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Title

Mechanism of Nitrate Reduction by Desulfovio desulfuricans Nitrate Reductase - A Theoretical Investigation

Authors
Leopoldini, Monica
Russo, Nino
Toscano, Marirosa
Dulak, Marcin
Published in Chemistry - A European Journal. 2006, vol. 12, no. 9, p. 2532-2541
Abstract The oxidative half-reaction of oxygen atom transfer from nitrate to an MoIV complex has been investigated at various levels of theory. Two models have been used to simulate the enzyme active site. In the second, more advanced model, additional amino acid residues capable of significantly affecting the catalytic efficiency of the enzyme were included. B3LYP/6-31+G*, ONIOM, and orbital-free embedding approaches have been used to construct the potential energy profile and to qualitatively compare the results of a QM/MM study with those obtained by a full quantum mechanical strategy. The study has confirmed the utility of the orbital-free embedding method in the description of enzymatic processes
Keywords Density functional calculationsEnzyme modelsNitrate reductaseONIOMOrbital-free embedding
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Research group Groupe Wesolowski
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LEOPOLDINI, Monica et al. Mechanism of Nitrate Reduction by Desulfovio desulfuricans Nitrate Reductase - A Theoretical Investigation. In: Chemistry - A European Journal, 2006, vol. 12, n° 9, p. 2532-2541. https://archive-ouverte.unige.ch/unige:3284

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Deposited on : 2009-09-21

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