Table VI.

Electrostatic interaction free energies of protein calculated using the full MD simulation box and only atoms within a sphere extending 10 Å beyond the biomolecule.

		EProt/water	EProt/water	EProt/ions	EProt/ions	EProt/solvent	EProt/solvent
Solute	Ionic condition	Full	Sphere	Full	Sphere	Full	Sphere
1A1T	20 mM NaCl	−1750 ± 4	−1818 ± 14	−1033 ± 3	−948 ± 5	−2783 ± 2	−2766 ± 13
	145 mM NaCl	−1633 ± 3	−1678 ± 4	−1158 ± 3	−1111 ± 4	−2791 ± 1	−2789 ± 9
	145 mM NaCl, 10 mM MgCl2	−1586 ± 3	−1628 ± 10	−1209 ± 3	−1165 ± 5	−2794 ± 1	−2793 ± 9
	1M NaCl	−1309 ± 4	−1302 ± 11	−1496 ± 4	−1507 ± 7	−2805 ± 2	−2809 ± 10
1G70	20 mM NaCl	−653 ± 2	−687 ± 6	−232 ± 1	−184 ± 2	−885 ± 1	−871 ± 5
	145 mM NaCl	−590 ± 2	−617 ± 7	−294 ± 2	−270 ± 3	−884 ± 1	−886 ± 6
	145 mM NaCl, 10 mM MgCl2	−550 ± 3	−581 ± 7	−335 ± 2	−270 ± 3	−886 ± 1	−886 ± 6
	1M NaCl	−465 ± 2	−475 ± 6	−421 ± 2	−413 ± 4	−886 ± 1	−888 ± 6
1HJI	20 mM NaCl	−999 ± 3	−1019 ± 5	−365 ± 3	−341 ± 3	−1363 ± 1	−1360 ± 5
	145 mM NaCl	−940 ± 3	−949 ± 5	−422 ± 2	−412 ± 3	−1362 ± 1	−1361 ± 5
	145 mM NaCl, 10 mM MgCl2	−902 ± 3	−919 ± 5	−462 ± 2	−453 ± 3	−1364 ± 1	−1372 ± 5
	1M NaCl	−716 ± 3	−718 ± 5	−648 ± 3	−640 ± 4	−1364 ± 1	−1358 ± 5
1S03	20 mM NaCl	−2145 ± 3	−2170 ± 6	−236 ± 2	−213 ± 8	−2382 ± 2	−2383 ± 6
	145 mM NaCl	−2001 ± 3	−2011 ± 7	−375 ± 2	−354 ± 3	−2376 ± 2	−2365 ± 6
	145 mM NaCl, 10 mM MgCl2	−1965 ± 3	−1984 ± 6	−418 ± 3	−404 ± 3	−2383 ± 2	−2389 ± 6
	1M NaCl	−1688 ± 4	−1686 ± 7	−710 ± 3	−713 ± 4	−2397 ± 2	−2399 ± 6
2A9X	20 mM NaCl	−611 ± 2	−682 ± 7	−460 ± 2	−395 ± 2	−1071 ± 1	−1077 ± 7
	145 mM NaCl	−584 ± 3	−633 ± 9	−487 ± 3	−439 ± 4	−1071 ± 1	−1072 ± 8
	145 mM NaCl, 10 mM MgCl2	−545 ± 2	−589 ± 8	−527 ± 2	−490 ± 4	−1072 ± 1	−1079 ± 7
	1M NaCl	−425 ± 2	−412 ± 8	−646 ± 2	−650 ± 5	−1071 ± 1	−1062 ± 7