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).
| Structure | Calculated energy (Hartree) | Added small molecules | Adjusted 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 |
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