Research Article
Computational Modeling of the Mechanism of Urease
Table 2
Energy results from the calculation of the first coordination of urea.
| Structure | Calculated energy (Hartree) | Added small molecules | Adjusted energy (Hartree) | Relative energy (kJ/mol) |
| 2 (Ni1 trans) | | 2 water | | 0 | 2a (Ni1 cis) | | 3 water | | 82.0 | 2b (Ni2) | | 2 water | | 36.7 |
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