Naslov
An Elusive Radical Intermediate in the Coenzyme-B12-Mediated Reactions

Autori
Smith, David M ; Bucher, Denis ; Sandala, Gregory M ; Durbeej, Bo ; Radom, Leo

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, ostalo

Izvornik
From Solid State To BioPhysics VI - 'From Basic To Life Sciences' / - , 2012

Skup
From Solid State To BioPhysics VI - 'From Basic To Life Sciences'

Mjesto i datum
Cavtat, Hrvatska, 09.06.2012. - 16.06.2012

Vrsta sudjelovanja
Plenarno

Vrsta recenzije
Nije recenziran

Ključne riječi
Coenzyme B12; QM/MM

Sažetak
Enzymes that rely on coenzyme B12 (5’-deoxyadenosylcobalamin) have generated a great deal of interest in the scientific community. One particular focus has been the activation of the Co–C bond of the coenzyme and its connection to the subsequent hydrogen-atom abstraction from the substrate. In this contribution, we address these issues with a state-of-the-art QM/MM first principles molecular dynamics study of the methylmalonyl-CoA mutase catalysed reaction. Using techniques such as constrained- and meta-dynamics, we evaluate the free energy profiles associated with the initial steps of this reaction. By analyzing the dynamics of the natural cofactor and two dideoxy analogues, we shed new light on the important catalytic effects as well as the way in which the enzyme controls the highly reactive 5’-deoxyadenosyl radical intermediate.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA