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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  
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
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Measles Virus Nucleoprotein  Intrinsically Disordered Protein  Coupled Folding And Binding  Molecular Dynamics  Metadynamics  Free Energy Surface  
Reaction analysis and visualization of ReaxFF molecular dynamics simulations 期刊论文
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2014, 卷号: 53, 期号: sep, 页码: 13-22
Authors:  Liu, Jian;  Li, Xiaoxia;  Guo, Li;  Zheng, Mo;  Han, Junyi;  Yuan, Xiaolong;  Nie, Fengguang;  Liu, Xiaolong
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Reaxff Molecular Dynamics  Large Scale Simulation  Varxmd  Chemical Reaction Analysis And Visualization  Chemical Reaction Mechanisms  Cheminformatics  Chemical Reaction Parsing  Reaction Pathway Analysis  Chemical Structure Processing  
Algorithms of GPU-enabled reactive force field (ReaxFF) molecular dynamics 期刊论文
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2013, 卷号: 41, 期号: 0, 页码: 1-11
Authors:  Zheng, Mo;  Li, Xiaoxia;  Guo, Li
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Reaxff  Gpu Computing  Gmd-reax  Reactive Molecular Dynamics  Lammps  
Modeling of alpha k/gamma 2 (k = 1, 2, 3 and 5) interface of GABAA receptor and docking studies with zolpidem: Implications for selectivity 期刊论文
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2007, 卷号: 26, 期号: 2, 页码: 537-545
Authors:  Ci, Su-Qin;  Ren, Tian-Rui;  Ma, Cai-Xia;  Su, Zhi-Guo
Adobe PDF(2198Kb)  |  Favorite  |  View/Download:170/0  |  Submit date:2013/10/15
Alpha K/gamma 2 Interface  Homology Modeling  Zolpidem  Docking Study  Selectivity  
PARM: A practical utility for drug design 期刊论文
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2001, 卷号: 19, 期号: 5, 页码: 448-+
Authors:  Pei, JF;  Zhou, JJ;  Xie, GR;  Chen, HM;  He, XF
Adobe PDF(220Kb)  |  Favorite  |  View/Download:122/0  |  Submit date:2013/11/14
Drug Design  Parm  3d Qsar  Pseudoreceptor Model  Elemene  Anti-hiv  Cancer  Ace Inhibitor