Predicting
the Structures and Properties of Biochemical Electron Transfer Intermediates
Fowkes, Melissa;
Boesch, Scott; Wheeler, Ralph A.
Department of
Chemistry and Biochemistry
Duquesne University
Quinones, a class of
organic molecules, are important in electron transfer. The para-benzosemiquinone neutral radical is an intermediate between the fully
oxidized quinone and the fully reduced quinol. A variety of quantum chemical methods will be used to
calculate the optimized geometries, vibrational frequencies and modes, and
other properties of this radical
in the gas phase and
with implicit solvent. The computed data will be compared to available
experimental data and methods of detecting the radical in proteins will be suggested.
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