Quantum chemical modeling of Co-C bond activation in B12-dependent enzymes

Recent progress in computational modeling of the catalytic activation of cobalt-carbon bond cleavage shows that quantum chemical calculations could be an important part of coenzyme B-12 research. Particular emphasis has been placed on density functional theory, which is now emerging as a powerful too[ to elucidate the electronic structure and spectroscopic properties of the active sites of metalloenzymes.