Table 2.

Absolute solvation free energies of benzamidine and diazamidine in water and trypsin

	Protein		Water		Binding
	ele*	vdw†	ele*	vdw	ele	vdw	Total
Benzamidine	−54.60‡	2.17‡	−48.19	2.35‡	−6.41	−0.18	−6.59
Diazamidine§	−75.56	−2.17	−69.38	−2.97	−6.18	0.80	−5.38

*Intramolecular contribution of −46.92 kcal·mol⁻¹ is included.

^†Restraint correction is included in the vdW component.

^‡Averaged from values in Table 1.

^§Computed based on the relative binding free energy.