A theoretical model for the active site of nitrogenase

被引：66

作者：

Stavrev, KK

Zerner, MC

机构：

[1] Quantum Theory Project, University of Florida, Gainesville

来源：

CHEMISTRY-A EUROPEAN JOURNAL | 1996年 / 2卷 / 01期

关键词：

enzyme models; iron complexes; molybdenum complexes; nitrogenase; semi-empirical calculations;

D O I：

10.1002/chem.19960020115

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A model for the active site of nitrogenase is suggested and examined by means of the intermediate neglect of differential overlap (INDO) quantum mechanical method. The initial steps of the nitrogen fixation process are discussed within the framework of the present model, and it is shown that of several binding sites, initial location of the nitrogen molecule inside the MoFe cofactor is favored. Possible pathways for electron and proton delivery to the active site are also suggested on the basis of electrostatic potential calculations.

引用

页码：83 / 87

页数：5

共 33 条

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