A semi-empirical molecular orbital scheme to study electron transfer in iron–sulphur proteins. (1st February 2005)

• Record Type: Journal Article
• Authors: Sundararajan, M.; McNamara, J.P.; Mohr, M.; Hillier, I.H.; Wang, H.
• Is Part Of: Biochemical Society transactions. Volume 33:Number 1(2005)
• Page Start: 20
• Page End: 21
• Publication Date: 2005-02-01
• Subjects: density functional theory (DFT) -- electron transfer -- iron-only hydrogenase -- iron–sulphur protein -- PM3 -- rubredoxin; Biochemistry -- Congresses; 572
• DOI: 10.1042/BST0330020
• Languages: English
• ISSNs: 0300-5127

Abstract

Abstract : We describe the use of the semi-empirical molecular orbital method PM3 (parametric method 3) to study the electronic structure of iron–sulphur proteins. We first develop appropriate parameters to describe models of the redox site of rubredoxins, followed by some preliminary calculations of multinuclear iron systems of relevance to hydrogenases.