On the Conformational Properties of Amylose and Cellulose Oligomers in Solution

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	𝑇/𝐾	Number of counterions	Simulation length/ns
amy_dou_H2O	amy	3633	H2O	313	0	5.5
amy_noHB_dou_H2O	amy hydrogen bonds excluded	3633	H2O	313	0	2.1
amy_met_dou_H2O	amy methylated	3633	H2O	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_H2O_caso	amy	3613	H2O	313	10 Ca^2+, 10 SO4^2−	7
amy_sin_H2O_caso	single-stranded amy	3613	H2O	278/313	10 Ca^2+, 10 SO4^2−	8
cel_sin_H2O_caso	single-stranded cel	3617	H2O	278/313	8 Ca^2+, 8 SO4^2−	10