Computational methodologies have immense potential to delineate the dynamic conformations of glycoconjugates including gangliosides, thereby characterizing the conformational adaptability of their glycans upon interacting with various target proteins. Replica-exchange molecular dynamics simulations have been employed to effectively explore the vast conformational spaces of large, branched carbohydrate moieties. When experimentally validated using NMR, molecular simulations can provide dynamical views of molecular recognition events involving the ganglioside glycans.
Keywords: Conformational analysis; GLYCAM; Molecular dynamics simulation; NMR.