“…Various experimental studies have focused on understanding the microstructure and the underlying nanostructure of starch from the granules (on the scale of several micrometers) down to growth rings (with length of around 0.1 μm), blocklets, and crystalline and amorphous lamellae (of characteristic size 8–11 nm). − The majority of these studies have also revealed key links of the structure to its functional properties such as the gelatinization mechanism ,,, or sensory attributes . Further investigation of starch at the molecular scale has provided a detailed description of the structure and organization of the main amylose (e.g., molecular weight distribution, single and double helical structure) and amylopectin (e.g., unit chain distribution and organization into clusters) components . In support of accompanying experimental data, molecular simulations can provide further insight in the molecular scale structure and physical properties of a material. , So far, computational studies have focused mainly on simulations of low molecular weight amylose chains in solution. − These include mostly studies of conformation, flexibility and dynamics of disaccharides in water − and in the presence of lipids or oligomer chain conformational properties .…”