Molecular Dynamics Study of Lipid-Modified DNA Self-Assembly and Interaction with Bilayer Membranes
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초록
내용
An amphiphilic single-stranded DNA (U4T) contains four lipophilic uracil nucleobases at the 5'-end. The lipid-modified uracil bases aggregate, formingspherical micelles with a hydrophobic core and DNA corona in an aqueous phase. In addition, U4Ts enhance cell permeability through the interactionbetween the uracil bases and the lipid bilayer of a cell membrane. In this research, the aggregation of U4Ts and the U4T-bilayer interaction were studied bymolecular dynamics simulations. We investigated the self-assembly behavior of U4Ts within a specified time and determined the aggregation number of U4Tmicelles by coarse-grained (CG) simulations. Furthermore, we observed the interactions of U4Ts and dipalmitoylphosphatidylcholine bilayer by all-atom (AA)and CG simulations. We found that U4Ts can aggregate into spherical micelles with excellent stability and are capable of docking onto cell membranes.