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약물전달 복합체와 지질 멤브레인 간의 상호작용에 관한 분자모델링
이환규 한국공업화학회 2015 한국공업화학회 연구논문 초록집 Vol.2015 No.0
Molecular dynamics simulations of ionic liquids, PEGylated carbon nanotubes and antimicrobial peptides were simulated with lipid bilayers using all-atom and coarse-grained models. The following topics will be presented: (1) the binding and insertion of imidazolium-based ionic surfactants into lipid bilayers (2) the conformation of polyethylene glycol on carbon nanotube: mushroom-brush transition (3) synergistic effects of magainin 2 and PGLa on their heterodimer formation, aggregation, and insertion into the bilayer (4) the effects of PEGylation on the binding interaction of magainin 2 and tachyplesin I with lipid bilayer surface.
이환규 한국공업화학회 2020 한국공업화학회 연구논문 초록집 Vol.2020 No.-
Nanoparticles such as PEGylated liposomes, dendrimers, carbon nanotubes, and antimicrobial peptides have biomedical applications such as antitumor therapeutics and drug delivery. These applications require the understanding on the interaction of those with cell membranes, thus interactions of PEGylated nanoparticles, biopolymers, and membranes have been studied using all-atom and coarse- grained molecular dynamics simulations. The following topics will be presented: (1) conformation and hydrodynamics of PEG; (2) self-assembly and phase behavior of PEGylated liposomes, bicelles, and micelles; (3) lipid bilayer curvature and pore formation induced by differently sized, shaped, charged, and concentrated PEGylated peptides and nanoparticles; (4) adsorption of plasma proteins onto PEGylated lipid bilayers: the effect of PEG size and grafting density. This work aids in the rational design of nanoparticle size, shape, and surface properties for nanomedicine applications.