engleski

A QM/MM Insvestigation of Enzymatic Diol Dehydration

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.

B12; Diols; Dehydration; Enzymes

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