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

采用分子动力学模拟方法结合核磁共振化学位移系统研究了甘氨酰甘氨酸水溶液体系饱和溶解度范围的弱相互作用. 径向分布函数表明体系中不同类型的原子显示出形成氢键的不同能力. 氢键网络分析发现了不同氢键所能形成的分子簇结构. 随温度变化核磁共振化学位移值用于研究形成氢键的变化情况，并和模拟得到的结果进行比较，模拟和实验结果得到了较好的吻合.

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

All-atom molecular dynamics (MD) simulation and the NMR spectra are used to investi-gate 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.