Characterizing Membrane Association and Periplasmic Transfer of Bacterial Lipoproteins through Molecular Dynamics Simulations (Structure)

Rao et al. use molecular dynamics simulations to explore the lipids interactions of bacterial lipoproteins with both inner and outer membranes. They describe a workflow for performing simulations of lipid-anchored proteins, calculate the free energies for transfer of a lipoprotein from inner to outer membrane, via LolA and LolB, and hypothesize how the LolCDE mechanotransducer facilitates membrane extraction of a transported lipoprotein.