Tautomerization in the UDP-galactopyranose mutase mechanism: a DFT-cluster and QM/MM investigation.

@article{Huang2012TautomerizationIT,
  title={Tautomerization in the UDP-galactopyranose mutase mechanism: a DFT-cluster and QM/MM investigation.},
  author={Wenjuan Huang and James W. Gauld},
  journal={The journal of physical chemistry. B},
  year={2012},
  volume={116 48},
  pages={14040-50}
}
UDP-galactopyranose mutase (UGM) is a key flavoenzyme involved in cell wall biosynthesis of a variety of pathogenic bacteria and hence, integral to their survival. It catalyzes the interconversion of UDP-galactopyranose (UDP-Galp) and UDP-galactofuranose (UDP-Galf); interconversion of the galactose moieties six- and five-membered ring forms. We have synergistically applied both density functional theory (DFT)-cluster and ONIOM quantum mechanics/molecular mechanics (QM/MM) hybrid calculations to… CONTINUE READING