Martini 3 coarse-grained models of azobenzene-based photolipids: Modulation of membranes with light

Abstract

Photoswitchable lipids offer an attractive way to manipulate the biophysical properties of membranes by means of light. Their application to modulate membrane properties, manipulate membrane proteins, and photocontrol cargo release is gaining popularity. Here, we present coarse-grained Martini 3 models for azobenzene and azobenzene-based photoswitchable lipids. Our models show good agreement with atomistic reference simulations. Furthermore, we apply our coarse-grained photolipid models to study photocontrol of lateral phase separation, protein flexibility, and membrane permeability. The results agree well with experimental data from the literature and highlight the broad applicability of our Martini 3 photolipid models. They will enable studying the impact of photolipid switching on large membrane systems as well as on their (bio)molecular interaction partners.