Computational Investigations of Enzyme Mechanisms: An Application to Glycerol Dehydration (CROSBI ID 550028)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa
Podaci o odgovornosti
Kovačević, Borislav ; Barić, Danijela ; Sandala, Greg M. ; Radom, Leo ; Smith, David M.
engleski
Computational Investigations of Enzyme Mechanisms: An Application to Glycerol Dehydration
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.
QM/MM; glycerol dehydration
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Podaci o prilogu
2008.
objavljeno
Podaci o matičnoj publikaciji
TACC 2008 Book of Abstracts
Podaci o skupu
The International Conference on The Theory and Applications of Computational Chemistry in 2008 (TACC2008)
pozvano predavanje
23.09.2008-27.09.2008
Šangaj, Kina