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Manoj Kumar, Wlodzimierz Galezowski and Pawel M. Kozlowski Computational modeling of standard reduction potentials of B12 cofactors International Journal of Quantum Chemistry 113

Version of Record online: 22 MAY 2012 | DOI: 10.1002/qua.24155

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The cleavage of the Co–C bond constitutes the key catalytic step of B12-dependent enzymes containing cobalamins as cofactor. As the weakening of that bond is related to the one-electron reduction of the cofactor, it becomes fundamental to achieve a detailed understanding of the redox properties of such enzymes. DFT calculations find the reduction potential of cobalamins to be directly correlated with the energy of their lowest unoccupied molecular orbitals.

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