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化学学报
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化学学报 ›› 2000, Vol. 58 ›› Issue (12): 1529-1533. 上一篇    下一篇

研究论文

铁硫蛋白活性中心铁硫簇的对称性破缺密度泛函 计算

黎健   

  1. Department of Chemistry and Biophysics, Texas;Biotechnology Corporation, 7000 Fannin Street, houston,;Texas 77030, USA and Department of molecular Biology;TPC-15, The Scripps Research Institute, 10550 N. Torrey;Pines Road, La Jolla, California 92073, U. S.A
  • 发布日期:2000-12-15

Calculation of iron-sulfur clusters in FeS protein active sites by broken symmetry density functional method

Li Jian   

  • Published:2000-12-15

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被引次数

31 | 6

应用密度泛函方法(DFT)计算了铁硫金属蛋白中的铁硫簇[Fe~2S~2(SCH~3)~4]^2^-，[Fe~3S~4(SCH~3)~3]^2^-以及[Fe~4S~4(SCH~3)~4]^2^-的几何参数和磁偶合性质。采用对称性破缺态(BS)来描述Fe－Fe自旋偶合。计算结果表明：采用高自旋态(HS)计算的Fe－Fe间距与实验值有较大偏差，而由BS方法所计算的Fe－Fe间距与晶体结构测定数据相吻合。根据HS态和BS态的能量，计算了体系的海森堡偶合参数J，计算结果也较为接近实验估算值。

关键词: 密度泛函理论, 铁化合物, 硫化合物, 簇合物, 耦合反应, 金属蛋白

Density functional theory (DFT) has been used to calculate geometies and magnetic properties of iron-sulfur clusters [Fe~2S~2(SCH~3)~4]^2^- , [Fe~3S~4(SCH~3)~3]^2^- and [Fe~4S~4(SCH~3)~4]^2^- in the active sites of FeS proteins. The Fe－Fe spin coupling is described by a broken symmetry (BS) state. the calculations show that the Fe－Fe distances obtained from high spin state (HS) are deviated from the experimental values significantly, whereas the Fe－Fe distances obtained by BS method are in good agreement with crystal structure data. Based on the energies of HS and BS states, Heisenberg coupling constan J of these clusters can be estimated and the calulated J values compare fairly well with the experimental data.

Key words: IRON COMPOUNDS, SULFUR COMPOUNDS, COUPLING REACTION, METALLOPROTEIN

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