Mutter Shaun T, Zielinski François, Johannessen Christian, Popelier Paul L A, Blanch Ewan W
Manchester Institute of Biotechnology and School of Chemistry, University of Manchester , 131 Princess Street, Manchester, M1 7DN, Great Britain.
Department of Chemistry, University of Antwerp , Groenenborgerlaan 171, 2020 Antwerp, Belgium.
J Phys Chem A. 2016 Mar 24;120(11):1908-16. doi: 10.1021/acs.jpca.6b00358. Epub 2016 Mar 10.
The Raman optical activity spectra of the epimers β-D-glucose and β-D-galactose, two monosaccharides of biological importance, have been calculated using molecular dynamics combined with a quantum mechanics/molecular mechanics approach. Good agreement between theoretical and experimental spectra is observed for both monosaccharides. Full band assignments have been carried out, which has not previously been possible for carbohydrate epimers. For the regions where the spectral features are opposite in sign, the differences in the vibrational modes have been noted and ascribed to the band sign changes.
使用分子动力学结合量子力学/分子力学方法，计算了两种具有生物学重要性的单糖——差向异构体β-D-葡萄糖和β-D-半乳糖的拉曼光学活性光谱。两种单糖的理论光谱与实验光谱均呈现出良好的一致性。已经完成了完整的谱带归属，这在以前对于碳水化合物差向异构体来说是不可能的。对于光谱特征符号相反的区域，已经注意到振动模式的差异，并将其归因于谱带符号的变化。
