Molecular dynamics simulation study on zwitterionic structure to maintain the normal conformations of Glutathione

作     者：YAN Han1, ZHU HaoMiao2 & SHEN Jian1,2 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 

作者机构：Jiangsu Research Center of Surface and Interface Chemical Engineering and Technology Nanjing University Nanjing China Jiangsu Engineering Research Center for Bio-medical function Materials Nanjing Normal University Nanjing China 

出 版 物：《Science China Chemistry》 (中国科学（化学英文版）)

年 卷 期：2007年第50卷第5期

页      面：660-664页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：Supported by the Specialized Research Fund for the Doctoral Program of Higher Education (Grant No. 20050319010) the Special Program for Key Basic Research of the Ministry of Science and Technology, China (Grant No. 2005CCa00400) the "Program for Six Most Needed Sorts of Human Resource", Jiangsu Province, China 

主　　题：protein-surface interactions, molecular dynamics simulation, zwitterionic structure, Glutathione, conformational changes, antithrombotic material 

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.