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Supercomputers used to accelerate research on coronavirus cure

Supercomputers allow researchers to carry out experiments that would otherwise be impossible because they are too small or too large, too fast or too slow, or simply too expensive. Combining supercomputers with large data allows researchers to solve problems by analysing Big Data and enabling exploration of new areas.

Supercomputers have become very important in medicine and public health issues. Researchers are using a combination of experiment and molecular simulations to understand how, at a molecular level to replicate how diseases work.

Simulating these systems in realistic biological environments for the long timescales required to understand viruses like COVID-19 has not previously been possible.

The additional speed and capacity of supercomputers allows the researchers to gain a more detailed understanding through realistic simulations, allowing them to shorten the time between research and real impacts for everyone.

Computer Simulations Speed Up Time- Intensive Lab Processes

Computer simulations can examine how different variables react with different viruses. Each of these individual variables can comprise billions of unique data points. When these data points are compounded with multiple simulations, this can become a very time-intensive process if a conventional computing system is used.

Viruses infect cells by binding to them and using a ‘spike’ to inject their genetic material into the
host cell. To understand new biological compounds, like viruses, researchers in wet labs grow the micro-organism and see how it reacts in real-life to the introduction of new compounds. This is a slow process without powerful computers that can perform digital simulations to narrow down the range of potential variables.

IBM’s Summit is one of the world’s most powerful high-performance computing facilities. The Summit supercomputer has tens of thousands of processors covering an area that is as large as two tennis courts at Oak Ridge National Laboratory (ORNL). This lab has more computational power than one million top-of-the-line laptops.

Scientists are using supercomputers to run digital stimulations of 8,000 molecules interacting with the virus to find candidate molecules that might work. They have found 77 that might and those are currently being tested in labs.

“It took us a day or two, whereas it has traditionally taken months on a normal computer,” said Jeremy Smith, director of the University of Tennessee/ORNL Centre for Molecular Biophysics and principal researcher in the study.

While simulations alone cannot find a treatment that will work, this project was able to find 77 candidate molecules that can now be tested in trials.

Accelerate Understanding of Diseases

Using a mix of AI techniques, researchers will be able to identify patterns in the function, co-operation, and evolution of human proteins and cellular systems. Greater understanding of how these patterns work will help the the drug discovery process.

“Summit was needed to rapidly get the simulation results we needed. It took us a day or two, whereas it would have taken months on a normal computer,” said Jeremy Smith, director of the lab’s Centre for Molecular Biophysics.

The results obtained from the Summit supercomputer does not mean that a cure for the new coronavirus has been found but it is hoped that the computer’s findings will assist with studies in the future giving scientists a focused framework to further investigate the identified compounds. After further investigation it will reveal if any of them have the required characteristics to attack and kill the virus.

“We are very hopeful, though, that our computational findings will both inform future studies and provide a framework that experimentalists will use to further investigate these compounds. Only then will we know whether any of them exhibit the characteristics needed to mitigate this virus.” said the Director of the lab’s Centre for Molecular Biophysics.

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Qlik’s vision is a data-literate world, where everyone can use data and analytics to improve decision-making and solve their most challenging problems. A private company, Qlik offers real-time data integration and analytics solutions, powered by Qlik Cloud, to close the gaps between data, insights and action. By transforming data into Active Intelligence, businesses can drive better decisions, improve revenue and profitability, and optimize customer relationships. Qlik serves more than 38,000 active customers in over 100 countries.

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CTC Global Singapore, a premier end-to-end IT solutions provider, is a fully owned subsidiary of ITOCHU Techno-Solutions Corporation (CTC) and ITOCHU Corporation.

Since 1972, CTC has established itself as one of the country’s top IT solutions providers. With 50 years of experience, headed by an experienced management team and staffed by over 200 qualified IT professionals, we support organizations with integrated IT solutions expertise in Autonomous IT, Cyber Security, Digital Transformation, Enterprise Cloud Infrastructure, Workplace Modernization and Professional Services.

Well-known for our strengths in system integration and consultation, CTC Global proves to be the preferred IT outsourcing destination for organizations all over Singapore today.

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Planview has one mission: to build the future of connected work. Our solutions enable organizations to connect the business from ideas to impact, empowering companies to accelerate the achievement of what matters most. Planview’s full spectrum of Portfolio Management and Work Management solutions creates an organizational focus on the strategic outcomes that matter and empowers teams to deliver their best work, no matter how they work. The comprehensive Planview platform and enterprise success model enables customers to deliver innovative, competitive products, services, and customer experiences. Headquartered in Austin, Texas, with locations around the world, Planview has more than 1,300 employees supporting 4,500 customers and 2.6 million users worldwide. For more information, visit www.planview.com.

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SIRIM is a premier industrial research and technology organisation in Malaysia, wholly-owned by the Minister​ of Finance Incorporated. With over forty years of experience and expertise, SIRIM is mandated as the machinery for research and technology development, and the national champion of quality. SIRIM has always played a major role in the development of the country’s private sector. By tapping into our expertise and knowledge base, we focus on developing new technologies and improvements in the manufacturing, technology and services sectors. We nurture Small Medium Enterprises (SME) growth with solutions for technology penetration and upgrading, making it an ideal technology partner for SMEs.

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HashiCorp provides infrastructure automation software for multi-cloud environments, enabling enterprises to unlock a common cloud operating model to provision, secure, connect, and run any application on any infrastructure. HashiCorp tools allow organizations to deliver applications faster by helping enterprises transition from manual processes and ITIL practices to self-service automation and DevOps practices. 

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IBM is a leading global hybrid cloud and AI, and business services provider. We help clients in more than 175 countries capitalize on insights from their data, streamline business processes, reduce costs and gain the competitive edge in their industries. Nearly 3,000 government and corporate entities in critical infrastructure areas such as financial services, telecommunications and healthcare rely on IBM’s hybrid cloud platform and Red Hat OpenShift to affect their digital transformations quickly, efficiently and securely. IBM’s breakthrough innovations in AI, quantum computing, industry-specific cloud solutions and business services deliver open and flexible options to our clients. All of this is backed by IBM’s legendary commitment to trust, transparency, responsibility, inclusivity and service.

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