资源环境科技发展态势分析平台

14/04/2020

Supercomputers at STFC’s Hartree Centre at Daresbury Laboratory are speeding up the search in a massive global project to find the best existing anti-viral drugs that are most effective for treating for COVID-19 – and anyone with a personal computer can help!

Ultrastructural morphology exhibited by coronaviruses
(Credit: Alissa Eckert, MS; Dan Higgins, MAMS)

The Folding@home project, led by the Washington University School of Medicine, is enabling people from across the globe to lend any unused background capacity from their personal computers to power simulations that will give a better understanding of proteins and how they behave.

Understanding protein behaviour is critical to the understanding of diseases and the discovery of potential treatments. For humans, proteins are responsible for many functions we associate with life, such as taste, smell and muscle function. But viruses also have proteins that they use to suppress our immune systems and reproduce themselves. Made up of many moving parts, these proteins can ‘fold’ and change their shapes to adapt their function and impact. Whilst there are many experimental methods for determining protein structures, these only reveal a single snapshot of a protein’s usual shape. Seeing a protein in action could be key to identifying drugs already in existence that could potentially treat or disrupt the virus.

Through a global network of personal computers, the Folding@home project is now enabling the mass simulation, on an unprecedented scale, of how proteins fold and interact with potential drugs to treat COVID-19. However, before the network can receive and carry out the simulations to see how potential drugs interact with the proteins, Folding@home needs to design the drug simulations, which requires a large resource of computing power.

Cue STFC’s Hartree Centre, located at Sci-Tech Daresbury in the Liverpool City Region, which is providing its supercomputing capabilities to help design and generate potential drugs at speed, enabling them to be distributed more quickly across the network of thousands of Folding@home users and, most importantly, get results faster.

Alison Kennedy, Director of the STFC Hartree Centre, said: “We have a hugely powerful supercomputing capability at our disposal here at the Hartree Centre, so our staff were naturally looking for opportunities to contribute to global computational efforts to tackle the COVID-19 pandemic. The way this project works is to take a possible compound and use computer simulations to see how it interacts with the virus. It’s not a way to provide a vaccine, but if suitable antiviral compounds are identified, it could help to treat patients who have contracted the virus, which could help them to get better more quickly and reduce the burden on critical healthcare services.”

The team hopes to identify antiviral therapeutics that disrupt one or more of the proteins necessary for the lifecycle of COVID-19, which would help to prevent the further spread of the virus.

Anyone with a personal computer can contribute directly to the project

The Folding@home project is playing an essential role in understanding the mechanisms of disease, and most importantly COVID-19. It is bringing together a community of ‘citizen scientists’ who are volunteering to run simulations of protein dynamics on their personal computers with insights from this work helping scientists to better understand protein interactions, providing new opportunities to develop therapeutics.

Find out more about Folding@home, including what you can do to help at the website.

Information on how to get started and download the software at https://foldingathome.org/start-folding/. 

The Folding@home team recently held a Reddit #AskMeAnything for the public to ask questions about the project. Read more here.

Contact

Wendy Ellison

Daresbury Laboratory

Science and Technology Facilities Council

Tel: 01925 603232

wendy.ellison@stfc.ukri.org

The Hartree Centre

Part of the Science and Technology Facilities Council, and located at Sci-Tech Daresbury in Cheshire, the Hartree Centre accelerates the application of high performance computing, data science, big data analytics and cognitive techniques into industry.

Backed by over £170M funding from the Department of Business, Innovation and Skills, and with a strategic collaboration IBM to boost big data research in the UK, the Hartree Centre is helping businesses and research partners to use these tools to solve research challenges, and gain insights, value and competitive advantage for the UK.

In partnerships, the Hartree Centre is also developing the next generation of supercomputing architectures and software, combining existing best practice with innovation to deliver faster, more energy sustainable solutions capable of meeting the challenges of data intensive computing.

The Science and Technology Facilities Council (STFC)

The Science and Technology Facilities Council (STFC) is part of UK Research and Innovation – the UK body which works in partnership with universities, research organisations, businesses, charities, and government to create the best possible environment for research and innovation to flourish.

STFC funds and supports research in particle and nuclear physics, astronomy, gravitational research and astrophysics, and space science and also operates a network of five national laboratories as well as supporting UK research at a number of international research facilities including CERN, FERMILAB, the ESO telescopes in Chile and many more.

Visit stfc.ukri.org for more information. @STFC_Matters