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. Author manuscript; available in PMC: 2010 Oct 2.
Published in final edited form as: J Mol Biol. 2009 Aug 6;392(4):1102–1115. doi: 10.1016/j.jmb.2009.07.093

Figure 2.

Figure 2

Paths of the center of mass of carazolol in the RAMD trajectories starting from the ligand-bound crystal structure. Left: the first set of 60 simulations with four different acceleration magnitudes; Right: the second set of 40 simulations with the smallest acceleration used in the first set. The color scale is from yellow (start) to blue (end). The starting conformation of the receptor is shown in cartoon. For clarity, the second extracellular loop of residues 173 to 196 and the solvated lipid bilayer environment are not shown. In both sets of the simulations, the extracellular surface opening (pathway A) was the most frequently observed egress point, and the TM4–TM5 cleft (pathway B) was the second.