Computational Modeling of the Mechanism of Urease

Table 1

Energy results from the calculation of the resting structure.

Structure	Calculated energy (Hartree)	Added small molecules	Adjusted energy (Hartree)	Relative energy (kJ/mol)
1 (OH)	−13.6629	Urea and water	−15.9521	0
1a (O)	−13.6446	Urea, water and H^+	−15.9134	101.
1b (H2O)	−13.6300	Urea, water and −H^+	−15.9395	32.9