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. Author manuscript; available in PMC: 2015 Jan 9.
Published in final edited form as: J Mol Biol. 2013 Sep 17;426(1):10.1016/j.jmb.2013.09.012. doi: 10.1016/j.jmb.2013.09.012

Table 3.

Binding enthalpy from the simulated dimeric 14-3-3γ:THp peptide complex simulation decomposed into its component terms

Energy terms Monomeric componenta
THp-(Phe14-Ala26):14-3-3γ THp-(Ala11-Asp22):14-3-3γ
ΔEvdW −69.5 ± 8.8 −49.8 ± 6.4
ΔEelec + ΔGPB 21.6 ± 10.6 17.7 ± 10.4
ΔGnon-polar −10.7 ± 0.9 −9.0 ± 0.5
ΔG’ −58.6 ± 8.6 −41.1 ± 7.2
a

The simulated dimeric 14-3-3γ:THp peptide complex was divided into its component 14-3-3γ monomer:peptide fragment pairs before both were subjected to MM/PBSA analysis.