NEWSFLASHES
Mitigating the Impact of COVID-19 Pandemic: Research Projects at the GCS Centres
Newsflash 15/2020 –
On March 16, GCS called for the scientific community to leverage petascale high-performance computing (HPC) systems at its centres for research aimed at mitigating the impact of the COVID-19 pandemic. All applications for computing time related to research aimed at prevention, containment, remediation, or cures related to the coronavirus pandemic are being fast-tracked to ensure expedited access to HPC resources available at the High-Performance Computing Center, Stuttgart, the Jülich Supercomputing Center and the Leibniz Supercomputing Centre in Garching near Munich.
In addition to this effort, GCS–a hosting member of the Partnership for Advanced Computing in Europe, PRACE–also joined PRACE’s initiative pursuing the identical purpose on March 24.
The calls by GCS and by PRACE are open until further notice.
As of December 21, 2020, the following Covid-19 related research projects are active at the three GCS centres.
High-Performance Computing Center Stuttgart (HLRS)
PrincipaI Investigator, Affiliation | Project title |
| Dr. Sebastian Klüsener, Federal Institute for Population Research | Development of a spatial age-structured microsimulation model to forecast intensive care unit demand during the COVID-19 pandemic |
| Prof. Evelina Tacconelli, University of Verona | Connecting European Cohorts to Increase Common and Effective Response to SARS-CoV-2 Pandemic |
Dr. José Antonio Encinar Hidalgo, Miguel Hernandez University, Spain | Potential inhibitors of a SARS-coV-2 protein, detection with Molecular Dynamics |
Prof. Dr. Chris Oostenbrink, University of Natural Resources and Life Sciences Vienna, Austria | Creation of models of the interaction between the viral Spike protein and the human ACE2 receptor, based on Gromacs |
Jülich Supercomputing Centre (JSC)
Overview of Covid-19 related research at Forschungszentrum Jülich/JSC
Principal Investigator, Affiliation | Project title |
| Prof. Alexander Schug, Forschungszentrum Jülich / JSC | Computational investigation of salt-effects on the stability of the viral spike receptor-binding domain – ACE2 activation complex of the Severe Acute Respiratory Syndrome Corona Virus 2 (SARS-CoV-2) |
| Jenia Jitsev, Forschungszentrum Jülich / JSC | Large-Scale Advanced Deep Transfer Learning for Fast, Robust and Affordable COVID-19 X-Ray Diagnostics |
Dr. Maria Vittoria Barbarossa, | Systemic epidemiological analysis of the COVID 19 epidemic |
Prof. Paolo Carloni, | Targeting 2019-nCoV proteins: a massively parallel approach in Jülich , in close collaboration with CINECA. |
Prof. Birgit Strodel, | COVID-19: Search for competitive inhibitors of the COVID-19 main protease enzyme |
Prof. Erich Wanker, | High-throughput small molecule docking auf SARS-CoV-2 Proteine |
Prof. Gordon Pipa, | Modelling Covid 19 spatio-temporal dynamics |
Dr. Alexander Viguerie, | Simulation of spatio-temporal Covid-19 spread using a coupled diffusion-SEIR model |
Prof. Valentin Gordelyi, | Discovery of inhibitors of SARS-CoV-2 protein E through modeling and virtual ligand screening |
Prof. Holger Gohlke, | Targeting the interaction of the SARS-Cov2/ACE2 complex with small molecule inhibitors |
Prof. Adolfo Poma, | Exploring large conformational changes of the SARS-CoV-2 Spike protein in complex with ACE2 receptor |
Prof. Alexander Schug, Forschungszentrum Jülich / JSC | Computational investigation of the inhibitory action of a hexapeptide on the viral entry of the Severe Acute Respiratory Syndrome Corona Virus 2 (SARS-CoV-2) |
Leibniz Supercomputing Centre (LRZ), Garching/Munich
Overview of Covid-19 related research at Leibniz Supercomputing Centre (LRZ) in Garching/Munich
| Principal Investigator, Affiliation | Project title |
Prof Dr Dieter Kranzlmüller, Leibniz Rechenzentrum (LRZ), | Deployment of INCITE software environment on SuperMUC-NG for COVID-19 research |
Prof Dr. med.vet. Andreas Pichlmair, Dr. Alexey Stukalov, | High-throughput analysis of proteomic data for innate immunity |
| Prof. Dr. Gerhard Hummer, Max-Planck-Institute for Biophysics, Frankfurt/Main | Antibody epitopes and inhibitor binding sites from structural dynamics of SARS-CoV-2 spike protein clusters |
HLRS – Projects awarded through PRACE
| Principal Investigator, Affiliation | Project title |
Prof. Francesco Luigi Gervasio, University College London, United Kingdom | Targeting the interface of the COVID-19 spike protein with the ACE2 receptor |
Francisco Javier Luque, University of Barcelona, Spain | Targeting conformational changes implicated in early events of viral entry |
| Dr Simone Melchionna, National Research Council (CNR), Italy | Biomechanic simulations for quantification of the ventilation/perfusion ratio in COVID-19 patients |
| Prof. Francesco Luigi Gervasio, University College London, United Kingdom | Identification and Design of drugs interfering with the host translational inhibitor nsp1 of SARS-CoV2 |
LRZ – Project awarded through PRACE
| Principal Investigator, Affiliation | Project title |
Daniel Soler Viladrich, Drug Discovery Department, Nostrum Biodiscovery (NBD), Spain | Polypharmacology-based antiviral design |
JSC – Project awarded through PRACE
| Project Initiator / Investigator, Affiliation | Project title |
EU initiated pan-European hackathon, led by the European Innovation Council | Hackathon “EUvsVirus” (24, 25, 26 April, https://euvsvirus.org/) |
| Dr. Rafael J. Villanueva, Universitat Politècnica de Valéncia, Spain | Calibration of the parameters of a network model for studying the transmission dynamics of the SARS-CoV-2 |
If you are a scientist interested in using supercomputing resources at one of the GCS centres, please contact:
At HLRS: Michael Resch: () and Bastian Koller: ()
At JSC: Thomas Lippert:
At LRZ: Dieter Kranzlmüller: