GCS Announces the Selected COVID-19-Related Research Project Awardees

April 23, 2020

April 23, 2020 — On March 16, GCS called for the scientific community to leverage its petascale high-performance computing (HPC) systems 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 April 23, the GCS and PRACE scientific committees in charge of the fast track calls for proposals have awarded computing time on the three GCS HPC systems Hawk (HLRS), JUWELS (JSC), and SuperMUC-NG (LRZ) to the following projects:

High-Performance Computing Center Stuttgart (HLRS)

  • 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

  • Dr. Maria Vittoria Barbarossa, University of Heidelberg
    • Systemic epidemiological analysis of the COVID 19 epidemic
  • Prof. Paolo Carloni, Forschungszentrum Jülich / IAS-5
    • Targeting 2019-nCoV proteins: a massively parallel approach in Jülich , in close collaboration with CINECA.
  • Prof. Birgit Strodel, Forschungszentrum Jülich / IBI-7
    • COVID-19: Search for competitive inhibitors of the COVID-19 main protease enzyme
  • Dr. Monika Coronado, Forschungszentrum Jülich / IBI-7
    • Design D-oligopeptides against RBD domain from Spike glycoprotein and 3C-like protease of 2019-nCov (SARS-CoV2)
  • Prof. Erich Wanker, Max-Delbrück-Centrum
    • High-throughput small molecule docking auf SARS-CoV-2 Proteine
  • Prof. Gordon Pipa, University of Osnabrück
    • Modelling Covid 19 spatio-temporal dynamics
  • Dr. Alexander Viguerie, University of Pavia
    • Simulation of spatio-temporal Covid-19 spread using a coupled diffusion-SEIR model
  • Prof. Valentin Gordelyi, Forschungszentrum Jülich / IBI-7
    • Discovery of inhibitors of SARS-CoV-2 protein E through modeling and virtual ligand screening
  • Prof. Holger Gohlke, Forschungszentrum Jülich / JSC
    • Targeting the interaction of the SARS-Cov2/ACE2 complex with small molecule inhibitors
  • Prof. Adolfo Poma, Polish Academy of Sciences
    • 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

  • Prof Dr Dieter Kranzlmüller, Leibniz Rechenzentrum (LRZ), Prof. Peter Coveney, University College London
    • Deployment of INCITE software environment on SuperMUC-NG for COVID-19 research
  • Institute of Virology, TUM School of Medicine, Technical University of Munich
    • High-throughput analysis of proteomic data for innate immunity

HLRS – Projects awarded through PRACE

  • 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

LRZ – Projects awarded through PRACE

  • Daniel Soler Viladrich, Drug Discovery Department, Nostrum Biodiscovery (NBD), Spain
    • Polypharmacology-based antiviral design

JSC – Project awarded through PRACE

  • EU initiated pan-European hackathon, led by the European Innovation Council

If you are a scientist interested in using supercomputing resources at one of the GCS centres, please contact:

At HLRS: Michael Resch: ([email protected]) and Bastian Koller: ([email protected])

At JSC: Thomas Lippert: [email protected]

At LRZ: Dieter Kranzlmüller: [email protected]

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