33 million core hours for collaborative project

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.