Table 4.

Raw charging contributions [eq. (1)] to binding free energies of guest molecules MAM and ACE to hydrated host molecules CAPO, CHB, CPOS, and CNEG based on values for and calculated in four different system sizes (boxes of edge lengths, and L_l; section “Simulated guest-host systems”) using LS or BM electrostatic interactions (Table2). Only a subset of the 16 (LS scheme-based) or four (BM scheme-based) possible combinations is reported. and denote the box-edge lengths used for simulations of in-water and in-host charging, respectively. For comparison, averages of corrected values [eq. (21)] over all 16 combinations of box sizes and L_l in the case of the LS scheme, over all four combinations of box sizes and L_l in the case of the BM scheme, or over the union of the two latter sets (denoted LS+BM) used for in-water and in-host charging, along with associated root-mean-square deviations (rmsd) are also provided.

Guest			MAM				ACE
Host			CAPO	CHB	CPOS	CNEG	CAPO	CHB	CPOS	CNEG
Scheme			(kJ mol−1)
LS	Lss	Ll	147.9	112.9	275.4	−88.6	201.7	158.1	−19.0	318.8
LS	Lss	Lss	168.2	133.9	288.3	−61.6	226.3	183.0	12.1	338.3
LS	Ls	Ls	169.4	134.5	293.0	−63.6	226.1	182.6	8.7	340.8
LS	Lm	Lm	170.5	134.9	295.7	−64.5	227.8	184.5	8.5	343.6
LS	Ll	Ll	173.1	138.1	300.6	−63.4	227.9	184.3	7.2	345.0
BM	Lm	Ll	164.0	129.4	293.4	−75.0	233.6	189.8	10.5	353.1
BM	Lm	Lm	165.2	129.6	295.9	−75.2	233.9	190.3	9.3	355.2
BM	Ll	Ll	165.8	131.2	295.2	−73.2	235.3	191.5	12.2	354.8
			(kJ mol−1)
LS			176.0	141.0	310.6	−67.6	228.7	185.6	0.7	354.3
BM			179.8	144.8	312.4	−62.6	229.6	186.6	2.7	353.2
LS+BM			176.7	141.8	310.9	−66.6	228.9	185.8	1.1	354.1
			(kJ mol−1)
LS			0.8	0.9	1.9	2.0	0.4	0.5	1.6	3.0
BM			1.4	1.6	1.5	1.4	1.0	1.0	1.0	1.0
LS+BM			1.8	1.9	2.0	2.8	0.6	0.8	1.7	2.7