The application of simulated annealing to the conformational analysis of disaccharides Original Research Article

Limitations in experimental measurements complicate the investigations of biologically important disaccharides. Previous computational studies of disaccharides have been very CPU intensive. The application of simulated annealing to conformational space studies of disaccharides is shown to decrease the computational effort by more than an order of magnitude. At the same time this approach produces a more accurate description of the conformational space particularly in the high energy regions. The method is demonstrated on the biologically important GlcNac-β-(1-4)-GlcNac disaccharide and can be easily translated for application to other carbohydrates or related molecules. The energy surface E(Π, ψ) for the GlcNac-β-(1-4)-GlcNac disaccharide which is a function of the glycosidic linkage is analysed and compared to a similar surface generated by the standard computationally more intense exhaustive search method.