Modeling protein-lipid interactions in mechanisms of cell death

Abstract

Specific molecular interactions regulate cellular signaling cascades for proper function and in the presence of disease. One of the major challenges of current drug therapies is drug-resistance development. Molecular-level understanding of mechanisms of disease can enable better design of therapeutics. Molecular dynamics simulations can be a powerful tool to study the dynamics of a system based on the physical and thermodynamic forces that govern it. Here we provide insights from long all-atom simulation trajectories of protein-lipid interactions at the plasma membrane (PM) interface that are key for the execution of necroptosis - a caspase-independent form of programmed cell death.