Epidemiology research on COVID-19

The following projects on epidemiology research on COVID-19 have applied for computing time and support on JSC's HPC facilities.

Last update: 9 August 2022

PI, affiliation

Project title, results

Dr. Maria Vittoria Barbarossa,

University of Heidelberg

Systemic epidemiological analysis of the COVID-19 epidemic

Publications:

Compliance with NPIs and possible deleterious effects on mitigation of an epidemic outbreak

A pre-registered short-term forecasting study of COVID-19 in Germany and Poland during the second wave

Germany’s next shutdown—Possible scenarios and outcomes

The significance of case detection ratios for predictions on the outcome of an epidemic - a message from mathematical modelers

Modeling the spread of COVID-19 in Germany: Early assessment and possible scenarios

Dashboard:

CoSiMo - Covid Simulation and Modeling Project https://cosimo.fz-juelich.de

Prof. Paolo Carloni,

Forschungszentrum Jülich, IAS-5

Targeting 2019-nCoV proteins: a massively parallel approach in Jülich, in close collaboration with CINECA

Publications:

A Blueprint for High Affinity SARS-CoV-2 Mpro Inhibitors from Activity-Based Compound Library Screening Guided by Analysis of Protein Dynamics

Combining Different Docking Engines and Consensus Strategies to Design and Validate Optimized Virtual Screening Protocols for the SARS-CoV-2 3CL Protease

Prof. Birgit Strodel,

Forschungszentrum Jülich, IBI-7

Search for competitive inhibitors of the COVID-19 main protease enzyme

Publications:

Dataset of AMBER force field parameters of drugs, natural products and steroids for simulations using GROMACS

High Throughput Virtual Screening to Discover Inhibitors of the Main Protease of the Coronavirus SARS-CoV-2

Prof. Erich Wanker,

Max-Delbrück-Centrum

High-throughput small molecule docking to SARS-CoV-2 proteins

Prof. Gordon Pipa,

University of Osnabrück

Modelling Covid 19 spatio-temporal dynamics

Press release of 23 September 2020: New Model for District-Based Coronavirus Forecasts

Dashboard:

Bayessches räumlich-zeitliches Interaktionsmodell für Covid-19, https://covid19-bayesian.fz-juelich.de/ (nicht mehr aktiv)

Dr. Alexander Viguerie,

University of Pavia, Italy

Simulation of spatio-temporal Covid-19 spread using a coupled diffusion-SEIR model

Prof. Valentin Gordeliy,

Forschungszentrum Jülich, IBI-7

Discovery of inhibitors of SARS-CoV-2 protein E through modeling and virtual ligand screening

Prof. Holger Gohlke, Forschungszentrum Jülich, IBG-4/JSC

Targeting the interaction of the SARS-Cov2/ACE2 complex with small molecule inhibitors

Prof. Adolfo Poma,

Polish Academy of Sciences, Poland

Exploring large conformational changes of the SARS-CoV-2 Spike protein in complex with ACE2 receptor

Publications:

Characterization of Structural and Energetic Differences between Conformations of the SARS-CoV-2 Spike Protein

Quantitative determination of mechanical stability in the novel coronavirus spike protein

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)

Publication:

The Inhibitory Effect of a Coronavirus Spike Protein Fragment with ACE2

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

Dr. Jenia Jitsev,

Forschungszentrum Jülich, JSC

Towards an Effective and Efficient Deep Learning Model for COVID-19 Patterns Detection in X-ray Images

Dr. Jenia Jitsev,

Forschungszentrum Jülich, JSC

Large-Scale Advanced Deep Transfer Learning for Fast, Robust and Affordable COVID-19 X-Ray Diagnostics

Last Modified: 11.08.2022