Highlights of our Work
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made with VMD
Nanotechnology is flourishing today, for example building entire chemistry laboratories on a small chip. In doing so nanoengineers experiment with different materials, one of the latest being good old plastic, chemically known as polyethylene terephthalate, or PET. Presently, nanometer-size pores, so-called nanopores, are built from silicates and PET membranes. To image how nanopores filter ions (see the Mar 2009 highlight) or affect DNA mechanics (see the Feb 2009 highlight) one can employ molecular dynamics (MD) simulations using NAMD. Such simulations provide a realistic representation of the devices, which can be employed to improve the technical uses of nanopores. In a recent publication, MD simulations revealed that the conduction properties of PET nanopores are controlled by chemical properties of the inner surfaces of the nanopores, for example, if surface groups sticking into the nanopore are protonated or not. The studies show once more the value of molecular dynamics simulations as computational microscopes, providing to nanoengineers the atomic-level visualization of extremely small devices. More information is available on our PET nanopore website.