Molecular dynamics study of Ca-polygalacturonate clusters

被引：0

作者：

Manunza, B ^{[1
]}

Deiana, S ^{[1
]}

Gessa, C ^{[1
]}

机构：

[1] UNIV BOLOGNA, IST CHIM AGR, I-20142 BOLOGNA, ITALY

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1996年 / 368卷

关键词：

Ca-polygalacturonate; cluster; molecular dynamics;

D O I：

暂无

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：27 / 29

页数：3

共 50 条

[11] Interaction of Ca2+ and Na+ ions with polygalacturonate chains: a molecular dynamics study
B. Manunza
S Deiana
M Pintore
C Gessa
Glycoconjugate Journal, 1998, 15 : 297 - 300
[12] CA-POLYGALACTURONATE AS A MODEL FOR A SOIL-ROOT INTERFACE .2. FIBRILLAR STRUCTURE AND COMPARISON WITH NATURAL ROOT MUCILAGE
GESSA, C
DEIANA, S
PLANT AND SOIL, 1992, 140 (01) : 1 - 13
[13] Activity of myrosinase from Sinapis alba seeds immobilized into Ca-polygalacturonate as a simplified model of soil-root interface mucigel
Braschi, Ilaria
Leoni, Onofrio
Cinti, Susanna
Palmieri, Sandro
Gessa, Carlo Emanuele
PLANT AND SOIL, 2011, 339 (1-2) : 209 - 218
[14] Activity of myrosinase from Sinapis alba seeds immobilized into Ca-polygalacturonate as a simplified model of soil-root interface mucigel
Ilaria Braschi
Onofrio Leoni
Susanna Cinti
Sandro Palmieri
Carlo Emanuele Gessa
Plant and Soil, 2011, 339 : 209 - 218
[15] Slow water dynamics in polygalacturonate hydrogels revealed by NMR relaxometry and molecular dynamics simulation
Bodart, Philippe R.
Fouilloux, Pierre
Rachocki, Adam
Lerbret, Adrien
Karbowiak, Thomas
Assifaoui, Ali
CARBOHYDRATE POLYMERS, 2022, 298
[16] Coalescence of metallic clusters: a study by molecular dynamics
Mazzone, AM
PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 2000, 80 (01): : 95 - 111
[17] WATER CLUSTERS - MOLECULAR-DYNAMICS STUDY
CHEN, TS
PLUMMER, PLM
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1978, 175 (MAR): : 73 - 73
[18] Oxidation dynamics of nanophase aluminum clusters: A molecular dynamics study
Ogata, S
Campbell, TJ
Tsuruta, K
Nakano, A
Kalia, RK
Vashishta, P
Loong, CK
PHASE TRANSFORMATIONS AND SYSTEMS DRIVEN FAR FROM EQUILIBRIUM, 1998, 481 : 625 - 630
[19] Molecular dynamics study of Tin, Vn and Crn clusters
Boeyuekata, Mustafa
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2007, 6 (01): : 81 - 97
[20] Molecular dynamics study of the freezing of clusters of chalcogen hexafluorides
Kinney, KE
Xu, SM
Bartell, LS
JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (17): : 6935 - 6941

← 1 2 3 4 5 →