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Multiscale Modeling Study Of Methanol Oxidation By Ion-Modified Mdh Enzymes, Purnima Kharidehal

Doctoral Dissertations

Enzymes have been considered as molecular electrocatalysts due to their extraordinary characteristics such as their ability to accelerate reactions enormously, to operate under physiological conditions, and to produce fewer by-products during a catalytic reaction. However, enzyme based fuel cells have been reported to have power output and stability limitations, which are restricting the use of this kind of fuel cell to small electronic devices. Methanol dehydrogenase (MDH) is one such enzyme, which oxidizes methanol and other primary alcohols to their corresponding aldehydes. The active site of MDH contains a divalent cation (Ca2+), a co-factor pyrrolo-quinoline quinone (PQQ), several amino acids, …