Table 1.

Computed Results of PDO‐AQP Complexes

Protein	PDB code/resolution (Å)	$\det ({\Sigma }_{xy})$(Å4)	${\Delta }_{xy}$(kcal/mol)	$Z_{0z}$ (Å)	$\Delta W_{0,\infty }$ (kcal/mol)	$\Delta G_0$ (kcal/mol)	$k_{\mathrm{D}}={\text{IC}}_{50}$ (mM)
AQP1	1H6I/3.831	1.2 × 10−3	0.20	1.3 × 104	−3.11	−3.63 ± 3.0	2.19
bAQP1	1J4N/2.232	1.6 × 10−4	0.08	1.3 × 102	−7.87	−4.9 ± 1.2	0.239
AQP2	4NEF/2.7533	4.8 × 10−3	0.45	2.7 × 106	−0.804	−5.4 ± 1.2	0.172
AQP4	3GD8/1.88	7.7 × 10−4	0.49	1.1 × 106	−1.44	−4.8 ± 1.2	0.328
AQP5	3D9S/2.034	3.7 × 10−4	0.32	1.3 × 102	−7.30	−4.9 ± 1.2	0.245
PfAQP	3C02/2.0535	8.7 × 10−4	0.49	1.15	−6.25	−1.4 ± 1.2	89