Ab initio molecular simulations on specific interactions between amyloid beta and monosaccharides

► We investigate specific interactions between amyloid β Aβ (1-42) and sugar. ► Two types of Aβ structures are constructed based on NMR structures. ► Stable structure of the solvated complex of Aβ with sugar is obtained. ► The β-sheet Aβ binds sugars more strongly than the α-helix Aβ. ► Sugar V composed of three SO3− groups binds most strongly to the β-sheet Aβ.