All-atom Molecular Dynamics Simulationsand NMR Spectroscopy Study on Interactions and Structures in N-Glycylglycine Aqueous Solution  

全原子分子动力学模拟结合核磁共振波谱研究N-甘氨酰甘氨酸水溶液的结构和弱相互作用

作　　者：张荣[1] 吴文娟[1] 黄景满[1] 孟欣[1] 

机构地区：[1]广东药学院药科学院,物理化学教研室,广州510006

出　　处：《Chinese Journal of Chemical Physics》2011年第6期691-696,I0003,I0004,共8页化学物理学报（英文）

摘　　要：All-atom molecular dynamics （MD） simulation and the NMR spectra are used to investigate the interactions in N-glycylglycine aqueous solution. Different types of atoms exhibit different capability in forming hydrogen bonds by the radial distribution function analysis. Some typical dominant aggregates are found in different types of hydrogen bonds by the statistical hydrogen-bonding network. Moreover, temperature-dependent NMR are used to compare with the results of the MD simulations. The chemical shifts of the three hydrogen atoms all decrease with the temperature increasing which reveals that the hydrogen bonds are dominant in the glycylglycine aqueous solution. And the NMR results show agreement with the MD simulations. All-atom MD simulations and NMR spectra are successful in revealing the structures and interactions in the N-glycylglycine-water mixtures.

关 键 词：All-atom simulation Temperature-dependent NMR N-glycylglycine aqueous solution Hydrogen bond 

分 类 号：O[理学]