Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Atom Tunneling in the Hydroxylation Process of
  Taurine/$\alpha$-Ketoglutarate Dioxygenase Identified by Quantum
  Mechanics/Molecular Mechanics Simulations   TauD dioxygenase is one of the most studied $\alpha$-ketoglutarate dependent
dioxygenases ($\alpha$KGDs), involved in several biotechnological applications.
We investigated the key step in the catalytic cycle of the $\alpha$KGDs, the
hydrogen transfer process, by a QM/MM approach (B3LYP/CHARMM22). Analysis of
the charge and spin densities during the reaction demonstrates that a concerted
mechanism takes place, where the H atom transfer happens simultaneously with
the electron transfer from taurine to the Fe=O cofactor. We found quantum
tunneling of the hydrogen atom to increase the rate constant by a factor of 40
at 5\textcelsius{}. As a consequence a quite high KIE value of close to 60 is
obtained, which is consistent with the experimental value.

36
The categories of this paper are: cmp-lg
37
The categories of this paper are: supr-con
1
The categories of this paper are: cs
34
The categories of this paper are: chem-ph
9
The categories of this paper are: nlin
29
The categories of this paper are: funct-an
35
The categories of this paper are: mtrl-th
28
The categories of this paper are: alg-geom
24
The categories of this paper are: dg-ga
22
The categories of this paper are: chao-dyn
27
The categories of this paper are: comp-gas
15
The categories of this paper are: nucl-ex
26
The categories of this paper are: bayes-an
18
The categories of this paper are: econ
23
The categories of this paper are: solv-int
2
The categories of this paper are: math