Table 2.

Attractive (ΔG_att) and Electrostatic Components (ΔG_el) of the Solvation Energy of the 1BRS Complex and Its Two Components and the Attractive ($\mathrm{\Delta }\mathrm{\Delta }{G}_{\text{att}}^{\text{desol}}$ and ΔΔG_att) and Electrostatic ($\mathrm{\Delta }\mathrm{\Delta }{G}_{\text{el}}^{\text{desol}}$ and ΔΔG_el) Components of the Desolvation and Binding Free Energies^a

	$\mathrm{\Delta }{G}_{\text{att}}^a$	$\mathrm{\Delta }{G}_{\text{att}}^b$	$\mathrm{\Delta }{G}_{\text{att}}^c$	$\mathrm{\Delta }\mathrm{\Delta }{G}_{\text{att}}^{\text{desol}}$	ΔΔGatt
forward FEP	−315	−259	−458	116	2
backward FEP	−312	−259	−458	113	−1
TI	−311	−260	−457	114	−1
LRT	−325	−267	−480	112	−2
SSP λ = 0	−165	−143	−218	89	−25
SSP λ = 1	−485	−392	−742	135	21
	$\mathrm{\Delta }{G}_{\text{el}}^a$	$\mathrm{\Delta }{G}_{\text{el}}^b$	$\mathrm{\Delta }{G}_{\text{el}}^c$	$\mathrm{\Delta }\mathrm{\Delta }{G}_{\text{el}}^{\text{desol}}$	ΔΔGel
forward FEP	−1385	−1556	−2449	492	−17
backward FEP	−1387	−1558	−2443	501	−9
TI	−1388	−1562	−2448	501	−9
LRT	−1517	−1694	−2691	520	10
SSP λ = 1	−1528	−1670	−2678	520	10

^aThese energies were obtained by forward and backward free energy perturbation (FEP), thermodynamic integration (TI), linear response theory (LRT), and single-step perturbation (SSP) from either the beginning (λ = 0) or ends (λ = 1) of the integration. All energies are in units of kcal/mol.