Lipid : emulsifierNEP –Carrier of therapeutic agent

lipid

PFOB

PFOB dropletIn water

Long-term goal : mechanism of passive diffusion

Theme : PFOB-NEP atomistic structural details through MD (the first report)

PFOB parametrization (United)

Planar PFOB-NEP interfaceMelittin peptides bounded

Br quenches Trp fluorescence

Pure PFOB-water

Slight overlap ->Stable separation

Dash – bilayerSolid - monolayer

Choline group -> water sideMethyl group -> tail side

Mean PFOB end-to-end distance

Mean orientation of PFOB along the z-axis

Polarization density of the PFOB weak dipole

Rdf of Br around Trp-> direct contact (0.35 nm + 0.33 nm)