Research Article

Computational Modeling of the Mechanism of Urease

Table 3

Energy results from the calculation of the mechanism involving a tetrahedral intermediate (mechanism A, Figure 2).

StructureCalculated energy (Hartree)Added small moleculesAdjusted energy (Hartree)Relative energy (kJ/mol)

1 urea and water 0
2 2 water 38.0
3 3 water 38.9
4 3 water and one H+ 150
5 3 water 139
6 ammonia and 3 water 142
7 ammonia and carbamic acid
8 2 ammonia and carbon dioxide 18.3