TABLE 3.

Summary of results for PMF calculations (kcal/mol) of the two protein-ligand complexes studied in this work

Ligand	Solvent model	wmin*		ΔGnp (correction)†	ΔGbind (calculation)	ΔGbind (experimental)
BUQ	GB-SA	−6.4 (0.5)	3.5 (0.3)	−0.9	−3.8 (0.6)	−4.5‡
BUQ	Hybrid	−7.2 (0.5)	2.9 (0.3)	–	−4.3 (0.6)	−4.5‡
FK506	GB-SA	−14.6 (0.5)	4.2 (0.3)	−0.9	−11.3 (0.6)	−12.3§, −12.8¶
FK506	Hybrid	−13.6 (0.5)	3.8 (0.3)	–	−9.8 (0.6)	−12.3§, −12.8¶

^*Error estimates in parentheses.

^†Correction term in GB-SA simulations accounts for second cavitation point in unbound state.

^‡Derived from experimentally measured K_i (29).

^§Bierer et al. (55).

^¶Bierer et al. (56).