Computational studies on oxidative mechanism of nirtrate reductase.

The reduction of nitrate to nitrite is the important reaction in nitrogen cycle that has been carried out by metallo-enzymes that has unique non-standard metal-dithiolene cofactor in active site with Mo/W at the centre. The oxidation reactions mechanism have been studied using DFT methods inorder to understand the most favorable reaction pathway with Mo and W at the centre. The studies will suggest the plausible reaction pathways and the effect of centre metal atoms in the nitrate to nitrite conversion. [ABSTRACT FROM AUTHOR]