engleski

On the mechanism of biological glycerol dehydration using QM/MM techniques

The microbial dehydration of glycerol is important for several reasons. On one hand, this process enables certain types of bacteria to utilize glycerol for metabolic purposes. On the other hand, chemical industry has found a novel way to use this process to generate 1, 3-propanediol, for more environmentally friendly textile production. In both contexts, a better understanding of the mechanism is desirable. This contribution will outline recent QM/MM investigations aimed at understanding both the fundamental mechanism of action as well as the inactivation of the enzymatic dehydration system. In addition to the mechanistic aspects of this specific reaction, the relevance of chemical accuracy in the context of QM/MM calculations will be discussed.

B12; Diols; Dehydration; Enzymes

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