| 초록 |
To determine exo-anomeric and solvation effects on the conformational structure of cellobiose, this study used 1,1-dimethoxyethane(DME) as a simplie analog of cellobiose. The torsion angle derived from the rotation of β-1,4-glycosidic bond in cellobiose was chosen as a variable determining its potential energy. The global and local minimum were found in the condition of vacuum and implicit water. And they were subject to exo-anomeric effect. The local minimum in implicit water was comparatively stable than that in vacuum due to solvation effect. Conformational change from the global minimum to the local minimum would be easier in implicit water than in vacuum. |
