A semi-empirical molecular orbital scheme to study electron transfer in iron-sulphur proteins.
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.
Sundararajan
M
M
School of Chemistry, University of Manchester, Manchester M13 9PL, UK.
McNamara
J P
JP
Mohr
M
M
Hillier
I H
IH
Wang
H
H
D004583:Electrons; D006864:Hydrogenase / Q000737:chemistry*; D007506:Iron-Sulfur Proteins / Q000737:chemistry*
D007506:Iron-Sulfur Proteins; C043296:nickel-iron hydrogenase; D006864:Hydrogenase