. 2019 May 11;15:489–501. doi: 10.1016/j.isci.2019.05.010

Table 1.

Intermolecular Interaction Energies between E117 or A117 of LGTV NS3pro and the Backbone Amide N-H Groups of L457 and A458 of TRAF6

Intermolecular Pair	ΔE^gas (kcal/mol)	ΔE^solution (kcal/mol)
E117 of NS3 --- L457, A458 of TRAF6	−19.23	−3.60
A117 of NS3 --- L457, A458 of TRAF6	−0.09	−0.16

ΔE^gas and ΔE^solution represent intermolecular interaction energy in vacuum and in aqueous solution, respectively. Intermolecular interaction energies were calculated with the supermolecular approach at the MP2/6-311++G** level.