Mitigating the Impact of COVID-19 Pandemic: Awarded Research Projects at the GCS Centres Gauss Centre for Supercomputing e.V.


Mitigating the Impact of COVID-19 Pandemic: Awarded Research Projects at the GCS Centres
Newsflash 6/2020 –

This article serves as an overview of all research projects awarded computing time at GCS centres HLRS, JSC, and LRZ that support mitigating the impact of COVID-19 pandemic as of July 9, 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 July 9, the GCS and PRACE scientific committees in charge of the fast track calls for proposals have awarded computing time to the following research projects:

High-Performance Computing Center Stuttgart (HLRS)

PrincipaI Investigator, Affiliation

Project title

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

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

Prof. Erich Wanker,

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

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),
Prof. Peter Coveney, University College London

Deployment of INCITE software environment on SuperMUC-NG for COVID-19 research

Prof Dr. Andreas Pichlmair, Dr. Alexey Stukalov,
Institute of Virology, TUM School of Medicine, Technical University of Munich

High-throughput analysis of proteomic data for innate immunity

Prof. Dr. Gerhard Hummer, Max-Planck-Institute for Biophysics, Frankfurt/MainAntibody 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), ItalyBiomechanic simulations for quantification of the ventilation/perfusion ratio in COVID-19 patients
Prof. Francesco Luigi Gervasio, University College London, United KingdomIdentification 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,

Dr. Rafael J. Villanueva, Universitat Politècnica de Valéncia, SpainCalibration 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: