Table 1: Overview of the performed MD simulations of the different double-stranded (dou) or single-stranded (sin) carbohydrate systems: amylose (amy) and cellulose (cel).

Simulation label Simulated system Number of solvent molecules Solvent Number of counterions Simulation length/ns

amy_dou_ O amy 3633 O 313 0 5.5
amy_noHB_dou_ O amy hydrogen bonds excluded 3633 O 313 0 2.1
amy_met_dou_ O amy methylated 3633 O 313 0 5.5
amy_dou_DMSO amy 937 DMSO 313 0 5.2
amy_met_dou_DMSO amy methylated 937 DMSO 313 0 7
amy_dou_ O_caso amy 3613 O 313 10 , 10 7
amy_sin_ O_caso single-stranded amy 3613 O 278/313 10 , 10 8
cel_sin_ O_caso single-stranded cel 3617 O 278/313 8 , 8 10