Computational simulation results: Binding free energy and its components by prime MM-GBSA calculation
All energy values are in kcal/mol and median score from trajectory of MD simulation.
| Receptor | ΔGbind | ΔGCoul | ΔGH-bond | ΔGCov | ΔGvdW | ΔGLipo | ΔGPacking | ΔGSolv GB |
|---|---|---|---|---|---|---|---|---|
| hOX1R | −55.100 | −11.715 | −0.626 | 0.215 | −43.335 | −19.237 | −3.002 | 23.774 |
| hOX2R | −58.173 | −12.254 | −0.577 | 0.372 | −44.357 | −21.723 | −2.892 | 22.676 |
ΔGbind, lemborexant receptor binding free energies; ΔGCoul, the Coulomb binding free energy; ΔGCov, the covalent binding free energy; ΔGH-bond, the hydrogen bonding free energy; ΔGLipo, the lipophilic binding free energy; ΔGPacking, the π-π packing free energy; ΔGSolv GB, the generalized Born solvation binding free energy; ΔGvdW, the van der Waals binding free energy.