The Activation of Coenzyme B12 (CROSBI ID 580151)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa
Podaci o odgovornosti
Smith, David M. ; Bucher, Denis ; Sandala, Gregory M. ; Durbeej, Bo ; Radom, Leo
engleski
The Activation of Coenzyme B12
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 analysing 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.
Adenosylcobalamin; B12; CPMD; Enzyme Catalysis
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Podaci o prilogu
220-220.
2011.
objavljeno
Podaci o matičnoj publikaciji
Invited Lectures of the Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists
Podaci o skupu
The Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists
pozvano predavanje
16.07.2011-22.07.2011
Santiago de Compostela, Španjolska