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.
A semi-empirical molecular orbital scheme to study electron transfer in iron–sulphur proteins
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M. Sundararajan, J.P. McNamara, M. Mohr, I.H. Hillier, H. Wang; A semi-empirical molecular orbital scheme to study electron transfer in iron–sulphur proteins. Biochem Soc Trans 1 February 2005; 33 (1): 20–21. doi: https://doi.org/10.1042/BST0330020
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