Figure 7:

Dynamic correlation matrices calculated for lipids in the intracellular lower leaflet with residues in the A1AR in different simulation systems: (A) Inactive A₁AR using dihedral-boost GaMD, (B) Active A₁AR using dihedral-boost GaMD, (C) Inactive A₁AR using dual-boost GaMD and (D) Active A₁AR using dual-boost GaMD. The Cα atoms of the receptor and phosphorous atoms in the lipid head groups were used for calculating the correlation matrices here. Similar results were obtained using the C₈ and C₁₈ atoms in the lipid hydrophobic tails as shown in Figure S5. The receptor ICL1, ICL2 and ICL3 represent intracellular loops between TM helices 1-2, 3-4, and 5-6 respectively. Similarly, the receptor ECL1, ECL2 and ECL3 represent extracellular loops between TM helices 2-3, 4-5, and 6-7 respectively.