Proton tunneling in aromatic amine dehydrogenase is driven by a short-range sub-picosecond promoting vibration: consistency of simulation and theory with experiment.

@article{Johannissen2007ProtonTI,
  title={Proton tunneling in aromatic amine dehydrogenase is driven by a short-range sub-picosecond promoting vibration: consistency of simulation and theory with experiment.},
  author={Linus O. Johannissen and Sam Hay and Nigel S. Scrutton and Michael J. Sutcliffe},
  journal={The journal of physical chemistry. B},
  year={2007},
  volume={111 10},
  pages={2631-8}
}
Hydrogen transfer, an essential component of most biological reactions, is a quantum problem. However, the proposed role of compressive motion in promoting enzymatic H-transfer is contentious. Using molecular dynamics simulations and density functional theory (DFT) calculations, we show that, during proton tunneling in the oxidative deamination of tryptamine catalyzed by the enzyme aromatic amine dehydrogenase (AADH), a sub-picosecond promoting vibration is inherent to the iminoquinone… CONTINUE READING