ISBN: 978-83-60043-10-3 - eurobic9

Eurobic9, 2-6 September, 2008, Wrocław, Poland
SL27. Combined Theoretical and Experimental Studies of the Reaction
Intermediates in the TauD Enzyme
F. Neese
Inst. for Physical and Theoretical Chemistry, University of Bonn, Wegelerstrassee 12, 53115, Bonn, Germany
e-mail: theochem@thch.uni-bonn.de
Combined Theoretical and Experimental Studies of the Reaction Intermediates in the TauD Enzyme Shengfa Ye,
Carsten Krebs, Martin Bollinger, Frank Neese High-valent iron sites play a fundamental role in bioinorganic
chemistry as reaction intermediate in heme- and nonheme iron enzymes. To elucidate their geometric and
electronic structure and function is therefore a key in understanding the reaction mechanisms of these enzymes.
In recent years, we have – in close collaboration with our experimentally working project partners - studied a
variety of mono- and dinuclear iron sites in proteins and model complexes. The lecture will stress the impact of
the combination of quantum chemistry and spectroscopy for the elucidation of the structures of short lived
intermediates that are not amenable to crystallographic studies.
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