Amylose folding under the influence of lipids

The molecular dynamics simulation technique was used to study the folding and complexation process of a short amylose fragment in the presence of lipids. In aqueous solution, the amylose chain remains as an extended left-handed helix. After the addition of lipids in the system, however, we observe spontaneous folding of the amylose chain into a helical structure, with helical pitch and hydrogen bond network compatible with the V-amylose structure observed in X-ray experiments. Our results suggest that under the influence of external non polar ligands, the conformation of amylose undergoes a transition from an extended to a V-amylose structure in line with experimental evidence.

Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slideHighlights► Amylose dynamics is affected by solvent polarity. ► Fast folding into V-amylose is observed in non polar solvents. ► V-Amylose folding is also observed by interacting with lipids.