Naslov
Computational Investigations of Enzyme Mechanisms: An Application to Glycerol Dehydration

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

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

Izvornik
TACC 2008 Book of Abstracts / - , 2008

Skup
The International Conference on The Theory and Applications of Computational Chemistry in 2008 (TACC2008)

Mjesto i datum
Šangaj, Kina, 23.09.2008. - 27.09.2008

Vrsta sudjelovanja
Pozvano predavanje

Vrsta recenzije
Nije recenziran

Ključne riječi
QM/MM; glycerol dehydration

Sažetak
The biological dehydration of 1, 2-diols has been traditionally thought to be exclusively dependent on Coenzyme B12, in a non-REDOX process. 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 and its comparison to the B12-dependent system. 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