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Understanding enzyme reactions using enhanced sampling techniques 期刊论文
MOLECULAR SIMULATION, 2016, 卷号: 42, 期号: 10, 页码: 846-854
Authors:  Cao, Liaoran;  Cheng, Liwei;  Tang, Tianbao;  Liu, Jiahui;  Zhang, Depeng;  Xu, Peijun;  Li, Guohui
Favorite  |  View/Download:4/0  |  Submit date:2019/06/20
Enhanced Sampling  Path Finding  Enzyme Reactions  Rare Events  
Some polarisable force fields for molecular dynamics simulations of lipids, and bilayers 期刊论文
MOLECULAR SIMULATION, 2016, 卷号: 42, 期号: 10, 页码: 820-826
Authors:  Guo, Wei;  Cheng, Liwei;  Chu, Huiying;  Cao, Liaoran;  Zhang, Depeng;  Liu, Jiahui;  Xu, Peijun;  Zheng, Xuefang;  Li, Guohui
Favorite  |  View/Download:3/0  |  Submit date:2019/06/20
Polarisable Force Field  Electrostatic Interaction  
An Anisotropic Coarse-Grained Model Based on Gay-Berne and Electric Multipole Potentials and its Application to Simulate a DMPC Bilayer in an Implicit Solvent Model 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2015, 卷号: 36, 期号: 15, 页码: 1103
Authors:  Shen HJ(沈虎峻);  Li Y(李焱);  Xu Peijun;  Li XF(李晓芳);  Chu HY(楚慧郢);  Zhang DL(张鼎林);  Li GH(李国辉)
Favorite  |  View/Download:20/0  |  Submit date:2016/11/24
Theoretical Studies on the Folding Mechanisms for Different DNA G-quadruplexes 期刊论文
ADVANCE IN STRUCTURAL BIOINFORMATICS, 2015, 卷号: 827, 页码: 123-141
Authors:  Wu, Xue;  Xu, Peijun;  Wang, Jinguang;  Xu, Yong;  Fu, Ting;  Zhao, Meixia;  Zhang, Depeng;  Liu, Jiahui;  Shen, Hujun;  Xiu, Zhilong;  Li, Guohui;  Wei, D;  Xu, Q;  Zhao, T;  Dai, H
Favorite  |  View/Download:61/0  |  Submit date:2015/11/17
G-quadruplex  Go-model  Fold  
Binding Modes and Interaction Mechanism Between Different Base Pairs and Methylene Blue Trihydrate: A Quantum Mechanics Study 期刊论文
ADVANCE IN STRUCTURAL BIOINFORMATICS, 2015, 卷号: 827, 页码: 187-203
Authors:  Xu, Peijun;  Wang, Jinguang;  Xu, Yong;  Chu, Huiying;  Shen, Hujun;  Zhang, Depeng;  Zhao, Meixia;  Liu, Jiahui;  Li, Guohui;  Wei, D;  Xu, Q;  Zhao, T;  Dai, H
Favorite  |  View/Download:72/0  |  Submit date:2015/11/17
Dna Base Pairs  Intercalators Methylene Blue Trihydrate  Quantum Mechanic Methods  Charge Density  
Folding Mechanisms of Trefoil Knot Proteins Studied by Molecular Dynamics Simulations and Go-model 期刊论文
ADVANCE IN STRUCTURAL BIOINFORMATICS, 2015, 卷号: 827, 页码: 93-110
Authors:  Wu, Xue;  Xu, Peijun;  Wang, Jinguang;  Xu, Yong;  Fu, Ting;  Zhang, Depeng;  Zhao, Meixia;  Liu, Jiahui;  Shen, Hujun;  Xiu, Zhilong;  Li, Guohui;  Wei, D;  Xu, Q;  Zhao, T;  Dai, H
Favorite  |  View/Download:88/0  |  Submit date:2015/11/17
Trefoil  Knot  High-temperature Unfolding  Go-model  Fold  
Advancement of Polarizable Force Field and Its Use for Molecular Modeling and Design 期刊论文
ADVANCE IN STRUCTURAL BIOINFORMATICS, 2015, 卷号: 827, 页码: 19-32
Authors:  Xu, Peijun;  Wang, Jinguang;  Xu, Yong;  Chu, Huiying;  Liu, Jiahui;  Zhao, Meixia;  Zhang, Depeng;  Mao, Yingchen;  Li, Beibei;  Ding, Yang;  Li, Guohui;  Wei, D;  Xu, Q;  Zhao, T;  Dai, H
Favorite  |  View/Download:78/0  |  Submit date:2015/11/17
Polarizable Force Field  Amoeba  Fluctuating Charge Model  Induced Point Dipole Model  Molecular Modeling  
Coarse-grained simulations for organic molecular liquids based on Gay-Berne and electric multipole potentials 期刊论文
JOURNAL OF MOLECULAR MODELING, 2013, 卷号: 19, 期号: 2, 页码: 551-558
Authors:  Xu, Peijun;  Shen, Hujun;  Yang, Lu;  Ding, Yang;  Li, Beibei;  Shao, Ying;  Mao, Yingchen;  Li, Guohui;  Yingchen Mao;  Li GH(李国辉)
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Ab Initio Qm  Amoeba Force Field  Coarse-grained Model  Diffusion Coefficient  Radial Distribution Function  
基于粗粒化模型对有机溶剂的分子动力学模拟 期刊论文
物理化学学报, 2011, 卷号: X, 期号: 待补充, 页码: 001
Authors:  许佩军;  唐媛媛;  张静;  张知博;  王昆;  邵颖;  沈虎峻;  毛英臣
Adobe PDF(831Kb)  |  Favorite  |  View/Download:249/77  |  Submit date:2012/07/09