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Explores dehalogenation mechanisms in enzymes, suggesting methods for improved reactivity.
) to form the photoproduct. Molecular simulations and docking indicate that these outcomes are governed by substrate orientation, structural configuration, and hydrogen-bonding networks. This bifurcating ET mechanism explains the substituent position effects on reactivity and provides a framework for engineering flavoenzymes for dehalogenative reactions.
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Zhang et al. (2026) studied this question.
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