QM Cluster or QM/MM in Computational Enzymology: The Test Case of LigW-Decarboxylase

  title={QM Cluster or QM/MM in Computational Enzymology: The Test Case of LigW-Decarboxylase},
  author={Mario Prejan{\`o} and T. Marino and N. Russo},
  journal={Frontiers in Chemistry},
  • Mario Prejanò, T. Marino, N. Russo
  • Published 2018
  • Chemistry, Medicine
  • Frontiers in Chemistry
  • The catalytic mechanism of the decarboxylation of 5-carboxyvanillate by LigW producing vanillic acid has been studied by using QM cluster and hybrid QM/MM methodologies. In the QM cluster model, the environment of a small QM model is treated with a bulky potential while two QM/MM models studies include partial and full protein with and without explicitly treated water solvent. The studied reaction involves two sequential steps: the protonation of the carbon of the 5-carboxy-vanillate substrate… CONTINUE READING
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