Table 4.

Contribution of the loop and water to the energy, entropy, and free energy (in kcal∕mol) of the open and closed microstates.^a

	Ewater	TSwater	$F_{\mathrm{water}}^{\mathrm{TI}}$	Eloop	TSloop	Floop
Open	–2609.3 ± 3.6	–2602.4 ± 3.8	–6.9 ± 1.0	–200.8 ± 1.5	149.7 ± 0.6	–350.5 ± 1.6
Closed	–2689.0 ± 3.5	–2607.7 ± 3.7	–81.3 ± 0.9	–103.2 ± 1.3	145.8 ± 0.7	–249.0 ± 1.4
Open-closed	ΔEwater	TΔSwater	ΔFwater	ΔEloop	TΔSloop	ΔFloop
	79.7 ± 4.9	5.3 ± 5.1	74.4 ± 1.3	–97.6 ± 1.7	3.9 ± 1.0	–101.5 ± 1.9
		Etotal	TStotal	Ftotal
	Open	–2810.1 ± 1.6	–2452.7 ± 1.9	–357.4 ± 1.8
	Closed	–2792.2 ± 1.6	–2461.9 ± 1.7	–330.3 ± 1.6
	Open-closed	ΔEtotal	TΔStotal	ΔFtotal
		−17.9 ± 1.6	9.2 ± 2.1	−27.1 ± 2.0

^aThe water and loop energies, E_water and E_loop, are defined in Eq. 1. $F_{\mathrm{water}}^{\mathrm{TI}}$ [Eq. 17] is the water free energy obtained by a TI procedure. The loop entropy TS_loop [Eqs. 13, 14] and its difference TΔS_loop [Eq. 15b] are taken from Table 2; F_loop = E_loop−TS_loop. TΔS_water is obtained from ΔE_water − ΔF_water. E_total [Eq. 1] and ΔE_total are the total energy and its difference for the open and closed microstates. F_total is the sum of the loop and water free energies and its difference is ΔF_total ]Eq. 19]; TΔS_total is obtained from ΔE_total − ΔF_total. The errors are defined in Table 3. Entropies and free energies are defined up to additive constants, which are expected to be equal for both microstates.