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Hybrid quantum mechanical-molecular mechanics (dynamics) were performed on flavin reductase (Fre) and flavodoxin reductase (Fdr), both from Escherichia coli. Each was complexed with riboflavin (Rbf) or flavin mononucleotide (FMN). During 50ps trajectories, the relative energies of the fluorescing state (S 1 ) of the isoalloxazine ring and the lowest charge transfer state (CT) were assessed...
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