Journal
CHEMICAL PHYSICS
Volume 402, Issue -, Pages 130-135Publisher
ELSEVIER
DOI: 10.1016/j.chemphys.2012.04.010
Keywords
Molecular dynamics simulations; NOESY spectrum; Different behavior; GSSG aqueous solution; DMSO
Funding
- National Natural Science Foundation of China [20903026]
- Talents Introduction Foundation for Universities of Guangdong Province
- Scientific Research Foundation of the Natural Science Foundation of Guangdong Province, China [S2011010002483]
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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. (C) 2012 Elsevier B. V. All rights reserved.
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