Fig. 2: Molecular-dynamics simulations of nanodisc-embedded HIV-1 gp145.
From: Dynamic HIV-1 spike motion creates vulnerability for its membrane-bound tripod to antibody attack
a The system of membrane-embedded gp145 used for coarse-grained molecular-dynamics (CGMD) simulations. The gp145 ectodomain is shown in gray, CHR in orange, MPER-N in green, and MPER-C in magenta. The lipid bilayer is shown in yellow. b Graph showing the distribution of tilt angles adopted by the gp145 ectodomain, summarizing data from all five repeats. The solid line represents the mean and the gray band indicates the standard deviation. The vertical line at 18° is the overall average tilt of the ectodomain. c Two snapshots from the CGMD simulations converted into all-atom views showing two highly tilted gp145 ectodomains. The tilt of the ectodomain does not appear to correlate with the opposite MPER-C segment (arrow) being either lipid-immersed (top panel) or exposed (bottom panel).
