Song Ran, Chen Dong, Suo Chengxiang, Guo Zhiheng
Physics and Electronics Department, Henan University, Kaifeng, 475004, China.
Physics and Electronics Department, Henan University, Kaifeng, 475004, China.
Carbohydr Res. 2020 Oct;496:108114. doi: 10.1016/j.carres.2020.108114. Epub 2020 Aug 7.
The interaction between sugars and water molecules plays a crucial role in exploring the complex metabolic reactions of living systems. The fully random conformational search is employed to investigate the first hydration shell structure of glucose. The circumference of glucose is divided into three hydrate sites according to the location of water molecules. Especially, four water molecules can saturate hydrate site A and while more water molecules will be required to saturate hydrate sites A and A. Moreover, the hydration energies of water molecules at different hydration region indicate that the competition of the three hydrate sites for water molecules changes dynamically with the increase of water molecules. In addition, we calculate the Raman spectra of the hydrated glucose, which are in good agreement with the experimental and theoretical Raman spectra of the glucose solution.
糖与水分子之间的相互作用在探索生命系统复杂的代谢反应中起着至关重要的作用。采用完全随机的构象搜索来研究葡萄糖的第一水合层结构。根据水分子的位置，将葡萄糖的周长分为三个水合位点。特别地，四个水分子可以使水合位点A饱和，而使水合位点A和A饱和则需要更多的水分子。此外，不同水合区域水分子的水合能表明，随着水分子数量的增加，三个水合位点对水分子的竞争动态变化。另外，我们计算了水合葡萄糖的拉曼光谱，其与葡萄糖溶液的实验拉曼光谱和理论拉曼光谱吻合良好。
