| Molecular dynamics simulation study on zwitterionic structure to maintain the normal conformations of Glutathione |
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| 作者单位： | YAN Han（Jiangsu Research Center of Surface and Interface Chemical Engineering and Technology, Nanjing University, Nanjing 210093, China） ;
ZHU HaoMiao（Jiangsu Engineering Research Center for Bio-medical function Materials, Nanjing Normal University, Nanjing 210097, China） ;
SHEN Jian（Jiangsu Research Center of Surface and Interface Chemical Engineering and Technology, Nanjing University, Nanjing 210093, China） ; |
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| 基金项目： | 教育部高等学校博士学科点专项科研基金 |
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| 摘 要： | Molecular dynamics simulations were applied to normal conformational Glutathione (GSH) and GSH over zwitterionic and hydrophobic surfaces respectively. Conformational analysis of GSH during the simulation time on RMSD, conformational flexibility and dihedral distribution were performed. The re- sults showed that zwitterionic structure maintains the normal conformations of GSH to a better extent, which should be a first good proof of the hypothesis of "maintain of normal structure".
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| 收稿时间： | 10 August 2006 |
| 修稿时间： | 8 September 2006 |
Molecular dynamics simulation study on zwitterionic structure to maintain the normal conformations of Glutathione |
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| Authors: | Yan Han Zhu HaoMiao Shen Jian |
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| Institution: | 1. Jiangsu Research Center of Surface and Interface Chemical Engineering and Technology, Nanjing University, Nanjing 210093, China
2. Jiangsu Engineering Research Center for Bio-medical function Materials, Nanjing Normal University, Nanjing 210097, China |
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| Abstract: | Molecular dynamics simulations were applied to normal conformational Glutathione (GSH) and GSH over zwitterionic and hydrophobic surfaces respectively. Conformational analysis of GSH during the simulation time on RMSD, conformational flexibility and dihedral distribution were performed. The re- sults showed that zwitterionic structure maintains the normal conformations of GSH to a better extent, which should be a first good proof of the hypothesis of "maintain of normal structure". |
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| Keywords: | protein-surface interactions molecular dynamics simulation zwitterionic structure Glutathione conformational changes antithrombotic material |
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