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

BMC Biophysics

Table 2 Long range contribution to the B ₂₂ values at 300 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	0.3^(0.0)	0.1^(0.0)	0.3^(0.0)	0.1^(0.0)	0.3^(0.0)	0.1^(0.0)	0.3	0.1
+1	-1	-0.3^(0.0)	-0.1^(0.0)	-0.3^(0.0)	0.1^(0.0)	0.3^(0.0)	0.1^(0.0)	-0.3	-0.1
+5	+5	6.4^(0.0)	3.3^(0.0)	6.6^(0.1)	3.5^(0.0)	6.7^(0.0)	3.6^(0.0)	7.4	4.0
+5	-5	-9.4^(0.0)	-3.7^(0.0)	-9.6^(0.2)	-3.9^(0.1)	-9.7^(0.1)	4.0^(0.1)	-11.6	-4.6
+10	+10	18.1^(0.0)	11.4^(0.0)	18.8^(0.1)	12.0^(0.1)	19.4^(0.1)	12.6^(0.1)	4.2	12.8
+10	-10	-97.6^(0.7)	-18.4^(0.1)	-98.1^(0.4)	-19.0^(0.1)	-98.9^(0.7)	-19.6^(0.1)	-72.4	-22.0

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 set to one or two Debye lengths (1/ κ), see manuscript for details. B₂₂ values are given in unit of (mol mL g ^-2) x 10 ⁴ with standard deviations in parentheses.

ISSN: 2046-1682