Fig. 1.

Alprenolol binds spontaneously to β₂AR in unbiased molecular dynamics simulations, achieving the crystallographic pose. (A) The path taken by an alprenolol molecule as it diffuses about the receptor and then binds. The final, bound alprenolol is shown as a stick figure (purple carbon atoms); the protein as a tan cartoon; and the lipid bilayer as white spheres. (B) Close-up view of the simulated alprenolol pose shown in (A) superimposed on the alprenolol–β₂AR crystal structure (gray ligand, green cartoon; PDB entry 3NYA). Data from simulation 1 (Table S2).