Supercomputer simulations help develop new approach to fight antibiotic resistance

Supercomputer simulations help develop new approach to fight antibiotic resistance


Antibiotic resistance is a phenomenon when bacteria, fungi, viruses become resistant to drugs which are used to treat infections caused by these bugs. So what’s unique about this particular research is a combination of experimental and computational approaches to find compounds that will target the resistance to antibiotics. In this case we were after multidrug efflux pumps. These are proteins that pump out antibiotics from cells and we tried to prevent this multidrug efflux pump from assembling into functional complexes. So we were after protein-protein interactions and not after biological activity, so this is unique and novel in this study. We used Titan for some of this work. There’s a parallel computation and experiment, you know, these two pillars of science, computer simulation and experiment together give you understanding and allowed us to find these molecules that work to stop the efflux. And the way we do it is we do something called docking, like a key in a lock, so the lock would be part of the efflux pump and you need to find a key fits it. And now what Titan can do it can search through millions of these keys very quickly to find out which ones are most likely to fit and so that’s what was done in the supercomputing. And the experimentalists they experiments to to see what these chemicals would do and how well they inhibit efflux and if it’s really efflux that’s inhibited. The Department of Energy and having these very powerful supercomputers, this is a resource that can be used to well beyond the energy sciences. It can be used in any type of science or engineering and this is an example where the supercomputers are proving their worth in meeting unmet medical needs.

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