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Table 2 Binding energies (in kJ/mol) obtained from SETA

From: Are different stoichiometries feasible for complexes between lymphotoxin-alpha and tumor necrosis factor receptor 1?

 

Step 1

Step 2

Step 3

∆Hint

94.4 ± 4.1

−44.3 ± 4.6

110.0 ± 4.9

∆HvdW

−202.2 ± 5.0

−21.4 ± 6.3

−169.7 ± 6.9

∆Helect

−434.2 ± 12.5

−183.0 ± 13.4

−257.6 ± 13.5

∆Gpolar

461.6 ± 11.0

143.3 ± 11.7

267.0 ± 11.8

∆Gapolar

−36.4 ± 0.3

−13.6 ± 0.3

−36.0 ± 0.2

∆Gsolv

425.2 ± 11.0

129.7 ± 11.7

231.1 ± 11.8

∆Ggas+solv

−116.8 ± 17.9

−119.0 ± 19.4

−86.2 ± 19.8

  1. The actual numbers of the binding energies are certainly too large (too negative). However, their relative magnitude is more reliable and allows to draw qualitative conclusions.
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BMC Structural Biology

ISSN: 1472-6807

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