Recent developments of the quantum chemical cluster approach for modeling enzyme reactions

@article{Siegbahn2009RecentDO,
  title={Recent developments of the quantum chemical cluster approach for modeling enzyme reactions},
  author={P. Siegbahn and F. Himo},
  journal={JBIC Journal of Biological Inorganic Chemistry},
  year={2009},
  volume={14},
  pages={643-651}
}
  • P. Siegbahn, F. Himo
  • Published 2009
  • Chemistry, Medicine
  • JBIC Journal of Biological Inorganic Chemistry
The quantum chemical cluster approach for modeling enzyme reactions is reviewed. Recent applications have used cluster models much larger than before which have given new modeling insights. One important and rather surprising feature is the fast convergence with cluster size of the energetics of the reactions. Even for reactions with significant charge separation it has in some cases been possible to obtain full convergence in the sense that dielectric cavity effects from outside the cluster do… Expand
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