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Molecular Dynamics Simulations and NMR Experimental Study of Oxidized Glutathione in Aqueous Solution

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Abstract

All-atom molecular simulations and NMR experiments have been used to study the conformations and interactions of oxidized glutathione (GSSG) in aqueous solution. The simulations are characterized by the radius of gyration, intramolecular distance, root-mean-square deviation and solvent-accessible surface area. The variations in these properties show time dependences. Interestingly, the two chains connected by the disulfide linkage in GSSG show different flexibilities in aqueous solution. The conformations of GSSG can convert from “extended” to “folded” states. Also, the two different kinds of amide hydrogen atoms in cysteine (Cys) and glycin (Gly) show different capabilities in forming N–H⋯O hydrogen bonds with water molecules. Temperature-dependent NMR results show agreements with the MD simulations.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (No: 20903026), the Doctoral Scientific Research Foundation of the Natural Science Foundation of Guangdong Province, China (7301567), Science and Technology Planning Project of Guangdong Provine (2007B030702007), and the Faculty Construction Foundation of Guangdong Pharmaceutical University.

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  1. Laboratory of Physical Chemistry, College of Pharmacy, Guangdong Pharmaceutical University, Guangzhou, 510006, People’s Republic of China

    Rong Zhang, Jingman Huang, Xin Meng & Wenjuan Wu

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  1. Rong Zhang
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Correspondence to Rong Zhang.

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Zhang, R., Huang, J., Meng, X. et al. Molecular Dynamics Simulations and NMR Experimental Study of Oxidized Glutathione in Aqueous Solution. J Solution Chem 41, 879–887 (2012). https://doi.org/10.1007/s10953-012-9835-2

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