title: Computational and experimental approaches for investigating nanoparticle-based drug delivery systems.
abstract: Most therapeutic agents suffer from poor solubility, rapid clearance from the blood stream, a lack of targeting, and often poor translocation ability across cell membranes. Drug/gene delivery systems (DDSs) are capable of overcoming some of these barriers to enhance delivery of drugs to their right place of action, e.g. inside cancer cells. In this review, we focus on nanoparticles as DDSs. Complementary experimental and computational studies have enhanced our understanding of the mechanism of action of nanocarriers and their underlying interactions with drugs, biomembranes and other biological molecules. We review key biophysical aspects of DDSs and discuss how computer modeling can assist in rational design of DDSs with improved and optimized properties. We summarize commonly used experimental techniques for the study of DDSs. Then we review computational studies for several major categories of nanocarriers, including dendrimers and dendrons, polymer-, peptide-, nucleic acid-, lipid-, and carbon-based DDSs, and gold nanoparticles. This article is part of a Special Issue entitled: Membrane Proteins edited by J.C. Gumbart and Sergei Noskov.
authors.affiliation: Centre for Molecular Simulation, Department of Biological Sciences, University of Calgary, Calgary, AB T2N 1N4, Canada.
authors.forename: M
authors.initials: M
authors.lastname: Ramezanpour
authors.affiliation: Department of Physics, Simon Fraser University, Burnaby, BC V5A 1S6, Canada.
authors.forename: S S W
authors.initials: SS
authors.lastname: Leung
authors.affiliation: Centre for Molecular Simulation, Department of Biological Sciences, University of Calgary, Calgary, AB T2N 1N4, Canada.
authors.forename: K H
authors.initials: KH
authors.lastname: Delgado-Magnero
authors.affiliation: Department of Molecular Biology and Biochemistry, Simon Fraser University, Burnaby, BC V5A 1S6, Canada.
authors.forename: B Y M
authors.initials: BY
authors.lastname: Bashe
authors.affiliation: Department of Physics, Simon Fraser University, Burnaby, BC V5A 1S6, Canada; Department of Molecular Biology and Biochemistry, Simon Fraser University, Burnaby, BC V5A 1S6, Canada.
authors.forename: J
authors.initials: J
authors.lastname: Thewalt
authors.affiliation: Centre for Molecular Simulation, Department of Biological Sciences, University of Calgary, Calgary, AB T2N 1N4, Canada.
authors.forename: D P
authors.initials: DP
authors.lastname: Tieleman
mesh_terms: D002462:Cell Membrane / Q000737:chemistry* / Q000648:ultrastructure; D003198:Computer Simulation; D004058:Diffusion; D015195:Drug Design; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D008051:Lipid Bilayers / Q000737:chemistry*; D008560:Membrane Fluidity; D008956:Models, Chemical; D053769:Nanocapsules / Q000737:chemistry*
chemical_list: D008051:Lipid Bilayers; D053769:Nanocapsules
keywords: Biological membrane; Computer modeling; Drug delivery system; Experimental techniques; Gene nanocarrier; Nanoparticle