Molecular dynamics simulations of intracellular lipid droplets: a new tool in the toolbox

Lipid droplets (LDs) are ubiquitous intracellular organelles with a central role in multiple lipid metabolic pathways. However, identifying correlations between their structural properties and their biological activity has proved challenging, owing to their unique physicochemical properties as compared with other cellular membranes. In recent years, molecular dynamics (MD) simulations, a computational methodology allowing the accurate description of molecular assemblies down to their individual components, have been demonstrated to be a useful and powerful approach for studying LD structural and dynamical properties. In this short review, we attempt to highlight, as comprehensively as possible, how MD simulations have contributed to our current understanding of multiple molecular mechanisms involved in LD biology. In this Perspective review, we offer a comprehensive overview of computational studies on lipid droplets biology, with a specific focus on molecular dynamics simulations. Revisiting key contributions, we highlight the pivotal role of these studies in advancing our understanding of lipid droplets, for both mechanistic and physiological aspects. image