. 2020 Oct 19;21(20):7738. doi: 10.3390/ijms21207738

Table 5.

Interaction energies (FMO PIEDA, kcal/mol) of the -NH-NH<-Z-d-Trp fragment binding modes at NK1R.

		PIEDA
	Populated [%]	PIE ¹	E_es ²	E_ex ³	E_ct ⁴	E_disp ⁵	E_solv ⁶	%E_es+ct ⁷
NK1-a	60	−78.8	−65.7	61.3	−19.8	−51.1	−3.5	63
NK1-b	13	−68.7	−44.1	33.2	−12.0	−45.4	−0.4	55
NK1-c	3	−58.2	−23.7	23.1	−14.0	−40.4	−3.3	48
NK1-d	4	−49.8	−20.6	30.6	−13.5	−44.4	−1.9	43

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