Uncovering Molecular Mechanisms of Legionnaires' Disease: Coarse-Grained Martini Simulations of T4SS

Legionnaires' disease is a serious lung disease caused by Legionella pneumophila. The type IV secretion system (T4SS) is central to the infection process by delivering effector proteins into host cells. Recent breakthroughs have determined the atomistic structure of the T4SS, however much is still unknown about the molecular mechanisms behind the its function and potential as a drug target. To develop simulations of relevant duration, we built a coarse-grained model using the Martini force field for molecular dynamics in GROMACS. To validate the thermodynamic properties of the Martini force field during our simulations, we benchmarked the performance of computed signatures for Martini simulations against fully atomistic simulations in several simple cases.