A molecular dynamics (MD) experiment was carried on a system consisting of two fragments of polygalacturonic acid, each comprising six monomeric units and six calcium ions. The results are consistent with the experimental evidence of formation of Ca-polygalacturocate organized clusters. Moreover, the MD run provided evidence that the polymer chains organize in such a way that only the carboxylic groups are involved in the Ca2+ binding. The Ca2+ ions move inside channels formed by the polygalacturonic acid units with the carboxylic groups pointing towards the inner side of the channels.
A molecular dynamics (MD) experiment was carried on a system consisting of two fragments of polygalacturonic acid, each comprising six monomeric units and six calcium ions. The results are consistent with the experimental evidence of formation of Ca-polygalacturocate organized clusters. Moreover, the MD run provided evidence that the polymer chains organize in such a way that only the carboxylic groups are involved in the Ca2+ binding. The Ca2+ ions move inside channels formed by the polygalacturonic acid units with the carboxylic groups pointing towards the inner side of the channels.
Molecular dynamics study of Ca-polygalacturonate clusters / Manunza, Bruno Mario Luigi; Deiana, Salvatore Andrea; Gessa, C.. - In: JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM. - ISSN 0166-1280. - 368:(1996), pp. 27-29.
Molecular dynamics study of Ca-polygalacturonate clusters
MANUNZA, Bruno Mario Luigi;DEIANA, Salvatore Andrea;
1996-01-01
Abstract
A molecular dynamics (MD) experiment was carried on a system consisting of two fragments of polygalacturonic acid, each comprising six monomeric units and six calcium ions. The results are consistent with the experimental evidence of formation of Ca-polygalacturocate organized clusters. Moreover, the MD run provided evidence that the polymer chains organize in such a way that only the carboxylic groups are involved in the Ca2+ binding. The Ca2+ ions move inside channels formed by the polygalacturonic acid units with the carboxylic groups pointing towards the inner side of the channels.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
