title: A tree-step computational approach to simplify conformational determination of cellobiose and lactose.
abstract: 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.
authors.affiliation: Institute of Photo-Biophysics, Physics and Electronics Department, Henan University, 475004 Kaifeng, China. Electronic address: dongchen@henu.edu.cn.
authors.forename: Dong
authors.initials: D
authors.lastname: Chen
authors.affiliation: Institute of Photo-Biophysics, Physics and Electronics Department, Henan University, 475004 Kaifeng, China.
authors.forename: Zhichao
authors.initials: Z
authors.lastname: Wei
authors.affiliation: Institute of Photo-Biophysics, Physics and Electronics Department, Henan University, 475004 Kaifeng, China.
authors.forename: Yuheng
authors.initials: Y
authors.lastname: Yao
authors.affiliation: Institute of Photo-Biophysics, Physics and Electronics Department, Henan University, 475004 Kaifeng, China. Electronic address: boliu@henu.edu.cn.
authors.forename: Bo
authors.initials: B
authors.lastname: Liu
mesh_terms: D000465:Algorithms; D002236:Carbohydrate Conformation; D002475:Cellobiose / Q000737:chemistry*; D006860:Hydrogen Bonding; D007785:Lactose / Q000737:chemistry*; D008958:Models, Molecular; D014732:Vibration
chemical_list: D002475:Cellobiose; D007785:Lactose
keywords: Cellobiose; Conformational determination; Lactose; Quantum mechanical calculation; Tree-step computational approach