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

Table 7.

Interaction energies (FMO PIEDA, kcal/mol) of the Tyr-d-Ala-Gly-Phe-fragment binding modes at MOR.

		PIEDA							Contribution of Single Residues
	Populated [%]	PIE ¹	E_es ²	E_ex ³	E_ct ⁴	E_disp ⁵	E_solv ⁶	%E_es+ct ⁷	Tyr1	D-Ala2	Gly3	Phe4
NK1-1	4	−115.8	−116.0	40.4	−21.3	−56.8	37.8	71	−13.8	−5.5	−5.1	−22.0
NK1-2	17	−113.2	−159.5	29.4	−18.6	−21.9	57.5	89	−71.6	−6.4	−8.4	−26.8
NK1-3	2	−111.2	−165.6	33.5	−16.6	−19.2	56.7	90	−81.9	−12.4	−3.4	−13.6
NK1-4	7	−208.5	−214.6	88.4	−38.3	−77.3	33.2	77	−111.3	−17.6	−2.1	−9.2
NK1-5	4	−153.1	−201.6	59.0	−23.7	−26.5	39.7	89	−86.7	−26.6	−26.9	−12.9
NK1-6	9	−148.8	−193.1	53.7	−22.5	−32.0	45.0	87	−115.3	−7.5	−12.2	−13.8
NK1-7	5	−123.2	−167.4	32.5	−17.3	−21.8	50.8	89	−89.1	−13.8	−	−20.3
NK1-8	14	−125.0	−162.3	47.6	−20.8	−30.0	40.5	86	−77.6	−20.5	−8.0	−13.0
NK1-9	3	−69.2	−75.6	12.7	−6.8	−22.3	22.8	79	−47.1	−4.6	−2.6	−15.1
NK1-10	13	−176.2	−216.7	49.5	−19.6	−23.0	33.6	91	−102.1	−22.6	−26.5	−24.9

¹ PIE—pair interaction energy (total) between the receptor and the Tyr-d-Ala-Gly-Phe-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).