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Exploring the structural transition mechanisms of a pair of poly(N-isopropylacrylamide) chains in aqueous solution through coarse-grained molecular simulations coupled with metadynamics 期刊论文
MOLECULAR SIMULATION, 2021, 页码: 10
作者:  Yang, Xue-Dan;  Chen, Wei;  Ren, Ying;  Chu, Liang-Yin
收藏  |  浏览/下载:24/0  |  提交时间:2021/03/29
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
SAMPL6 host-guest binding affinities and binding poses from spherical-coordinates-biased simulations 期刊论文
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2020, 卷号: 34, 期号: 5, 页码: 589-600
作者:  Sun, Zhaoxi;  He, Qiaole;  Li, Xiao;  Zhu, Zhengdan
收藏  |  浏览/下载:28/0  |  提交时间:2020/07/01
Revealing the Positive Binding Cooperativity Mechanism between the Orthosteric and the Allosteric Antagonists of CCR2 by Metadynamics and Gaussian Accelerated Molecular Dynamics Simulations 期刊论文
ACS CHEMICAL NEUROSCIENCE, 2020, 卷号: 11, 期号: 4, 页码: 628-637
作者:  An, Xiaoli;  Bai, Qifeng;  Bing, Zhitong;  Liu, Hongli;  Zhang, Qianqian
收藏  |  浏览/下载:21/0  |  提交时间:2022/01/18
Computational Insight Into the Small Molecule Intervening PD-L1 Dimerization and the Potential Structure-Activity Relationship 期刊论文
FRONTIERS IN CHEMISTRY, 2019, 卷号: 7, 页码: 15
作者:  Shi, Danfeng;  An, Xiaoli;  Bai, Qifeng;  Bing, Zhitong;  Zhou, Shuangyan
收藏  |  浏览/下载:24/0  |  提交时间:2022/01/19
Enhanced sampling in molecular dynamics 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2019, 卷号: 151, 期号: 7, 页码: 9
作者:  Yang, Yi Isaac;  Shao, Qiang;  Zhang, Jun;  Yang, Lijiang;  Gao, Yi Qin
收藏  |  浏览/下载:3/0  |  提交时间:2020/07/01
All-atom structure ensembles of islet amyloid polypeptides determined by enhanced sampling and experiment data restraints 期刊论文
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2019, 卷号: 87, 期号: 7, 页码: 541-550
作者:  Su, Xinyue;  Wang, Ke;  Liu, Na;  Chen, Jiawen;  Li, Yong
收藏  |  浏览/下载:72/0  |  提交时间:2019/10/14
The cloud point phenomenon of ionic surfactants: A view from molecular dynamics and metadynamics simulation 期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2018, 卷号: 269, 页码: 298-303
作者:  Liu, Guokui;  Feng, Jin;  Wang, Honglei;  Gao, Fengfeng;  Wei, Yaoyao
收藏  |  浏览/下载:42/0  |  提交时间:2018/12/21
The cloud point phenomenon of ionic surfactants: A view from molecular dynamics and metadynamics simulation 期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2018, 卷号: 269, 页码: 298-303
作者:  Liu, Guokui;  Feng, Jin;  Wang, Honglei;  Gao, Fengfeng;  Wei, Yaoyao
收藏  |  浏览/下载:2/0  |  提交时间:2019/12/11
Bias-Exchange Metadynamics Simulation of Membrane Permeation of 20 Amino AcidsSCI原文链接 期刊论文
2018, 卷号: 19, 期号: 3
作者:  Cao, Zanxia[1,2];  Bian, Yunqiang[1];  Hu, Guodong[1,2];  Zhao, Liling[1,2];  Kong, Zhenzhen[1,3]
收藏  |  浏览/下载:8/0  |  提交时间:2020/01/07


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