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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：18/0  |  提交时间：2021/05/24
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
CHARMM-GUI DEER facilitator for spin-pair distance distribution calculations and preparation of restrained-ensemble molecular dynamics simulations 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2019, 页码: 6
作者:  Qi, Yifei;  Lee, Jumin;  Cheng, Xi;  Shen, Rong;  Islam, Shahidul M.
收藏  |  浏览/下载：16/0  |  提交时间：2020/07/01
Selective enhanced sampling in dihedral energy facilitates overcoming the dihedral energy increase in protein folding and accelerates the searching for protein native structure 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2019, 卷号: 21, 期号: 20, 页码: 10423-10435
作者:  Shao, Qiang;  Yang, Lijiang;  Zhu, Weiliang
收藏  |  浏览/下载：12/0  |  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
Replica Exchange Molecular Dynamics: A Practical Application Protocol with Solutions to Common Problems and a Peptide Aggregation and Self-Assembly Example. 期刊论文
Methods in molecular biology (Clifton, N.J.), 2018, 卷号: 1777
作者:  Qi Ruxi;  Wei Guanghong;  Ma Buyong;  Nussinov Ruth
收藏  |  浏览/下载：14/0  |  提交时间：2019/12/05
Sampling conformational space of intrinsically disordered proteins in explicit solvent: Comparison between well-tempered ensemble approach and solute tempering method 期刊论文
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2017, 卷号: 72, 页码: 136-147
作者:  Han, Mengzhi;  Xu, Ji;  Ren, Ying
收藏  |  浏览/下载：31/0  |  提交时间：2017/05/02
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
Enhanced conformational sampling technique provides an energy landscape view of large-scale protein conformational transitions 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 卷号: 18, 期号: 42, 页码: 29170-29182
作者:  Shao, Qiang
收藏  |  浏览/下载：13/0  |  提交时间：2019/01/08
The effects of organic solvents on the folding pathway and associated thermodynamics of proteins: a microscopic view 期刊论文
SCIENTIFIC REPORTS, 2016, 卷号: 6
作者:  Yu, Yuqi;  Wang, Jinan;  Shao, Qiang;  Shi, Jiye;  Zhu, Weiliang
收藏  |  浏览/下载：14/0  |  提交时间：2019/01/08

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