AI-guided transition path sampling of lipid flip-flop and membrane nanoporation
Matthias Post, Gerhard Hummer · 2025
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Description
Matthias Post and Gerhard Hummer let an AI guide simulations of fat molecules sneaking across cell membranes, in a 2025 study. Membranes are double layers, and a lipid that flips from one face to the other changes the membrane's makeup. Cells run machines to control this; unaided flips are rare and hard to catch in simulation. Their method starts runs near the tipping point and trains a neural net on the fly to judge which way a lipid will commit.
Four flip styles emerged. In a coarse model, lipids tunneled through the dry middle alone. In atom-level models, water briefly poked pores or threads through, and lipids rode them across. Cholesterol, by contrast, tunneled dry everywhere. In the net's huge feature space, the path to flipping looked nearly straight. The work maps routes that membrane biology must speed up or block.
Catalog record
| CREATOR | Matthias Post, Gerhard Hummer |
|---|---|
| YEAR | 2025 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 59 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |