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Table 1 Binding energies (in kJ/mol) obtained from single-trajectory analysis

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

 

(TNFR1)2

LT-(TNFR1)1

LT-(TNFR1)2

LT-(TNFR1)3

∆HvdW

−671.6 ± 1.2

−739.5 ± 2.2

−600.7 ± 1.7

−670.4 ± 1.9

∆Helect

−668.7 ± 3.5

−676.5 ± 4.3

−567.4 ± 4.6

−662.8 ± 4.2

∆Gpolar

709.3 ± 3.3

700.9 ± 4.0

589.9 ± 2.0

680.4 ± 1.8

∆Gapolar

−60.7 ± 0.1

−73.4 ± 0.2

−59.3 ± 0.1

−66.7 ± 0.2

∆Gbinding

−691.6 ± 5.0

−788.5 ± 6.3

−637.5 ± 6.4

−719.4 ± 6.2

  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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