Skip to main content
. Author manuscript; available in PMC: 2020 Feb 18.
Published in final edited form as: J Comput Chem. 2019 Oct 10;41(5):460–471. doi: 10.1002/jcc.26082

Figure 3:

Figure 3:

Free energy profiles of the extracellular upper leaflet of membrane in different simulation systems regarding the number of lipids within 5 Å of the receptor TM6 and the receptor R3.50 – E6.30 distance: (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 R3.50 – E6.30 distance is ~7 Å in the inactive A1AR and increases to ~17 Å in the active A1AR due to outward movement of TM6.