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