Modeling of polypeptide- and polymer-conjugated nanoparticles for drug delivery application

H.K. Lee
Dankook University,

Keywords: MD simulation, drug delivery, PEGylation, liposome, self-assembly


Nanoparticles such as liposomes, dendrimers, and carbon nanotubes have many potential biomedical applications as antitumor therapeutics and drug delivery. These applications require the interaction of those with cell membranes, thus interactions of nanoparticles, polymers, and membranes have been studied using all-atom and coarse-grained molecular dynamics simulations. The following topics will be presented: (1) cell membrane curvature and pore formation induced by differently sized, charged, shaped, and concentrated nanoparticle (dendrimer) and linear polymer; (2) self-assembly and phase behavior of PEG-conjugated liposomes, bicelles, and micelles; (3) self-assembly of lipids and single-walled carbon nanotubes passing through cell membranes (SWNT); (4) parameterization of all-atom and coarse-grained models for simulations described above. This work aids in the rational design of synthetic peptides, nanoparticles, and drug complexes for drug delivery, and development of accurate nanopores for biosensor applications.