cheng;  Wang, Jinan;  Xu, Zhijian;  Cai, Tingting;  Zhu, Weiliang
收藏  |  浏览/下载：24/0  |  提交时间：2020/07/01
Binding interface and impact on protease cleavage for an RNA aptamer to HIV-1 reverse transcriptase 期刊论文
NUCLEIC ACIDS RESEARCH, 2020, 卷号: 48, 期号: 5, 页码: 2709-2722
作者:  Nguyen, Phuong D. M.;  Zheng, Jie;  Gremminger, Thomas J.;  Qiu, Liming;  Zhang, Dong
收藏  |  浏览/下载：22/0  |  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
D3Pockets: A Method and Web Server for Systematic Analysis of Protein Pocket Dynamics 期刊论文
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2019, 卷号: 59, 期号: 8, 页码: 3353-3358
作者:  Chen, Zhaoqiang;  Zhang, Xinben;  Peng, Cheng;  Wang, Jinan;  Xu, Zhijian
收藏  |  浏览/下载：13/0  |  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：59/0  |  提交时间：2019/01/08
Dynamics revelation of conformational changes and binding modes of heat shock protein 90 induced by inhibitor associations 期刊论文
RSC ADVANCES, 2018, 卷号: 8, 期号: 45, 页码: 25456-25467
作者:  Chen, Jianzhong;  Wang, Jinan;  Lai, Fengbo;  Wang, Wei;  Pang, Laixue
收藏  |  浏览/下载：26/0  |  提交时间：2019/01/08
Mutation L1196M-induced conformational changes and the drug resistant mechanism of anaplastic lymphoma kinase studied by free energy perturbation and umbrella sampling 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 卷号: 19, 期号: 44, 页码: 30239-30248
作者:  Chen, Jianzhong;  Wang, Jinan;  Zhu, Weiliang
收藏  |  浏览/下载：18/0  |  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：17/0  |  提交时间：2019/01/08
Structural insightsinto HIV-1 protease flap opening processes and key intermediates 期刊论文
RSC ADVANCES, 2017, 卷号: 7, 期号: 71, 页码: 45121-45128
作者:  Yu, Yuqi;  Wang, Jinan;  Chen, Zhaoqiang;  Wang, Guimin;  Shao, Qiang
收藏  |  浏览/下载：15/0  |  提交时间：2019/01/08

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