Affiliation : Department of Chemistry Engineering, Dankook University

Title : MD Simulations of Polymers, Nanoparticles, and Membranes for Drug Delivery Applications

Date : December 2, 2015

Location : Science building 604

Time : 5 pm

​Abstract

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.

​