Table 5.

A comparison between the experimental binding free energy for the protonated benzimidazole derivatives. $\Delta G_{exp}^{prot+}$ was obtained from equation (3) using the experimental pK_a and binding free energies. $\Delta G_{Predicted}^{CGenFF}$ was obtained from equation (3) using the pK_a and binding free energies computed using the CGenFF force field. Free energies are shown in kcal mol⁻¹

Ligand	$\Delta {\mathit{G}}_{exp}^{prot+}(\mathit{pH}7)$	$\Delta {\mathit{G}}_{\mathit{Predicted}}^{\mathit{CGenFF}}(\mathit{pH}7)$
BZ	−7.1	−7.6±0.2
ABZ	−6.7	−4.3±0.7
CBZ	−6.4	−6.9±0.9
FBZ	−4.5	−5.0±0.7
TBZ	−5.2	−4.9±0.6
	MUE	0.8
	Pearson (R)	0.5
	Spearman	0.3