Naslov
Subtle Differences with Important Consequences in Enzymatic Diol Dehydration

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

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

Izvornik
The 5th Central European Conference – Chemistry towards Biology. Book of Abstracts / Abramić, Marija ; Maksić, Zvonimir ; Salopek-Sondi, Branka ; Tomić, Sanja ; Vianello, Robert - Zagreb : Institut Ruđer Bošković, 2010, 53-53

ISBN
978-953-6690-83-1

Skup
The 5th Central European Conference – Chemistry towards Biology.

Mjesto i datum
Primošten, Hrvatska, 08.09.2010. - 11.09.2010

Vrsta sudjelovanja
Pozvano predavanje

Vrsta recenzije
Nije recenziran

Ključne riječi
B12; Diols; Dehydration; Enzymes

Sažetak
The microbial dehydration of 1, 2-diols is important for several reasons. On one hand, this process enables certain types of bacteria to utilize these chemicals for metabolic purposes. On the other hand, chemical industry has found a novel way to use this process to generate 1, 3-propanediol, for environmentally friendly textile production. In both contexts, a better understanding of the mechanism is desirable. This contribution will outline recent computational investigations aimed at understanding both the fundamental mechanism of action as well as the inactivation of the enzymatic dehydration systems. Our approach combines modern quantum chemical tools, to accurately model the chemical transformations, with a classical molecular mechanical description of the surrounding protein. The calculations have revealed several subtle differences between closely related enzymes that have important consequences on the final outcomes of the reactions.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Biologija

POVEZANOST RADA