Rebecca Wade from the Molecular and Celullar Modeling (MCM) group at HITS was awarded 3,250,000 core hours on the Marconi cluster at Cineca, one of the largest computing centers in Europe, for the research project “DyCoVin – Interactions and dynamics of SARS-CoV 2 spike-heparin complex.” The goal is to pinpoint the role of certain molecules involved in the process of SARS-Cov2 infection using realistic computer simulations. The researchers want to characterize the structure and dynamics of putative binding patches for heparin-like compounds on the spike receptor. This approach could impact the treatment of the viral infection because heparin is already used in the treatment of other lung diseases, and recent clinical trials suggest that inhaled heparin for lung diseases is beneficial and safe. The project is being pursued in collaboration with HITS visiting scientist Giulia Paiardi andher tutor Marco Rusnati (University of Brescia, Italy).
HITS, the Heidelberg Institute for Theoretical Studies, was established in 2010 by physicist and SAP co-founder Klaus Tschira (1940-2015) and the Klaus Tschira Foundation as a private, non-profit research institute. HITS conducts basic research in the natural, mathematical, and computer sciences. Major research directions include complex simulations across scales, making sense of data, and enabling science via computational research. Application areas range from molecular biology to astrophysics. An essential characteristic of the Institute is interdisciplinarity, implemented in numerous cross-group and cross-disciplinary projects. The base funding of HITS is provided by the Klaus Tschira Foundation.