The Partnership for Advanced Computing in Europe (PRACE) has granted 33 million core hours at the Cineca High Performance Computing Center in Italy for a collaborative project between HITS, the Ruhr-Universität Bochum, and Sanofi (France).
The project “Molecular Dynamics Simulations for Computing Kinetic Constants for Drug Discovery” will be performed within the framework of the “Kinetics for Drug Discovery” (K4DD) project, supported by the Innovative Medicines Initiative Joint Undertaking (IMI JU) Europein consortium and is aimed at benchmarking of available computational tools, as well as developing of new methods, for the prediction of drug binding kinetics. Three computational research groups, including the Molecular and Cellular Modeling Group at HITS, will combine their efforts to explore the thermodynamics and kinetics of drug unbinding from the molecular chaperone heat shock protein HSP90, one of the most important drug targets in oncology.
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.