Table 2.

Binding free energies ($\mathrm{\Delta }{\mathrm{G}}_{\text{Bind}}$) and their enthalphic ($\mathrm{\Delta }{\mathrm{H}}_{\text{total},\text{GB}}$) and conformational entropic ($\mathrm{T}\mathrm{\Delta }\mathrm{S}$) components (in kcal/mol) of ligands in $\text{ER}\mathrm{\alpha }$ predicted by MM/GBSA method.

Energy	E2	BPA (1)	BPA (2)	BPAF (1)	BPAF (2)	BPS (1)	BPS (2)
$\mathit{\Delta }{G}_{\text{total},\text{GB}}$	$-30.5\pm 2.5$	$-25.2\pm 2.1$	$-27.3\pm 3.0$	$-29.5\pm 3.2$	$-35.4\pm 2.6$	$-30.8\pm 3.1$	$-34.5\pm 2.6$
$\mathrm{T}\mathit{\Delta }\mathrm{S}$	$-19.3\pm 10.9$	$-17.8\pm 11.4$	$-18.6\pm 8.9$	$-18.4\pm 9.1$	$-19.7\pm 11.6$	$-18.9\pm 11.1$	$-21.7\pm 10.6$
$\mathit{\Delta }{\mathrm{G}}_{\text{Bind}}$	$-11.2\pm 11.1$	$-7.4\pm 11.6$	$-8.7\pm 9.4$	$-11.1\pm 9.6$	$-15.7\pm 11.9$	$-11.9\pm 11.5$	$-12.8\pm 10.9$

Note: Using Generalized Born model, binding free energies ($\mathit{\Delta }{G}_{Bind}$) and their enthalpic ($\mathit{\Delta }{H}_{total,GB}$) and conformational entropic ($T\mathit{\Delta }S$) components were calculated using the equally spaced 1,000 configurations selected from the final 250 ns of the molecular dynamics trajectories.