Table VIII.

Electrostatic free energies calculated from MD simulations and Poisson–Boltzmann equation.

		RNA MD simulation	RNA DelPhi	Protein MD simulation	Protein DelPhi
Solute	Ionic condition	(kcal mol−1)	(kcal mol−1)	(kcal mol−1)	(kcal mol−1)
1A1T	20 mM NaCl	−5869 ± 1	−5324	−2783 ± 2	−2741
	145 mM NaCl	−5876 ± 1	−5328	−2791 ± 1	−2743
	145 mM NaCl, 10 mM MgCl2	−5874 ± 1	−5328	−2794 ± 1	−2743
	1M NaCl	−5886 ± 1	−5330	−2805 ± 2	−2744
1G70	20 mM NaCl	−11 709 ± 1	−10 888	−885 ± 1	−905
	145 mM NaCl	−11 710 ± 1	−10 895	−884 ± 1	−905
	145 mM NaCl, 10 mM MgCl2	−11 716 ± 1	−10 896	−886 ± 1	−905
	1M NaCl	−11 734 ± 1	−10 899	−886 ± 1	−905
1HJI	20 mM NaCl	−3650 ± 1	−3286	−1363 ± 1	−1374
	145 mM NaCl	−3654 ± 1	−3288	−1362 ± 1	−1374
	145 mM NaCl, 10 mM MgCl2	−3658 ± 1	−3288	−1364 ± 1	−1374
	1M NaCl	−3657 ± 1	−3289	−1364 ± 1	−1375
1S03	20 mM NaCl	−22 325 ± 3	−21 121	−2382 ± 2	−2115
	145 mM NaCl	−22 376 ± 3	−21 138	−2376 ± 2	−2116
	145 mM NaCl, 10 mM MgCl2	−22 382 ± 3	Failed to converge	−2383 ± 2	−2116
	1M NaCl	−22 394 ± 3	−21 150	−2397 ± 2	−2117
2A9X	20 mM NaCl	−9585 ± 1	−8866	−1071 ± 1	−1124
	145 mM NaCl	−9593 ± 1	−8872	−1071 ± 1	−1124
	145 mM NaCl, 10 mM MgCl2	−9595 ± 1	−8872	−1072 ± 1	−1124
	1M NaCl	−9606 ± 1	−8874	−1071 ± 1	−1124