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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 complex Ba [Co (EDTA)] _2 · 6H_2O was calculated by molecular mechanics. The appropriate molecular mechanics force field and corresponding force field parameters are established for the cobalt - protein complexes containing Co (Ⅲ) - nitrogen and oxygen atoms.