Nanoscale in silico and in vitro modeling of lipid bilayers for curvature induction and sensing

Cellular functions like motility, differentiation, or protein trafficking often require a change in membrane curvature and protein distribution. Defects associated with curvature sensitive proteins can cause several diseases. However, the mechanisms of the interactions between these proteins and lipid bilayers are not well known at the nanoscale. To study them, a combination of in-vitro and computational modeling of membranes is crucial. Here, we explore the curvature sensitivity and inducing properties of an F-BAR domain protein through in-vitro experiments with lipid coated nanobars in conjunction with all-atom molecular dynamics simulations. We simulated Formin Binding Protein 17 (FBP17) with different lipid compositions on flat and buckled bilayers. We determined the main residues involved in the interactions and proposed a mechanism. Our results, which suggest the range of local curvature induced and sensed by FBP17, give an insight into the role of BAR domain proteins in the context of membrane structural fluctuations.