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Supercomputer modelling helps understand commonly used drugs

A researcher from The Australian National University has modelled the activity of six common pharmaceutical drugs used in pain relief, anaesthetics and epilepsy treatments using the NCI supercomputer.

Two side-by-side visualisations of molecules interacting.

The binding modes of a particular drug compound (PF-5215786) in A) neutral and B) charged states.

Supercomputer modelling allows Dr Amanda Buyan to understand the interaction between the drugs and their target cells at a molecular level, using bigger and more complex simulations to see previously unknown details.

Dr Buyan says, “Understanding the molecular detail of how these drugs work gives us clues to why they might be affecting a part of the body that we want while also causing unwanted effects on other parts of the body.”

The research process involved running large molecular dynamics simulations on over 2000 computer cores simultaneously. This is around 1000 times the cores found in a standard laptop, and allows much larger simulations to be run more efficiently.

In many cases, using a supercomputer for scientific computing enables otherwise impossible research to take place. Furthermore, it gives scientists the freedom to increase the ambition and scope of their research beyond what they previously thought was the limit.

Dr Buyan says, “The NCI supercomputer is a major part of our research process. Without the computational performance it provides, doing this kind of work would be much slower and lead to far fewer new discoveries.”

To read the published paper, visit http://www.pnas.org/content/early/2018/02/20/1714131115.short

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