Success Stories

 
Model of the SARS-CoV-2 spike protein
Success Stories

Understanding the structure and dynamics of the spike protein

The spike protein of SARS-CoV-2 has been the focus of a huge collective effort in computational research to fight the COVID-19 pandemic. It is crucial to the virus’s function, and also represents the best target for treating the disease. Gerhard Hummer of the Max Planck Institute of Biophysics has been leading a project that aims to elucidate the structure and dynamics of this infamous protein.

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representation of funnel-metadynamics
Success Stories

Old drugs against a new threat

Getting new drugs approved is a lengthy process and so, in the fight against COVID-19, our best hope is to use ones that have already been approved. Vittorio Limongelli and his group from the University of Lugano USI are using their world-leading computational methodologies to identify the best candidates for the job against a number of molecular targets.

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SARS-CoV-2 spike glycoprotein-heparin interaction
Success Stories

Interactions of the spike protein and heparin

For the infamous SARS-CoV-2 spike protein to bind to human cells, it must initially attach itself to carbohydrate molecules known as heparan sulphate proteoglycans. Studying this interaction is the basis of a project led by Rebecca Wade of Heidelberg Institute for Theoretical Studies (HITS) and Heidelberg University, which will also investigate the potential antiviral properties of heparin, a drug first discovered over 100 years ago.

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conformational states of SARS-CoV-2 spike
Success Stories

Drugging the undruggable

Computational approaches represent the future of rational drug design, and there has been no better time for this to be proven than during the onset of the pandemic. Professor Francesco Gervasio of University College London has been leading a many-pronged approach to finding therapeutics to fight the virus that has swept across the world, each of which relies on the power of HPC.

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Structure SARS-Cov2
Success Stories

Conformational spaces of SARS-CoV-2 drug targets

Providing accurate details about drug targets on the SARS-CoV-2 virus is a crucial step towards finding effective treatments for the disease. Professor Jean-Philip Piquemal of Sorbonne University has been using newly-developed codes to explore the conformational spaces of two of the main drug targets on the virus, and in doing so has carried out some of the longest ever simulations of their kind.

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Cover image: The illustration shows multiple layers of lithium ions intercalated into two atom-thin sheets of graphene.
Project Access Success Stories

Simulations help to tailor the properties of 2D materials

Be it for more efficient energy harvesting and storage or for better superconductors — Arkady Krasheninnikov’s simulations carried out with the help of PRACE resources, provide a better understanding of promising 2D materials and a basis to create new materials with tailored properties. His work has made him one of the most cited researchers in his field worldwide.

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Simulated air vorteces around an aricraft wing section
Project Access Success Stories

Future aircraft wings will be able to adapt their shape mid-flight

A team of scientists developed and optimised a concept for wing components that, thanks to electrically driven actuators, are able to adapt their shape as well as their vibratory behaviour during flight. This design considerably improves an aircraft’s aerodynamic performance and reduces fuel consumption. To achieve their remarkable results, the team performed extensive simulations using PRACE supercomputing resources in order to understand and control the turbulence around aircraft wings.

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SHAPE Success Stories

Automating aircraft design and optimisation

Optimising the shape of aircraft to improve fuel efficiency and reduce the noise they make is a task normally carried out by highly-skilled professionals using high fidelity computational fluid dynamics tools. Swedish start-up Airinnova has been looking to change this, however, using resources provided by the PRACE SHAPE programme to fully automate parts of the optimisation process.

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SHAPE Success Stories

Keep on truckin’: Fluid dynamics for the transport sector

CO2 emissions from the transport sector are increasing, and at this point there are few signs of this trend reversing. Torbjörn Larsson of Creo Dynamics has been running a PRACE project that aimed to iron out some of the issues involved in running HPC simulations that can help improve the design of large vehicles and therefore reduce emissions.

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Project Access Success Stories

Optimising laser-powered particle acceleration

Powering particle accelerators with lasers has the potential to turn what is at present a hugely expensive but vital scientific tool into something far more accessible. Dr Thomas Kluge has been leading a project investigating the crucial phase just before the emission of ultra-intensity laser pulses that are used to accelerate ions.

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