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Table 4 The parameters of the distributions of ΔΔΔGel calculated for homo-complexes.

From: On the electrostatic component of protein-protein binding free energy

 

Amber-Charmm

Amber-OPLS

Charmm-OPLS

Min

-226.8 (-274.9)

-644.7 (-673.3)

-300.1 (-327.5)

Max

262.3 (166.4)

572.8 (438.8)

329.1 (269.4)

Mean

15.3 (-2.63)

-30.9 (-15.2)

2.6 (4.8)

Median

9.5 (-2.12)

-28.1 (-13.6)

0.7 (1.6)

RMS

32.6 (30.7)

70.4 (63.6)

27.7 (21.8)

Variance

829 (940)

4003 (3267)

768 (871)

R

0.92 (0.93)

0.78 (0.85)

0.96 (0.95)

slope

0.85 (0.81)

0.88 (0.89)

0.94 (0.93)

  1. The numbers without parentheses are for non-minimized and the numbers in parentheses are for minimized complexes. The last two rows report the correlation coefficient and the slope of the fitting line of the graphs provided in Additional file 1. The calculations were done with probe radius 1.4A and internal dielectric constant of 2.0.