Predicting the Structures and Properties of Biochemical Electron Transfer Intermediates
Fowkes, Melissa; Boesch, Scott; Wheeler, Ralph A.
Department of Chemistry and Biochemistry
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.