Naslov
A Computational Investigation Of Glycerol Dehydration: To B12 Or Not To B12

Autori
Kovačević, Borislav ; Barić, Danijela ; Sandala, Gregory M. ; Sandala, Radom, Leo ; Smith, David M.

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

Izvornik
XXI. Hrvatski skup kemičara i kemijskih inženjera Knjiga sažetaka / Novak, Predrag : Pičuljan, Katarina : Smolec, Sonja - Zagreb : Petrokemija Kutina, 2009, 47-47

ISBN
978-953-6894-38-3

Skup
XXI. Hrvatski skup kemičara i kemijskih inženjera

Mjesto i datum
Trogir, Hrvatska, 19.04.2009. - 22.04.2009

Vrsta sudjelovanja
Pozvano predavanje

Vrsta recenzije
Nije recenziran

Ključne riječi
QM/MM; glycerol dehydration

Sažetak
Glycerol is known to play a vital role in prokaryotes and eukaryotes alike by way of its action as an energy source, its ability to control osmotic activity, and its cryoprotective properties. A vital step in glycerolipid metabolism, for example, is the dehydration of glycerol to form 3-hydroxypropionaldehyde. This step has been traditionally thought to be exclusively dependent on Coenzyme B12. Recently, however, a B12-independent enzyme system has been discovered in which glycerol is dehydrated with the assistance of an Fe-S cluster that effects the reductive cleavage of S-adenosylmethionine (SAM). In this contribution, results from a computational investigation of the mechanistic aspects of this reaction will be presented. Particular focus will be placed on the substrate transformation in the B12-dependent and B12-independent systems. The significance of the similarities and differences between the two biological dehydration strategies will be discussed.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija, Biologija

POVEZANOST RADA