engleski

Computational Investigations of Enzyme Mechanisms: An Application to the Dehydration of 1, 2-Diols

The biological dehydration of 1, 2-diols 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 QM/MM 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.

Enzyme catalysis; QM/MM; coenzyme B12

Rad je kao pozvano predavanje prezentiran i na skupovima: a) 18th Triennial Congress of the World Association of Theoretical and Computational Chemists, održanom od 14.-19. 09. 2008., Sydney, Australija, objavljen u knjizi sažetaka "The Eighth Triennial Congress of the World Association of Theoretical and Computational Chemists : WATOC 08 : Book of Abstracts", b) "The International Conference on the Theory and Applications of Computational Chemistry in 2008", održanom od 23.-27.09.2008., Shanghai, Kina i objavljen u knjizi sažetaka "The International Conference on the Theory and Applications of Computational Chemistry in 2008 : TACC2008 : Book of Abstracts".