Molecular dynamic simulations of bio-nanocomplexes involfing LDH nanoparticles and short-strand DNA/RNA

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A variety of organic structures can be intercalated into layered double hydroxides (LDH) structures, making LDH nanoparticles highly promising vehicles for drug delivery and gene therapy applications. The nature of the interactions between DNA (or other target molecules) and the LDH nanoparticles is, however, poorly understood. We report recently developed MD simulations which explore and characterize the nature of interactions between short-strand DNA/RNA and LDH nanoparticles, leading ultimately to a joint computational and experimental attack on the controversial questions relating to the mechanism of transfection, endocytosis, of these particles through the cell membrane. Even though MD simulation techniques, at this stage, do not describe completely the succession of these complex bio-mechanisms, they do provide accurately and, in a very short amount of time, snapshots of model-interactions that contribute to explain the general mechanism. These hybrid models combine existing forcefield parameters obtained from mineral and biomolecular databases into efficient large scale simulations based on the AMBER platform.

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Journal: TechConnect Briefs
Volume: 3, Nanotechnology 2008: Microsystems, Photonics, Sensors, Fluidics, Modeling, and Simulation – Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, Volume 3
Published: June 1, 2008
Pages: 670 - 672
Industry sector: Advanced Materials & Manufacturing
Topic: Informatics, Modeling & Simulation
ISBN: 978-1-4200-8505-1