Living organisms constantly remodel the structure, topology, composition, and chemistry of their lipid membranes using elaborate protein machineries. Molecular simulations of membrane remodeling processes remain challenging because of large spatial scales, long time scales as a result of high energetic barriers and the slow intrinsic dynamics of membranes, and the incompatibilities of changes in membrane topology with periodic boundary conditions. In my presentation, I will present results of our computational and theoretical studies of membrane dynamics and remodeling in autophagy, nuclear transport, infection, and drug delivery. I will highlight our attempts at addressing challenges, for instance by using membrane leaflet asymmetry to modulate the membrane insertion propensity and the energetics of membrane shape changes.

Molecular simulations of membrane dynamics and remodeling

ACS Spring 2022

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