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

摘要

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.