Primary lipid vesicle fusion events: Pathways, forces, energetics

Fusion of lipid vesicles and membranes is a fundamental intra- and intercellular transport mechanism, mediated, controlled, and triggered by a complex machinery of fusion proteins. By atomistic simulations, we will calculate the free energy profiles along the fusion pathways determined during the past funding period, with a particular focus on the hemifusion and subsequent pore expansion steps. To structurally interpret the experimentally determined fusion kinetics, we will further use a generalized Helfrich model to disentangle which parts of the pore dictate the energetics and kinetics of the involved topological changes.