کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1388482 | 1500850 | 2015 | 7 صفحه PDF | دانلود رایگان |
• Building trees of cellobiose and lactose are established.
• The IR vibration signatures are agreeable to the experimental results.
• Two conformers are first predicted here.
• A tree-step computational approach can simplify the conformational determination.
Great theoretical attentions have been paid on the conformational preference of individual molecular building blocks of carbohydrates because it is helpful for assignments of the experimental signals and explorations of the biological implications. A tree-step approach is applied here to simplify the conformational determination of phenyl β-cellobioside and benzyl β-lactoside, for which 35 and 23 initial structures are built, respectively. After the high-level calculations, low-energy conformers are determined and then compared with previous experimental and theoretical results. The low-energy conformers are reconstructed in our work for both cellobiose and lactose and the results show a quantitative agreement between the experimental signature and the predicted IR vibration assignment. In addition, two low-energy conformers, which are predicted in our work, have not been reported by the previous work using the traditional method. The tree-step computational approach provides an alternative timesaving and accurate method to focus on determining the preferred conformations of disaccharides.
Figure optionsDownload as PowerPoint slide
Journal: Carbohydrate Research - Volume 401, 12 January 2015, Pages 51–57