Molecular Modelling of Helix Stability in Carrageenans

Abstract

Molecular models of disaccharides, and single and double helices up to eight monomers in length have been constructed of the two types of glycosidic linkage in the carrageenan chain. These links are a galactose to anhydrogalactose link (GA link), and an anhydrogalactose to galactose link (AG link). These models are also based on κ-carrageenan, which contains a 4-sulphate galactose ring. The effects of the sulphate groups on the conformation of the helices may be seen by the angles of $ϕ$ and ψ explored during the simulations by the AG and GA linkages. It has been observed that the molecule can explore a greater area of conformational space about the GA link than the AG link. This could be due to steric hindrance caused by the bulky sulphate group near the AG link. The sulphate group is further away from the GA link than from the AG link, and this may provide a possible explanation for the relatively unhindered movement about the GA link compared to the AG link. The results have also shown that the conformational space for the AG linkages, as well as the GA linkages vary between different lengths of the polysaccharide chain. Single helix models show little stability in molecular dynamics simulation, whereas the eight monomer double helix model is more stable than a six monomer double helix model.