TCB Publications - Abstract

Hang Yu and Klaus Schulten. Membrane sculpting by F-BAR domains studied by molecular dynamics simulations. PLoS Computational Biology, 9:e1002892, 2013. (15 pages). (PMC: 3561051)

YU2013 Interplay between cellular membranes and their peripheral proteins drives many processes in eukaryotic cells. Proteins of the Bin/Amphiphysin/Rvs (BAR) domain family, in particular, play a role in cellular morphogenesis, for example curving planar membranes into tubular membranes. However, it is still unclear how F-BAR domain proteins act on membranes. Electron microscopy revealed that, in vitro, F-BAR proteins form regular lattices on cylindrically deformed membrane surfaces. Using all-atom and coarse-grained (CG) molecular dynamics simulations, we show that such lattices, indeed, induce tubes of observed radii. A 250ns all-atom simulation reveals that F-BAR domain curves membranes via the so-called ``scaffolding'' mechanism. Plasticity of the F-BAR domain permits conformational change in response to membrane interaction, via partial unwinding of the domain's 3-helix bundle structure. A CG simulation covering more than 350$\mu$s provides a dynamic picture of membrane tubulation by lattices of F-BAR domains. A series of CG simulations identified the optimal lattice type for membrane sculpting, which matches closely the lattices seen through cryo-electron microscopy.

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