Designing nanoparticle translocation through membranes by computer simulations.
Nanoparticle penetration into cells is an important process in drug/gene delivery. Here, we successfully design one type of novel nanoparticles with ligands decorating its surface by dynamic bonds and find that the nanoparticle can spontaneously penetrate through membranes by using dissipative particle dynamics simulations. Moreover, the physical parameters of both ligands (for example, ligand type and density) and nanoparticles (such as size and shape) have significant effects on penetration efficiency and translocation time. Especially for nanoparticles with anisotropic shapes or asymmetric surface decoration, the penetration efficiency may reach about 80%. We also provide insights into the interaction between nanoparticles and asymmetric membranes and find that the membrane asymmetry can even increase the penetration efficiency to above 90%. The present study suggests a potential way to translocate novel nanoparticles through membranes, which may provide new ideas for future experimental nanoparticle design and drug delivery.
National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093, China.
Hong-Ming
HM
Ding
Wen-de
WD
Tian
Yu-Qiang
YQ
Ma
D001692:Biological Transport; D002462:Cell Membrane / Q000378:metabolism*; D003198:Computer Simulation; D015195:Drug Design; D057927:Hydrophobic and Hydrophilic Interactions; D007101:Immersion; D008024:Ligands; D058635:Lipid-Linked Proteins / Q000737:chemistry / Q000378:metabolism; D008863:Microspheres; D008958:Models, Molecular; D008968:Molecular Conformation; D053758:Nanoparticles / Q000737:chemistry; D013499:Surface Properties; D014867:Water / Q000737:chemistry
D008024:Ligands; D058635:Lipid-Linked Proteins; D014867:Water