. Author manuscript; available in PMC: 2022 Apr 7.

Published in final edited form as: J Phys Chem B. 2021 Jun 9;125(24):6479–6490. doi: 10.1021/acs.jpcb.1c02467

Table 1:

Number of ions needs to satisfy the different ion-environment conditions. In each condition-dependent simulation, raw salt concentration []* corrected bulk concentrations [] determined (using the aforesaid approach) and calculated preferential interaction coefficients,Γ.

Chelated Mg²⁺	+	+	+	+	-	-
[Mg²⁺] =2.0 mM	+	+	-	-	-	-
Temp ➔	T	T*	T	T*	T	T*

N_Mg²⁺	11	11	2	2	0	0
N_K⁺	116	116	138	138	138	138
N_Cl^-	46	46	50	50	46	46
[Mg²⁺ ]^* mM ^a	2.8	2.86	-	-	-	-
[K⁺]^* mM	112	110.3	120.6	117	115.0	116.0
[Cl⁻]^* mM	95	94.9	103.1	103	95.1	99
[Mg²⁺] mM ^b	2.2	2.3	-	-	-	-
[K⁺] mM	100.5	99.5	111.1	109.5	104	107.2
[Cl⁻] mM	105	104.1	111.1	109.5	104	107.2
Γ_Mg²⁺	9.74	9.69	-	-	-	-
Γ_K⁺	58.59	59.16	74.53	75.58	78.54	76.88
Γ_Cl⁻	−13.98	−13.47	−13.50	−12.42	−13.41	−15.12

Raw concentration: Raw concentrations are determined 20 Å beyond RNA (asterisk),

Corrected bulk concentrations are determined using a small potential perturbation approximation method.