Table 4.

Relative binding FE results (kcal/mol) of benzene derivatives (in T4-Lysozyme L99A (Figure 8).

Ligand 0	Ligand 1	ΔΔGexp79	NAMD		GENESIS
			ΔΔG	$\Delta G_{\text{bind}}^{L1}-\Delta G_{\text{bind}}^{L0}$	ΔΔG	$\Delta G_{\text{bind}}^{L1}-\Delta G_{\text{bind}}^{L0}$
	Benzene	0.33	−0.23 ±0.10	−0.09 ± 0.77	−0.10 ± 0.07	0.17 ± 0.22
Toluene	Ethylbenzene	−0.24	−0.66 ±0.03	0.06 ± 0.81	−0.43 ± 0.02	−0.25 ± 0.29
	Propylbenzene	−1.03	−2.14 ±0.06	−0.08 ± 0.81	−1.57 ± 0.08	−1.40 ± 0.23