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首页> 外文期刊>Polyhedron: The International Journal for Inorganic and Organometallic Chemistry >Nature of Fe-III-O-2, Fe-II-CO and Fe-III-CN complexes of hemoprotein models
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Nature of Fe-III-O-2, Fe-II-CO and Fe-III-CN complexes of hemoprotein models

机译：血蛋白模型中Fe-III-O-2，Fe-II-CO和Fe-III-CN配合物的性质

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Parametrization of a molecular-mechanics program to include terms specific for 5- and 6-coordinate transition metal complexes results in computer-simulated structures of hemo complexes. The principal new feature peculiar to 5- and 6-coordination is a term that measures the effect of electron-pair repulsion modified by the ligand electronegativity and takes into account the different structural possibilities. The work consists in the modification of program molecular mechanics for 5- and 6-coordination. The model system takes into account the structural differences of the fixing centre in the haemoglobin (Hb) subunits. The customary proximal histidine is added. The macrocycle hemo IX is wholly considered in our model. The calculations show clearly that certain conformations are much more favourable that others for fixing O-2. From the O-2 binding in haemoglobin and myoglobin and in simple Fe porphyrin models it is concluded that the bent O-2 ligand is best viewed as bound superoxide, O-2(-). (C) 2003 Elsevier Science Ltd. All rights reserved. [References: 53]
机译：分子力学程序的参数化包括5和6坐标过渡金属配合物特有的术语，导致计算机模拟的血液配合物结构。 5和6配位所特有的主要新功能是一个术语，它测量由配体电负性修饰的电子对排斥的影响，并考虑了不同的结构可能性。这项工作包括修改5和6协调程序分子力学。该模型系统考虑了血红蛋白（Hb）亚基中固定中心的结构差异。加入常规的近端组氨酸。在我们的模型中完全考虑了大环血液IX。计算清楚地表明，某些构象比其他构象更适合固定O-2。从血红蛋白和肌红蛋白中的O-2结合以及在简单的Fe卟啉模型中得出的结论是，弯曲的O-2配体最好视为结合的超氧化物O-2（-）。 （C）2003 Elsevier ScienceLtd。保留所有权利。 [参考：53]

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