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Zoe Cournia wins inaugural PRACE Ada Lovelace Award for HPC

Computational chemist Zoe Cournia was last year awarded the first ever PRACE Ada Lovelace Award for HPC for her work in computer-aided drug design. Here she talks about her work and how she believes more needs to be done to bridge the gap between researchers and the general public.
Zoe Cournia wins inaugural PRACE Ada Lovelace Award for HPC
Last year, Dr Zoe Cournia — a computational chemist at the Biomedical Research Foundation, Academy of Athens (BRFAA) — was presented with the inaugural PRACE Ada Lovelace Award for HPC. The award — named after the British mathematician widely thought to have written the first algorithm for a machine — was created to recognise women who have made outstanding contributions to the field of high performance computing in Europe.

Dr Cournia’s work involves using simulations to investigate how mutations in proteins can lead to cancer. Using data acquired from these simulations allows the researchers to investigate potential mechanisms by which small molecules can bind to mutated proteins and inactivate them. “We look at small cavities on proteins where small molecules can potentially bind,” explains Cournia. “We then design candidate drugs specifically for those cavities, which are then tested in the lab by our collaborators. We have come up with a number of candidate drugs, which have so far been shown to be effective in biological assays and mouse models.”

“I believe that our work is a good example of how computers help develop products that have the potential to save millions of lives worldwide. I am honoured to receive this prestigious award and hope that this serves as inspiration to other female researchers in the field.”

Cournia and her team are now advancing their projects, and are looking to move their research beyond the state-of-the-art. This will be achieved by mapping the entire landscape of motion of a mutant protein, simulating a system of 400,000 atoms. “We also want to try and recreate the proteins in virtual reality for educational purposes,” says Cournia. “This will be useful for us in helping us to grasp the movement of proteins and how drugs interact with them, and we also hope that students in schools can try it out to see for themselves what we are doing. Hopefully this might push some of them on to following a career in science!”

News of Cournia’s success has been well received in her home country, Greece, and she has subsequently been the subject of numerous articles and interviews. Her success has been featured in places such as national TV (NET, STAR channel, SKAI, Alpha), Lifo, politicsonline.gr and news247.gr, and she believes that this kind of publicity is much needed by the HPC community. “The award has helped to increase the visibility of HPC to the public and helped them realise how important a role it plays in our everyday lives,” she says. “Every product we use, from cell phones to cars at some point goes through a stage of testing which uses HPC.”

Science communication is in some ways successful; television programmes on astronomy and the natural world are some of the most popular in existence. However, there still remains a huge disconnect between the research community and the general public. “Many people think that research is impossible to understand,” says Cournia. “That is why it’s important to set an example showing that research and science is not difficult and is accessible to everyone. Awards like this help to demonstrate this.”

A recent survey in the UK revealed how one third of teenage girls do not think they are clever enough to consider science-based careers. Women remain underrepresented in the STEM fields, which was one of the main reasons behind the launch of PRACE’s Ada Lovelace Award for HPC. “It’s certainly a good idea to have female role models in this field,” says Cournia. “I think perceptions are starting to change now, and setting good examples can convince women and girls that it’s not a matter of gender, but a matter of preference of what you want to do in life.”

Cournia is working on a H2020 project called VI-SEEM that is aiming to encourage scientists in life sciences to get involved with their local e-infrastructures. “Hopefully our activities will introduce them to the benefits of working with computer resources and lead to great discoveries in the future."

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Keywords

HPC, High performance comupting, biomedical research, BRFAA, PRACE, Ada Lovelace, cancer, proteins, Greece, STEM
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