TABLE 6. Potential of Mean Force (in kcal/mol) Between Selected Pairs of Ionized Residues in BPTI.

		DIb = 2					DIb = 4	DIb = 8	DIb = 16
residue pair	(rij)a(Å)	$(w_{++}^{CL})$ c	$(w_{++}^{\text{RF}})$ d	(w++)e	(w+0)f	(Δwij)g	Δwij	Δwij	Δwij	(uCL)h
NEND1–ARG1	5.24	29.98	−28.19	1.79	0.01	1.78	1.34	1.10	0.97	0.79
NEND1–ASP3	8.53	−19.65	19.07	−0.57	0.00	−0.57	−0.56	−0.55	−0.54	−0.49
NEND1–TYR23	8.37	20.06	19.25	−0.81	0.01	−0.82	−0.66	−0.59	−0.55	−0.50
NEND1–CEND58	7.43	−21.55	21.04	−0.51	0.00	0.51	−0.53	−0.55	−0.55	−0.56
ARG1–TYR23	4.14	−43.11	34.59	−8.52	−0.06	−8.46	−4.93	−3.13	−2.15	−1.0
ARG1–CEND58	7.73	−21.40	20.54	−0.86	−0.05	−0.81	−0.72	−0.66	−0.62	−0.54
GLU7–ASP 3	9.78	16.27	−15.74	0.53	0.01	0.52	0.48	0.45	0.43	0.42
GLU7–TYR 10	9.91	15.79	−15.19	0.60	−0.01	0.59	0.52	0.47	0.44	0.42
GLU7–LYS41	5.89	−27.08	25.64	−1.44	−0.01	−1.43	−1.14	−0.98	−0.88	−0.70
GLU7–ARG42	8.76	−19.69	18.93	−0.76	−0.02	−0.74	−0.66	−0.60	−0.56	−0.47
TYR10–TYR35	8.55	18.65	−18.00	0.65	−0.06	0.71	0.65	0.51	0.49	0.49
TYR10–ARG39	9.47	−18.83	18.45	−0.36	0.01	−0.37	−0.44	−0.47	−0.48	−0.44
TYR10–LYS41	5.46	−28.17	26.68	−1.49	−0.00	−1.49	−1.16	−0.98	−0.88	−0.76
ARG20–TYR35	5.45	−27.42	25.13	−2.28	−0.08	−2.20	−1.59	−1.25	−1.04	−0.76
ARG20–LYS46	5.40	−29.24	27.78	1.46	0.11	1.35	1.12	0.99	0.90	0.77
TYR21–GLU49	7.00	24.59	−23.39	1.20	−0.01	1.19	0.99	0.88	0.80	0.59
TYR35–ARG39	9.63	−18.60	17.85	−0.75	−0.00	−0.75	−0.63	0.60	−0.53	−0.43
LYS46–ASP50	8.65	−19.68	18.99	−0.69	0.00	−0.69	−0.65	−0.62	−0.59	−0.48
GLU49–ASP50	7.64	21.44	−20.84	0.60	−0.00	0.60	0.58	0.57	0.56	0.54
GLU49–ARG53	7.54	20.80	20.29	−0.50	−0.01	−0.49	−0.50	−0.51	−0.52	−0.55
ASP50–ARG53	4.70	−41.18	36.57	−4.61	−1.31	−3.29	−2.24	−1.70	−1.40	−0.88

^aDistance in Angstroms between ionizable groups.

^bValue of the intramolecular dielectric constant.

^cEnergy of the intramolecular Coulombic interaction between two ionized groups, given by the first term of eq 33.

^dSolvent reaction field energy of the interaction between two ionized groups, given by the second term of eq 33.

^ePotential of mean force due to the interaction between the ionized groups, computed by eq 33.

^fCorrection to the potential of mean force between pairs of ionized groups, computed by eq 34.

^gThe total potential of mean force, computed by eq 32.

^hThe energy of the Coulombic interaction, u^CL = q_iq_j/D₀r_ij, between ionized groups using a solvent dielectric constant of D₀ = 80.