Unraveling the enigmatic mechanism of L-asparaginase II with QM/QM calculations.

  title={Unraveling the enigmatic mechanism of L-asparaginase II with QM/QM calculations.},
  author={Diana S Gesto and N. M. F. S. A. Cerqueira and Pedro Alexandrino Fernandes and Maria Jo{\~a}o Ramos},
  journal={Journal of the American Chemical Society},
  volume={135 19},
In this paper, we have studied the catalytic mechanism of L-asparaginase II computationally. The reaction mechanism was investigated using the ONIOM methodology. For the geometry optimization we used the B3LYP/6-31G(d):AM1 level of theory, and for the single points we used the M06-2X/6-311++G(2d,2p):M06-2X/6-31G(d) level of theory. It was demonstrated that the full mechanism involves three sequential steps and requires the nucleophilic attack of a water molecule on the substrate prior to the… CONTINUE READING


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