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Nitrogenase Structure and Function Relationships by Density Functional Theory

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Nitrogen Fixation

Part of the book series: Methods in Molecular Biology ((MIMB,volume 766))

Abstract

Modern density functional theory has tremendous potential with matching popularity in metalloenzymology to reveal the unseen atomic and molecular details of structural data, spectroscopic measurements, and biochemical experiments by providing insights into unobservable structures and states, while also offering theoretical justifications for observed trends and differences. An often untapped potential of this theoretical approach is to bring together diverse experimental structural and reactivity information and allow for these to be critically evaluated at the same level. This is particularly applicable for the tantalizingly complex problem of the structure and molecular mechanism of biological nitrogen fixation. In this chapter we provide a review with extensive practical details of the compilation and evaluation of experimental data for an unbiased and systematic density functional theory analysis that can lead to remarkable new insights about the structure–function relationships of the iron–sulfur clusters of nitrogenase.

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  1. Department of Chemistry and Biochemistry, Astrobiology Biogeochemistry Research Center, Montana State University, Bozeman, MT, 59717, USA

    Travis V. Harris & Robert K. Szilagyi

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Correspondence to Travis V. Harris .

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  1. , Dept Molecular Biology & Biochemistry, University of California, Irvine, Irvine, 92697, California, USA

    Markus W. Ribbe

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Harris, T.V., Szilagyi, R.K. (2011). Nitrogenase Structure and Function Relationships by Density Functional Theory. In: Ribbe, M. (eds) Nitrogen Fixation. Methods in Molecular Biology, vol 766. Humana Press. https://doi.org/10.1007/978-1-61779-194-9_18

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