Manoj Kumar, Wlodzimierz Galezowski and Pawel M. Kozlowski Computational modeling of standard reduction potentials of B12 cofactors International Journal of Quantum Chemistry 113
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.
Complete the form below and we will send an e-mail message containing a link to the selected article on your behalf