A molecular dynamics investigation on the occurrence of helices in polygalacturonic acid

Partially esterified polygalacturonic acid is the main component of pectin in higher plants. It constitutes the mucilaginous soil-root interface and acts as an accumulation phase or nutrients, being an important media for the diffusion of ions towards the root absorbing cells. The carboxylic groups and their methyl esters markedly affect the ability of the pectin molecules to brium and the intermolecular interactions of a system constituted by two polygalacturonic acid chains, each formed by 24 units of galacturonic acid. The results suggest that, as evidenced for other polysaccharides, a helix based structure could be proposed for the polygalacturonic acid chains. (C) 1997 Elsevier Science B.V.