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Cellulose Chain Binding Free Energy Drives the Processive Move of Cellulases on the Cellulose Surface 期刊论文
BIOTECHNOLOGY AND BIOENGINEERING, 2016, 卷号: 113, 期号: 9, 页码: 1873-1880
作者:  Wang, Yefei;  Zhang, Shujun;  Song, Xiangfei;  Yao, Lishan
收藏  |  浏览/下载：217/0  |  提交时间：2016/11/14
Cel7b  Trichoderma Reesei  Processivity  Free Energy Calculations  
Mechanism of the Humicola insolens Cel7B E197S mutant catalyzed flavonoid glycosides synthesis: a QM/MM metadynamics simulation study 期刊论文
THEORETICAL CHEMISTRY ACCOUNTS, 2013, 卷号: 132, 期号: 6, 页码: 1-10
作者:  Zhang, Yu;  Yan, Shihai;  Yao, Lishan
浏览  |  Adobe PDF(921Kb)  |  收藏  |  浏览/下载：435/85  |  提交时间：2014/03/21
Glycosynthase  Catalytic Mechanism  Free Energy Surface  Qm/mm Metadynamics  Molecular Dynamics  
Computation of relative binding free energy for an inhibitor and its analogs binding with Erk kinase using thermodynamic integration MD simulation 期刊论文
J Comput Aided Mol Des., 2012, 卷号: 26, 期号: 10, 页码: 1159-69
作者:  Kuan-Wei Wu;  Po-Chin Chen;  Jun Wang;  Ying-Chieh Sun
浏览  |  Adobe PDF(892Kb)  |  收藏  |  浏览/下载：308/104  |  提交时间：2012/11/12
Thermodynamic Integration – Md Simulation – Relative Binding Free Energy – Erk Kinase – Inhibitor  
The impact of Trichoderma reesei Cel7A carbohydrate binding domain mutations on its binding to a cellulose surface: a molecular dynamics free energy study 期刊论文
JOURNAL OF MOLECULAR MODELING, 2012, 卷号: 18, 期号: 4, 页码: 1355-1364
作者:  Li, Tong;  Yan, Shihai;  Yao, Lishan
Adobe PDF(520Kb)  |  收藏  |  浏览/下载：291/108  |  提交时间：2015/11/02
Cellobiohydrolase  Cellulose  Thermodynamic Integration  Molecular Dynamics  Free Energy