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QM/MM metadynamics simulations of the oxidation of UDP‐GlcA catalyzed by BcUGAepi. a) Collective variables used. b) Free‐energy landscape (FEL) obtained from the simulation (isolines at 1 kcal mol−1). c) Representative structures of stationary states along the reaction coordinate. d) Evolution of the main catalytic distances along the minimum free energy pathway (reaction coordinate).
