CORC

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CORC

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Temperature-Dependent Paracrystalline Nucleation in Atomically Disordered Diamonds 期刊论文
NANO LETTERS, 2023, 卷号: 24, 期号: 1, 页码: 312-318
作者:  Zhang, Zhongting;  Fang, Zhouyu;  Wu HA(吴恒安);  Zhu, Yinbo
收藏  |  浏览/下载：1/0  |  提交时间：2024/02/19
Pressure-induced phase transitions in weak interlayer coupling CdPS3 期刊论文
Applied Physics Letters, 2022, 卷号: 120, 期号: 23, 页码: 7
作者:  M. M. Niu;  H. W. Cheng;  X. L. Li;  J. Yu;  X. W. Yang
收藏  |  浏览/下载：1/0  |  提交时间：2023/06/14
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
Unraveling strongly entropic effect on beta-relaxation in metallic glass: Insights from enhanced atomistic samplings over experimentally relevant timescales 期刊论文
PHYSICAL REVIEW B, 2020, 卷号: 102, 期号: 17, 页码: 174103
作者:  Yang YB(杨一博);  Yang Q;  Wei D(魏丹);  Dai LH(戴兰宏);  Yu HB
收藏  |  浏览/下载：150/0  |  提交时间：2020/12/28
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

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