Molecular Mechanism of Ultrasound-Induced Structural Defects in Liposomes: A Nonequilibrium Molecular Dynamics Simulation Study

The use of ultrasound in combination with liposomes is a promising approach to improve drug delivery. To achieve an optimal release rate, it important understand how induces pathways on the liposome surface where drugs can be released from liposome. this end, we carry out large-scale ultrasound-induced molecular dynamics simulations for three single lipid component formed commonly used phospholipids: 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC), 1,2-dipalmitoylphosphatidylcholine (DPPC), or phosphatidylcholine (POPC). results show that detachment two leaflets DOPC surface, suggesting pathway may through low packing areas stretched surface. In contrast, pore formation DPPC and DOPC, could escape liposomes. While leaflet transient are mechanisms DPPC, respectively, both liquid-ordered liquid-disordered phases, mechanism switched going phase POPC By adding 30% mol cholesterol, observed all We found origin determines competition between intraleaflet interleaflet interacting energy lipids. connection experimental theoretical modeling discussed some detail.