All-atom Molecular Dynamics Simulationsand NMR Spectroscopy Study on Interactions and Structures in N-Glycylglycine Aqueous Solution |
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| Authors: | Rong Zhang Wen-juan Wu Jing-man Huang Xin Meng |
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| Affiliation: | Laboratory of Physical Chemistry, College of Pharmacy, Guangdong Pharmaceutical University, Guangzhou 510006, China |
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| Abstract: | 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. |
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| Keywords: | All-atom simulation Temperature-dependent NMR N-glycylglycine aqueous solution Hydrogen bond |
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