Table 1.

Comparison of experimental and calculated binding free energies (ΔG_expand ΔG_clc) for ligands of L99A lysozyme

Ligand	PDBa	ΔGexpb	ΔGclc	ΔGexp − ΔGclc
Smaller ligands
Benzene	1811	−5.2	−5.5	0.3
Benzofuran	1821	−5.5	−5.0	−0.5
Indene	1831	−5.2	−7.0	1.8
Indole	1851	−4.9	−5.9	1.0
Larger ligands
Ethylbenzene	lnhb	−5.8	−8.5	2.7
Izobutylbenzene	1841	−6.5	−8.8	2.3
n-butylbenzene	1861	−6.7	−9.9	3.2
p-xylene	1871	−4.7	−8.7	4.0
o-xylene	1881	−4.6	−7.3	2.7

^a Ligand-free structure, 1190.

^b From Morton and Matthews (1995).