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

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 results...

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Bibliographic Details
Published inScience China. Chemistry Vol. 50; no. 5; pp. 660 - 664
Main Authors Yan, Han, Zhu, HaoMiao, Shen, Jian
Format Journal Article
LanguageEnglish
Published Heidelberg Springer Nature B.V 01.10.2007
Jiangsu Research Center of Surface and Interface Chemical Engineering and Technology, Nanjing University, Nanjing 210093, China%Jiangsu Engineering Research Center for Bio-medical function Materials, Nanjing Normal University, Nanjing 210097, China
Subjects
Conformational analysis
Dynamic structural analysis
Glutathione
Molecular dynamics
Molecular structure
Simulation
Zwitterions
protein-surface interactions
zwitterionic structure
conformational changes
antithrombotic material
molecular dynamics simulation
Glutathione
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Summary: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 results 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”.
ISSN:1006-9291
1674-7291
1862-2771
1869-1870
DOI:10.1007/s11426-007-0080-2