English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

TauD dioxygenase is one of the most studied $\alpha$-ketoglutarate dependentdioxygenases ($\alpha$KGDs), involved in several biotechnological applications.We investigated the key step in the catalytic cycle of the $\alpha$KGDs, thehydrogen transfer process, by a QM/MM approach (B3LYP/CHARMM22). Analysis ofthe charge and spin densities during the reaction demonstrates that a concertedmechanism takes place, where the H atom transfer happens simultaneously withthe electron transfer from taurine to the Fe=O cofactor. We found quantumtunneling of the hydrogen atom to increase the rate constant by a factor of 40at 5\textcelsius{}. As a consequence a quite high KIE value of close to 60 isobtained, which is consistent with the experimental value.

the journal of physical chemistry. b

Atom Tunneling in the Hydroxylation Process of  Taurine/$\alpha$-Ketoglutarate Dioxygenase Identified by Quantum  Mechanics/Molecular Mechanics Simulations