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Insights into the mechanism of oxidation of dihydroorotate to orotate catalysed by human class 2 dihydroorotate dehydrogenase: a QM/MM free energy study

2015; Royal Society of Chemistry; Volume: 17; Issue: 27 Linguagem: Inglês

10.1039/c5cp02016f

1463-9084

Cláudio Nahum Alves, José Rogério A. Silva, Adrián E. Roitberg,

Porphyrin Metabolism and Disorders

The catalytic mechanism of oxidation of DHO to OA in the human DHOD enzyme is described by QM/MM and PMF calculations.