On the interaction of molecular rotors with lipid nanodroplets

Lipid droplets are cytoplasmic organelles that store neutral lipids (e.g. triacylglycerols & sterol esters) that serve as reservoirs of energy. The neutral lipid core of lipid droplets are bounded by a phospholipid monolayer, which differentiates them from most other organelles that have a bilayer membrane. There are various nano-environments of different viscosities present in these complex organelles, which can be studied with fluorescent molecular rotors. In this presentation, I will present the results of several large-scale classical molecular dynamics simulations in which we investigate the molecular scale interactions of a molecular rotor, BODIPY-C12, with lipid droplets. In doing so, we investigate how the orientation and confirmation of the molecular rotors changes during their adsorption into the interface of the lipid droplets. We investigate how different compositions of the bounding lipid monolayer affect the confirmation and tilt of the molecular rotors. Finally, we will use the results of our simulations to resolve the multi-component signals observed experimentally.