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

2025 · doi:10.64898/2025.12.05.692541
preprint OA: closed CC-BY-NC-ND-4.0
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This paper develops coarse-grained Martini 3 models for azobenzene and azobenzene-based photoswitchable lipids, designed to modulate membrane biophysical properties using light. The authors validate the models against atomistic reference simulations and then use them to study how light-driven switching affects lateral phase separation, protein flexibility, and membrane permeability, reporting agreement with experimental data reported in the literature. A stated limitation is that the work is framed as coarse-grained modeling for large membrane systems, which inherently abstracts molecular detail compared with atomistic approaches. This paper does not explicitly discuss endometriosis or adenomyosis; it was included in the corpus via a keyword match in the upstream search index.

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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.
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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. Competing Interest Statement The authors have declared no competing interest.

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License: CC-BY-NC-ND-4.0