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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
Elevated dust layers inhibit dissipation of heavy anthropogenic surface air pollution 期刊论文
ATMOSPHERIC CHEMISTRY AND PHYSICS, 2020, 卷号: 20
作者:  Wang, Zhuang;  Liu, Cheng;  Xie, Zhouqing;  Hu, Qihou;  Andreae, Meinrat O.
收藏  |  浏览/下载：27/0  |  提交时间：2020/12/28
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：25/0  |  提交时间：2020/07/01
Exploring Conformational Change of Adenylate Kinase by Replica Exchange Molecular Dynamic Simulation 期刊论文
BIOPHYSICAL JOURNAL, 2020, 卷号: 118, 期号: 5, 页码: 1009-1018
作者:  Wang, Jinan;  Peng, Cheng;  Yu, Yuqu;  Chen, Zhaoqiang;  Xu, Zhijian
收藏  |  浏览/下载：44/0  |  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：48/0  |  提交时间：2020/07/01
Conformation of the Macrocyclic Drug Lorlatinib in Polar and Nonpolar Environments: A MD Simulation and NMR Study 期刊论文
ACS OMEGA, 2019, 卷号: 4, 期号: 26, 页码: 22245-22250
作者:  Peng, Cheng;  Atilaw, Yoseph;  Wang, Jinan;  Xu, Zhijian;  Poongavanam, Vasanthanathan
收藏  |  浏览/下载：23/0  |  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：117/0  |  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
Halogen bonding in differently charged complexes: basic profile, essential interaction terms and intrinsic sigma-hole 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2019, 卷号: 21, 期号: 27, 页码: 15106-15119
作者:  Zhu, Zhengdan;  Wang, Guimin;  Xu, Zhijian;  Chen, Zhaoqiang;  Wang, Jinan
收藏  |  浏览/下载：37/0  |  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：19/0  |  提交时间：2020/07/01

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