TABLE 2.

Contributions to the free energy (kJ/mol)

ΔGMM/PBSA*	ΔGassociation†	ΔELR‡	ΔGCALC§	ΔGEXP¶
−56	23.3	1.7	−31	−18.9

^*Molecular mechanics Poisson-Boltzmann surface area energy.

^†Association free energy.

^‡Ligand relaxation energy.

^§Total calculated free energy.

^¶Experimental free energy.