Long range Debye-Hückel correction for computation of grid-based electrostatic forces between biomacromolecules

BMC Biophysics

Table 1 Long range contribution to the B ₂₂ value at 5 mM ionic strength for the two soft-sphere systems

z _i	z _j	$B_{22}^{(E P_{100 A})}$		$B_{22}^{(E P_{200 A})}$			$B_{22}^{(E P_{100 A} + DHP)}$		$B_{22}^{(A)}$
(e_l)	(e_l)	1/κ	2/κ	1/κ	2/κ	1/κ	2/κ	1/κ	2/κ
+1	+1	0.0	0.0	13.0^(0.0)	0.0	29.0^(0.0)	14.1^(0.0)	30.4	16.1
+1	-1	0.0	0.0	-13.3^(0.0)	0.0	-29.4^(0.0)	-14.2^(0.0)	-30.7	-16.2
+5	+5	0.0	0.0	261.5^(0.1)	0.0	636.9^(0.1)	339.3^(0.2)	675.8	397.4
+5	-5	0.0	0.0	-432.7^(0.3)	0.0	-853.8^(0.3)	-367.8^(0.3)	-878.0	-429.8
+10	+10	0.0	0.0	603.6^(0.2)	0.0	1916.9^(0.2)	1216.5^(0.7)	1490.0	1428.1
+10	-10	0.0	0.0	-5037.6^(9.7)	0.0	-7338.9^(10.5)	-1682.2^(1.7)	-4738.0	-1867.6

Computed values with electrostatic potential grids only (EP) are compared to the computed values with electrostatic potential grids plus the Debye-Hückel potential (EP+DHP) and to the analytical values (A). Lower bounds to integrate the B₂₂ were assigned as one or two Debye lengths (1/ κ), see manuscript for details. The B₂₂ values are given in units of (mol mL g ^-2) x 10 ⁴ with standard deviations in parentheses.

ISSN: 2046-1682