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Great Response to JSC’s Support Offer for COVID-19 Research

JSC together with its partners in the Gauss Centre for Supercomputing and in PRACE announced their offer for unbureaucratic and rapid support for COVID-19 research in March. Starting with initially three projects, another nine national and international projects dealing with the spread of the virus and with research on a medical or molecular level are receiving computing resources on JSC’s HPC facilities and are being supported by JSC experts in code and algorithm development.

From Forschungszentrum Jülich three further groups have started their search for effective molecular inhibitors of the virus using computational biophysics approaches. The group led by Valentin Gordeliy (IBI-7 and Institute de Biologie Structurale, Grenoble) as well as the two NIC research groups “Computational Biophysical Chemistry”, led by Holger Gohlke (JSC), and “Computational Structural Biology”, led by Alexander Schug (JSC) are being supported with computing resources on the JURECA and JUWELS supercomputers. Furthermore, the group led by Jenia Jitsev (JSC) is working together with an international team of experts to develop an effective and efficient deep learning model for COVID-19 pattern detection in X-ray images with resources on the new JUSUF system at JSC.

Erich Wanker and Christopher Secker from the Max-Delbrück Centre for Molecular Medicine, Berlin have started a screening study on the JURECA cluster module to investigate the docking of small molecules to SARS-CoV-2 proteins. Besides the provision of computing resources, JSC experts are currently optimizing the codes for the JURECA booster module in order to increase the throughput and efficiency of this and further campaigns.

The group led by Gordon Pipa (Osnabrück University) is working with COVID-19 data from the Robert Koch Institute to model and describe the speed and type of local spread of the virus. The simulations are being performed on JURECA and JSC is assisting with code development, optimization, and data visualization.

Finally, three international projects have been granted access to JSC’s HPC infrastructure. Adolfo Poma (Polish Academy of Science) is exploring conformational changes using force-field simulations, Alexander Viguerie (University of Pavia, Italy) is performing simulations of spatio-temporal COVID-19 spread using a coupled diffusion-SEIR model, and the group led by Rafael J. Villanueva (Universitat Politècnica de València, Spain) is working on a network model for studying the transmission dynamics of SARS-CoV-2.

For an overview on the supported projects, please visit https://fz-juelich.de/ias/jsc/covid-19-projects.

JSC and its partners are continuing their offer to support COVID-19 research and any experts who are interested should contact Thomas Lippert.

Contact: Prof. Thomas Lippert, th.lippert@fz-juelich.de

from JSC News No. 272, 18 May 2020


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