POS8-0528
Multi-scale MD simulations uncover lipid-DNA self-assembly and membrane insertion driving cellular uptake
Topic
S8. Frontiers of Functional Polymers in Biology and Medicine
When and Where
Oct 1, 2026
08:30 - 09:30
Room 301 (Grand Ballroom)
Session Chairs
Jinkee HONG
Ki Su KIM
Presenter(s)
Eunryul Jeon (Pukyong National University)
Co-Author(s)
Abstract
- Amphiphilic lipid-modified DNA (U4T) self-assembles into spherical micelles with optimal aggregation number N=24, as determined by MARTINI coarse-grained and Gromacs all-atom simulations. Our multi-scale MD revealed a novel receptor-independent endocytosis mechanism: all-atom simulations showed spontaneous lipid insertion into DOPC bilayers, while coarse-grained simulations demonstrated membrane curvature formation upon U4T docking. These computational findings were validated experimentally using artificial membrane systems and live cells, confirming membrane interaction-mediated endocytosis rather than conventional receptor-mediated pathways. This multi-scale approach provides new insights for developing lipid-DNA-based drug delivery platforms.
