FIG. 5.

F-SAPT0-DD3M(0)/jun-cc-pVDZ analysis of 459 atoms (5163 orbitals and 22 961 auxiliary basis functions) from the β₁AR–salbutamol co-crystal (PDB: 6H7M). (Left) Geometry of ligands (wide sticks) and residues (thin sticks) within 7 Å. (Right) Order-2 F-SAPT difference analysis of an active vs an inactive complex, with functional groups colored by contribution to ΔΔE_int (red: more attractive in the activated state; blue: more attractive in the inactive state; color saturation at ±10 kcal mol⁻¹).