Nanosensors for next generation drug screening

One promising path for future drug screening technologies is to examine the binding of ligands to target proteinsat the single molecule level by passing them through nanometer sized pores and measuring the change in porecurrent during translocation. With the aim of evaluating such technologies we perform virtual experiments onthe translocation of proteins through silicon nitride nanopores. These simulations consist of large scale, fullyatomistic models of the translocation process that involve steering a test protein through the nanopore on atimescale of tens of nanoseconds. We make a comparison between theoretically expected and simulated values ofthe current drop that is seen when the protein occupies the pore. Details of the stability of the protein and thepreservation of its function as measured by its secondary and tertiary structure will be presented to validate boththe simulation results and the fundamental design of the proposed device. Finally, the results will be placed inthe context of experimental work that combines nanofabrication and microuidics to create a high throughput,low cost, drug screening device.Keywords: nanosensors, single molecule sensing, molecular dynamics, molecular simulation, drug screening,nanotechnology, microuidics