Table 2

Binding energies (in kJ/mol) obtained from SETA
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

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.

Mascarenhas and Kästner

Mascarenhas and Kästner BMC Structural Biology 2012 12:8   doi:10.1186/1472-6807-12-8

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