All-atom molecular dynamic simulations and relative NMR spectra study of weak C-H...O contacts in amide-water systems |
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Authors: | Zhang Rong Li Haoran Lei Yi Han Shijun |
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Institution: | Department of Chemistry, Zhejiang University, Hangzhou 310027, People's Republic of China. |
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Abstract: | Amide-water mixtures are studied by all-atom molecular dynamics (MD) simulations and the relative temperature-dependent NMR experiment. The weak C-H...O contacts are found in the amide-water systems theoretically and experimentally. The statistical results of the average numbers of hydrogen bonds indicate that the methyl groups in amide molecules represent different capabilities in forming the weak C-H...O contacts. The statistics also imply that the C-H...O contacts are more obvious in the amide-rich region than those in the water-rich region. The temperature-dependent NMR spectra are also adopted to investigate the weak C-H...O contacts in the amide-water systems. The relative chemical shifts of the methyl groups are in good agreement with the MD simulations. |
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