透明质酸钴（II）的分子建模

Molecular modeling of cobalt(II) hyaluronate.

作者信息

Tratar Pirc Elizabeta, Zidar Jernej, Bukovec Peter, Hodoscek Milan

机构信息

University of Ljubljana, Faculty of Chemistry and Chemical Technology, Askerceva 5, SI-1000 Ljubljana, Slovenia.

出版信息

Carbohydr Res. 2005 Sep 5;340(12):2064-9. doi: 10.1016/j.carres.2005.06.018.

DOI:10.1016/j.carres.2005.06.018

PMID:16023623

Abstract

Structural data for complexes of hyaluronic acid and 3d metals(II) of the fourth group of the periodic table are lacking. A combined QM/MM method was used to solve the structure of the first coordination sphere around the cobalt(II) ion. Some available experimental data were compared with the results obtained via computation and were found to be in good agreement. Our results open the way for using molecular modeling to solve the structure of other metal(II) hyaluronates.

摘要

关于透明质酸与元素周期表第四族三维金属（II）配合物的结构数据尚付阙如。采用量子力学/分子力学（QM/MM）组合方法来解析钴（II）离子周围第一配位层的结构。将一些现有的实验数据与通过计算获得的结果进行比较，发现二者吻合良好。我们的研究结果为利用分子建模解析其他金属（II）透明质酸盐的结构开辟了道路。