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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
Authors:  Yang, Xue-Dan;  Chen, Wei;  Ren, Ying;  Chu, Liang-Yin
Favorite  |  View/Download:3/0  |  Submit date:2021/03/29
Poly(N-isopropylacrylamide)  Coarse-grained molecular dynamics  free energy  metadynamics  
反应-扩散调控材料成核过程的分子动力学模拟 学位论文
博士: 中国科学院大学, 2020
Authors:  窦翔宇
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成核,分子动力学模拟,反应,扩散,碰撞  
功能环肽的分子动力学模拟研究 学位论文
博士: 中国科学院大学, 2018
Authors:  付彦凯
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环肽,纳米管,分子动力学模拟,分子对接  
离子液体溶解生物质的分子模拟研究 学位论文
, 北京: 中国科学院研究生院, 2017
Authors:  李垚
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离子液体  纤维素  木质素  分子动力学模拟  溶解机理  
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
Authors:  Han, Mengzhi;  Xu, Ji;  Ren, Ying
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Intrinsically Disordered Protein  Well-tempered Ensemble  Replica Exchange With Solute Tempering  Free Energy Surface  Molecular Dynamics  
Compromise in competition between free energy and binding effect of intrinsically disordered protein p53 C-terminal domain 期刊论文
MOLECULAR SIMULATION, 2017, 卷号: 43, 期号: 2, 页码: 110-120
Authors:  Han, Mengzhi;  Xu, Ji;  Ren, Ying
Adobe PDF(7249Kb)  |  Favorite  |  View/Download:11/0  |  Submit date:2017/03/24
Tumour Suppressor P53  Multiple Mechanisms  Dynamic Structures  Compromise In Competition  Free Energy Landscape  Molecular Dynamics  
Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF molecular dynamics 期刊论文
FUEL, 2016, 卷号: 177, 期号: AUG, 页码: 130-141
Authors:  Zheng, Mo;  Wang, Ze;  Li, Xiaoxia;  Qiao, Xianjie;  Song, Wenli;  Guo, Li
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Reaxff Md  Cellulose Pyrolysis  Reaction Generation  Product Distribution  Reaction Pathway  
Simulation of coupled folding and binding of an intrinsically disordered protein in explicit solvent with metadynamics 期刊论文
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2016, 卷号: 68, 期号: JULY, 页码: 114-127
Authors:  Han, Mengzhi;  Xu, Ji;  Ren, Ying;  Li, Jinghai
Adobe PDF(4764Kb)  |  Favorite  |  View/Download:4/0  |  Submit date:2016/11/21
Measles Virus Nucleoprotein  Intrinsically Disordered Protein  Coupled Folding And Binding  Molecular Dynamics  Metadynamics  Free Energy Surface  
铝氧水合物反应结晶介稳区调控与结晶机理 学位论文
, 北京: 中国科学院研究生院, 2016
Authors:  王鸿奇
Adobe PDF(6566Kb)  |  Favorite  |  View/Download:6/0  |  Submit date:2017/09/08
铝氧水合物  反应结晶  介稳区  介稳中间体  结晶机理  
蛋白质结构变化的多尺度模拟及控制机制分析 学位论文
, 北京: 中国科学院研究生院, 2016
Authors:  韩孟之
Adobe PDF(6201Kb)  |  Favorite  |  View/Download:7/0  |  Submit date:2017/09/08
控制机制  固有无序蛋白  分子动力学  增强取样  图形处理器