College of Chemistry and Materials Science, Fujian Provincial Key Laboratory of Advanced Materials Oriented Chemical Engineering, Fujian Normal University, Fuzhou 350007, PR China; Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen 361005, PR China.
Fujian Provincial Key Laboratory of Featured Biochemical and Chemical Materials, Ningde Normal University, Ningde 352100, PR China.
Spectrochim Acta A Mol Biomol Spectrosc. 2021 Oct 5;259:119918. doi: 10.1016/j.saa.2021.119918. Epub 2021 May 5.
Molecular dynamics simulations and DFT calculations were performed for the demonstration of the structural dynamics and vibrational feature of N-Acetyl-d-glucosamine (NAG) in solution phase. The interactions between NAG and solvent molecules were evaluated through spatial distribution function and radial distribution function, and the preferred conformations of NAG in aqueous solution were revealed by cluster analysis. Results from normal mode analysis show that the solvent induced structural fluctuation of NAG could be reflected in the vibrational feature of specific chromophores, thus we can evaluate the molecular structure with the help of its vibrational signature based on the built correlation between molecular structure and vibrational frequencies of specific groups.
为了展示 N-乙酰-d-葡萄糖胺（NAG）在溶液相中的结构动力学和振动特性，进行了分子动力学模拟和密度泛函理论计算。通过空间分布函数和径向分布函数评估了 NAG 与溶剂分子之间的相互作用，并通过聚类分析揭示了 NAG 在水溶液中的优先构象。从正则模态分析的结果可知，溶剂对 NAG 的结构波动的影响可以反映在特定发色团的振动特征中，因此我们可以根据特定基团的分子结构与振动频率之间的构建相关性，借助振动特征来评估分子结构。
