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.
1996
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.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11388/45106
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