NDLI: Conformations of Oxidized Glutathione in Aqueous Urea Solution by All-Atom Molecular Dynamic Simulations and 2D-NOESY Spectrum

Content Provider	Springer Nature Link
Author	Zhang, Rong Huang, Guodong Zeng, Wei Wu, Wenjuan
Copyright Year	2013
Abstract	All-atom molecular simulations and two-dimensional nuclear overhauser effect spectra have been used to study the conformations and interactions of oxidized glutathione (GSSG) in aqueous urea solution. The simulations were characterized by intramolecular distance, radius of gyration, solvent-accessible surface area, and root-mean-square deviation. Interestingly, the two chains connected by the GSSG disulfide linkage exhibited different flexibilities in the aqueous urea solution. GSSG can convert from “extended” to “folded” states in the simulations. Its preferred conformation in aqueous urea solutions is “extended”, which was confirmed by the 2D nuclear magnetic resonance (NMR) experiment. The two different types of amide hydrogen atoms in cysteine and glycine also showed different capacities to form N–H⋯O hydrogen bonds. The results were confirmed by temperature-dependent NMR experiment.
Starting Page	2229
Ending Page	2239
Page Count	11
File Format	PDF
ISSN	00959782
Journal	Journal of Solution Chemistry
Volume Number	42
Issue Number	11
e-ISSN	15728927
Language	English
Publisher	Springer US
Publisher Date	2013-10-31
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	MD simulation 2D-NOESY GSSG aqueous urea solution Conformation Physical Chemistry Industrial Chemistry/Chemical Engineering Geochemistry Oceanography Inorganic Chemistry Condensed Matter Physics
Content Type	Text
Resource Type	Article
Subject	Biochemistry Molecular Biology Biophysics Physical and Theoretical Chemistry

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