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CORC

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SPONGE: A GPU-Accelerated Molecular Dynamics Package with Enhanced Sampling and AI-Driven Algorithms 期刊论文
CHINESE JOURNAL OF CHEMISTRY, 2022, 卷号: 40, 期号: 1, 页码: 160-168
作者:  Huang YP;  Xia YJ;  Yang LJ;  Wei JC(韦佳辰);  Yang YI
收藏  |  浏览/下载：46/0  |  提交时间：2022/01/13
Exploring the Ligand Binding/Unbinding Pathway by Selectively Enhanced Sampling of Ligand in a Protein-Ligand Complex 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2019, 卷号: 123, 期号: 38, 页码: 7974-7983
作者:  Shao, Qiang;  Zhu, Weiliang
收藏  |  浏览/下载：2/0  |  提交时间：2020/07/01
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
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
Molecular dynamics simulation, ab initio calculation, and size-selected anion photoelectron spectroscopy study of initial hydration processes of calcium chloride 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2018, 卷号: 148, 期号: 22
作者:  He, Zhili;  Feng, Gang;  Yang, Bin;  Yang, Lijiang;  Liu, Cheng-Wen
收藏  |  浏览/下载：36/0  |  提交时间：2019/04/09
Integrating Multiple Accelerated Molecular Dynamics To Improve Accuracy of Free Energy Calculations 期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2018, 卷号: 14, 期号: 3, 页码: 1216-1227
作者:  Peng, Xiangda;  Zhang, Yuebin;  Li, Yan;  Liu, QingLong;  Chu, Huiying
收藏  |  浏览/下载：26/0  |  提交时间：2019/06/20
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
Polarization Effects on the Cellulose Dissolution in Ionic Liquids: Molecular Dynamics Simulations with Polarization Model and Integrated Tempering Enhanced Sampling Method 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2017
Kan, Zigui; Zhu, Qang; Yang, Lijiang; Huang, Zhixiong; Jin, Biaobing; Ma, Jing
收藏  |  浏览/下载：4/0  |  提交时间：2017/12/03
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
蛋白质结构变化的多尺度模拟及控制机制分析 学位论文
博士, 北京: 中国科学院研究生院, 2016
作者:  韩孟之
收藏  |  浏览/下载：57/0  |  提交时间：2017/09/08

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