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. Author manuscript; available in PMC: 2021 Feb 25.
Published in final edited form as: J Mol Biol. 2017 Oct 26;429(24):3925–3941. doi: 10.1016/j.jmb.2017.10.023

Table 2.

Binding free energies of the simulated HPI models and template PPIs

Systems 〈ΔGgas〉
(kcal/mol)		 〈ΔGsol〉
(kcal/mol)		 −TΔS
(kcal/mol)		 〈ΔGb〉
(kcal/mol)
CagA–TP53BP2 (template) −462.4 ± 230.3 366 ± 182.2 28.8 −67.5 ± 49
CagA–ZO1 (HPI model) −1731.3 ± 216.4 1581 ± 217.8 37.1 −113 ± 13.8
ZO1-ZO1 (template) −336.4 ± 149.7 136 ± 134.4 36.1 −164.1 ± 22.7
CagA–JAM1 (HPI model) −245.9 ± 90.5 198.6 ± 83.5 33.8 −13.4 ± 10.8
JAM1–viral capsid protein (template) −240.8 ± 169.6 177.6 ± 133.5 32.4 −30.7 ± 37.7
gGT–INAR1 (HPI model) −529.4 ± 78 434.3 ± 69.3 35.6 −59.4 ± 15
INAR1–IFNA2 (template) −505.5 ± 63.3 387 ± 59.1 33.6 −84.8 ± 9.4

Angle brackets denote an average along the MD trajectory.