TABLE 3.

Results in kcal/mol for energy and free energy components and their difference (Δ) between the free and bound microstates for R_tmpl=13 and R_water=14Å^#

	Eloop-tmpl	Eloop -loop	$F_{\text{water}}^{\text{TI}}(\text{ch})$	$F_{\text{water}}^{\text{TI}}(\text{LJ})$	Eloop	$F_{\text{water}}^{\text{TI}}$	Fsum	Etotal
80 waters ρwater= 0.0139 ns= 40
Free	−71	−41	−63	28	−112	−35	−147	−1247
Bound	−141	−7	−47	15	−148	−32	−180	−1256
Δ1	70 (1)	−34 (2)	−16 (1)	13 (1)	36 (2)	−3 (1)	33 (3)	9 (3)
100 waters ρwater= 0.0174 ns=40
Free	−89	−49	−41	26	−138	−15	−153	−1469
Bound	−142	−6	−47	21	−148	−26	−172	−1460
Δ1	53 (1)	−43 (1)	6 (1)	5 (1)	10 (1)	11 (1)	21 (1)	−9 (5)
120 waters ρwater= 0.0209 ns=40
Free	−89	−40	−58	61	−129	3	−126	−1668
Bound	−144	−7	−52	29	−151	−23	−174	−1693
Δ1	55 (1)	−33 (1)	−6 (1)	32 (1)	22 (1)	26 (1)	48 (1)	25 (1)
140 waters ρwater= 0.0244 ns=40
Free	−86	−43	−71	+90	−129	19	−110	−1884
Bound	−143	−6	−50	75 (4)	−149	25	−124	−1879
Δ1	57 (2)	−37 (3)	−21 (1)	15 (1)	20 (1)	−6 (1)	14 (1)	−5 (1)
160 waters ρwater= 0.0278 ns=40 double integration
Free	−91	−20	−81	84	−111	3	−108	−2075
Bound	−146	−10	−50	84	−156	34	−122	−2087
Δ2	54 (1)	−9 (1)	−31 (1)	0 (2)	45 (1)	−31 (1)	14 (2)	12 (3)
180 waters ρwater= 0.0313 ns=80 double integrations
Free	−82	−21(0)	−90	+94	−103	4	−99	−2285
Bound	−131	−5(4)	−49	106	−136	57	−79	−2274
Δ3	48 (1)	−16 (1)	−41 (1)	−12 (1)	33 (1)	−53 (1)	−20 (2)	−11 (1)
200 waters ρwater= 0.0348 ns=40 double integration
Free	−68	−33	−106	122	−101	16	−85	−2478
Bound	−136	−2	−60	126	−133	66	−67	−2452
Δ2	68 (1)	−31 (1)	−46 (1)	−4 (1)	32 (1)	−50 (2)	−18 (2)	−33 (8)
220 waters ρwater= 0.0383 ns=40
Free	−78	−42	−76	+137	−120	61	−59	−2584
Bound	−134	−3	−62	+143	−137	81	−56	−2571
Δ1	56 (1)	−39 (1)	−14 (1)	−6 (1)	17 (1)	−20 (1)	−3 (2)	−13 (3)

^#For explanations, see Table 2. The errors in Δ appear in parenthesis, e.g., −46 (2) =−46±2; thus, the 2 kcal/mol is the difference between the value which appears in the table and the value obtained for a smaller sample size, n_s: ¹for n_s=20; ² the largest difference obtained with n_s=20 or n_s=40 with single integration; ³for n_s=40 with single integration.