GENCI, CEA, CPU and Atos arm European scientists against COVID19 with HPC facilities

Paris, April 28, 2020

Two of the most impressive supercomputers in France, Joliot-Curie, operated at the CEA’s supercomputing centre (TGCC), and Occigen, operated at CPU’s supercomputing centre (CINES), are supplying urgent computing obtain to big computer system means to European analysis groups included in the fight versus COVID-19. The aim is to carry out epidemiological reports of COVID-19 virus spread, comprehend its molecular composition and habits and massively screen and exam potential long term molecules, to speed up the lookup for an helpful vaccine and aid the worldwide fight versus the virus. The two supercomputers are dependent on Atos’ BullSequana platform, worldwide chief in electronic transformation.

Just after only a couple of weeks of GENCI’s COVID 19 quickly keep track of obtain, GENCI, the French nationwide large-effectiveness computing agency, announces that there are now extra than 20 scientifically diverse COVID19 tasks, working on its 3 nationwide supercomputers between which are Joliot-Curie and Occigen, jointly with Jean Zay at IDRIS, with the committed help of aid groups in these facilities.


Joliot-Curie at TGCC

Joliot-Curie, with its 22 petaflop/s, is the most impressive supercomputer in France committed to academic and industrial open analysis. As part of PRACE (Partnership for Advanced Computing in Europe), European researchers are relying on Joliot-Curie to operate today a few COVID-19 big scale tasks in the context of the PRACE COVID-19 Quick Observe contact. Just one undertaking simulates the practical proteins of the SARS-CoV-2 virus designed from millions of atoms to comprehend the mechanisms of the virus infection in purchase to produce therapeutics. The other undertaking utilizes computational screening, a effectively-acknowledged approach made use of in drug discovery, to detect and improve viral protein inhibitors, molecules which are capable of blocking the SARS-Cov-2 protein. This undertaking could help supporting the enhancement of a treatment to sluggish down the COVID-19 outbreak.

The previous undertaking brings together the review of the influence of antimalarial medicine on various human coronary heart pace forms using into account a range of comorbidities that could be existing in the infected inhabitants, and also utilizes computational fluid dynamics (CFD) to much better comprehend the complex hemodynamics connected with Nord-South Syndrome.

In addition to these PRACE COVID-19 Quick Observe tasks, groups of researchers are carrying out preparatory simulations on priority nationwide allocations of computing ability on the Joliot-Curie supercomputer. For case in point, researchers from the Grenoble Interdisciplinary Investigate Institute (IRIG) and the CEA’s Joliot Institute are doing work on the lookup of inhibitors in COVID-19. The SPIKE protein makes it possible for the virus to penetrate the mobile membrane. Thanks to the simulation of the digital composition of the protein and the connected inhibitor, it is doable to give exact details on the toughness of the inhibition but also structural details to detect the amino acids worried and their connected polarities. This original function designed it doable to validate the solution and consequently to submit a fifteen-million-hour undertaking to PRACE to review the microscopic and thermodynamic elements that could or could not favour the interaction