Table 3. Statistics of the MD simulations.

System	Average number of waters	Average potential energy per water (kJ/mol)	Overall difference with bulk (kJ/mol)
No ligands	20.2	−93.4	0
Taurine	17.5	−94.4	+234.7
MES	10.2	−88.2	+987.0
ACES	10.8	−86.1	+956.8
2-AEP	10.5	−87.7	+965.83
Bulk Water		−92.2
System	Total number of waters	Total number of atoms	Initial box volume nm3
Apo protein	11 058	48 783	381.08
Taurine	11 846	51 943	417.73
MES	10 824	48 379	377.69
ACES	10 879	48 153	378.79
2-AEP	11 065	48 827	376.11

Water properties in the binding site (top) and general parameters of the simulations (bottom).