Zhang Rong, Li Haoran, Lei Yi, Han Shijun
Department of Chemistry, Zhejiang University, Hangzhou 310027, People's Republic of China.
J Phys Chem B. 2005 Apr 21;109(15):7482-7. doi: 10.1021/jp044566b.
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.
通过全原子分子动力学（MD）模拟和与温度相关的NMR实验研究了酰胺 - 水混合物。理论上和实验上都在酰胺 - 水体系中发现了弱C - H...O接触。氢键平均数量的统计结果表明，酰胺分子中的甲基在形成弱C - H...O接触方面具有不同的能力。统计结果还表明，富含酰胺的区域中的C - H...O接触比富含水的区域中的更明显。还采用了与温度相关的NMR光谱来研究酰胺 - 水体系中的弱C - H...O接触。甲基的相对化学位移与MD模拟结果吻合良好。
