Citation: ZHANG Rong, CHEN Wen-Rong, ZENG Wei, WU Wen-Juan. Studies on the Structures and Hydrogen-bonding Interactions in Aqueous Glycine Solutions Using All-atom Molecular Dynamics Simulations and NMR Spectroscopy[J]. Chinese Journal of Structural Chemistry, ;2014, 33(1): 49-56. shu

Studies on the Structures and Hydrogen-bonding Interactions in Aqueous Glycine Solutions Using All-atom Molecular Dynamics Simulations and NMR Spectroscopy

1.
Lab of Physical Chemistry, College of Pharmacy, Guangdong Pharmaceutical University, Guangzhou 510006, China

Corresponding author: ZHANG Rong,
Received Date: 20 June 2013
Available Online: 23 September 2013
Fund Project: Supported by the National Natural Science Foundation of China (No.20903026) (No.20903026) the Talents Introduction Foundation for Universities of Guangdong Province (2011) (2011)Scientific Research Foundation of the Natural Science Foundation of Guangdong Province (No.S2011010002483) (No.S2011010002483)

All-atom molecular dynamics (MD) simulations and chemical shifts were used to study interactions and structures in the glycine-water system. Radial distribution functions and the hydrogen-bond network were applied in MD simulations. Aggregates in the aqueous glycine solution could be classified into different regions by analysis of the hydrogen-bonding network. Temperature-dependent NMR spectra and the viscosity of glycine in aqueous solutions were measured to compare with the results of MD simulations. The variation tendencies of the hydrogen atom chemical shifts and viscosity with concentration of glycine agree with the statistical results of hydrogen bonds in the MD simulations.
- all-atom molecular dynamics (MD) simulations,
- aqueous glycine solution,
- chemical shifts,
- hydrogen bonds
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