Computational study of lipid-modified DNA: self-assembly and interaction with bilayer membrane
발표자
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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 forming spherical micelles with the hydrophobic core and DNA corona in an aqueous phase. In addition, U4Ts enhance cell permeability by the interaction between the uracil bases and lipid bilayer of a cell membrane. In this research, the aggregation of U4Ts and the U4T-bilayer interaction were studied by molecular dynamics (MD) simulations. We observed the aggregation of U4Ts by coarse-grained (CG) simulations and the interactions of U4Ts and dipalmitoylphosphatidylcholine (DOPC) bilayer by all-atom (AA) simulations. Consequently, U4Ts can aggregate into spherical micelles with excellent stability and are capable of docking onto cell membranes.