Skip to main content
. 2020 Oct 19;21(20):7738. doi: 10.3390/ijms21207738

Table 4.

Interaction energies (FMO PIEDA, kcal/mol) of the -NH-NH<-Z-D-Trp fragment binding modes at MOR.

PIEDA
Populated [%] PIE 1 Ees 2 Eex 3 Ect 4 Edisp 5 Esolv 6 %Ees+ct 7
MOR-a 4 −55.2 −42.6 11.4 −6.9 −20.5 3.5 71
MOR-b 6 −62.4 −43.0 26.0 −12.1 −21.2 −12.1 72
MOR-c 11 −63.4 −36.3 26.7 −14.1 −37.1 −2.7 58
MOR-d 4 −66.3 −24.2 11.9 −4.1 −14.8 −35.1 66
MOR-e 6 −81.8 −41.9 31.6 −12.1 −23.9 −35.6 69
MOR-f 11 −56.1 −29.5 11.1 −5.0 −14.0 −18.7 71
MOR-g 6 −38.4 −28.3 9.5 −7.8 −20.0 8.1 64
MOR-h 3 −92.7 −60.7 20.8 −11.4 −28.0 −13.5 72
MOR-i 2 −66.7 −44.1 13.2 −9.4 −17.9 −8.5 75

1 PIE—pair interaction energy (total) between the receptor and the -NH-NH<-Z-D-Trp fragment, 2 Ees—electrostatic contribution to PIE, 3 Eex—exchange repulsion contribution to PIE, 4 Ect—charge-transfer contribution to PIE, 5 Edisp—dispersion contribution to PIE, 6 Esolv—the Gibbs solvation energy, 7 %Ees+ct—percentage share of polar character of interaction (see Methods for definition).