Flavin enzymes: molecular orbital calculations.
Molecular orbital calculations were obtained for one hundred and forty-four versions of the flavin group contained in oxidase enzymes. Ten different structures were considered and the results indicate that the flavin group changes its identity from a pi electron acceptor to a pi electron donor after reduction occurs, regardless of the inductive effect of the attached protein. Furthermore, the calculations suggest both the site for reduction and the mechanism by which it proceeds.
Carper
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Department of Chemistry, Texas A&M University, College Station, Texas, U.S.A.
Freeland
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Duke
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