Conformational analysis on segments of charged polysaccharides. The case of hyaluronic acid dimer and chondrosine

被引：9

作者：

Miertus, S

Bella, J

Toffanin, R

Matulova, M

Paoletti, S

机构：

[1] UNIDO, ICS, INT INST CHEM, AREA RIC, I-34012 TRIESTE, ITALY

[2] UNIV TRIESTE, DIPARTIMENTO BIOCHIM BIOFIS & CHIM MACROMOL, I-34127 TRIESTE, ITALY

[3] INST DRUG RES, MODRA, SLOVAKIA

[4] SLOVAK ACAD SCI, INST CHEM, BRATISLAVA 84238, SLOVAKIA

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1997年 / 395卷

关键词：

charged polysaccharides; chondrosine; conformational analysis; hyaluronic acid dimer;

D O I：

10.1016/S0166-1280(96)04867-1

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：

The conformations of two differently charged carbohydrate systems, namely hyaluronic acid dimer and chondrosine, were studied by various methods of molecular modelling, The effects of protonation, ionization, solvent polarity and the presence of counter-ions on the conformational behaviour were evaluated. Two different generic force fields (CVFF and DII) and different methodologies (grid search, Monte Carlo, quenched molecular dynamics) were adopted for the search of stable conformers and conformational space. Data obtained from molecular modelling were compared with those derived from one-dimensional nuclear Overhauser spectroscopy. (NOESY) experiments. (C) 1997 Elsevier Science B.V.

引用

页码：437 / 449

页数：13

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