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An Elusive Radical Intermediate in the Coenzyme-B12-Mediated Reactions (CROSBI ID 605775)

Prilog sa skupa u zborniku | sažetak izlaganja sa skupa

Smith, David M ; Bucher, Denis ; Sandala, Gregory M ; Durbeej, Bo ; Radom, Leo An Elusive Radical Intermediate in the Coenzyme-B12-Mediated Reactions // From Solid State To BioPhysics VI - 'From Basic To Life Sciences'. 2012

Podaci o odgovornosti

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

engleski

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

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.

Coenzyme B12; QM/MM

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Podaci o prilogu

2012.

objavljeno

Podaci o matičnoj publikaciji

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

Podaci o skupu

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

ostalo

09.06.2012-16.06.2012

Cavtat, Hrvatska

Povezanost rada

Kemija