[2PS-053]
우수논문발표상 응모자Multi-scale MD simulations uncover lipid-DNA self-assembly and membrane insertion driving cellular uptake
발표자전은률 (부경대학교)
연구책임자곽민석 (국립부경대학교)
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.