摘要
用分子力学计算络合物Ba[Co(EDTA)]_2·6H_2O的分子结构。从而为含Co(Ⅲ)-氮,氧原子配位健的钴-蛋白质络合物分子建立适当的分子力学力场和相应的力场参数。
The molecular structure of the Ba[Co(EDTA)]_2·6H_2O has been calculated withmolecular mechanics(MM2). A suitable molecular mechanics field for cobalt-proteincomplexs containing Co(Ⅲ)-N and Co(Ⅲ)-O coordinated bonds has been developed andthe related molecular parameters have also been suggested.
基金
国家自然科学基金
关键词
钡
EDTA
钴络合物
分子结构
molecular structure
cobalt complexes
molecular mechanics
