Molecular dynamics simulations and 2D NOESY spectrum study on the different behaviors of glutathione disulfide in different solutions

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• 作者：Rong Zhang ; ^{zhangr_zju@hotmail.com} ; Wei Zeng ; Xin Meng ; Jingman Huang ; Wenjuan Wu
• 关键词：Molecular dynamics simulations ; NOESY spectrum ; Different behavior ; GSSG aqueous solution ; DMSO
• 刊名：Chemical Physics
• 出版年：2012
• 期刊代码：18_03010104
• 类别：ch
• 出版时间：19 June, 2012
• 卷：402
• 期：Complete
• 页码：130-135
• 文件大小：921 K

摘要

All-atom molecular dynamics simulations and 2D nuclear Overhauser effect spectroscopy (NOESY) were used to study the interactions and conformations of glutathione disulfide (GSSG) in aqueous and DMSO solutions. GSSG showed variations in conformation in the two solutions, shifting between extended and folded states. Showing preference for extension in aqueous solution and folding for a long time in DMSO are observed by the simulations. The interesting phenomena have been proved by the 2D NMR experiment. The NMR experimental results show agreement with the molecular dynamics simulations.