The magazine Scientific Computing World recently featured the best HPC (High Performance Computing) applications of 2017. Among them was the research lead by RESOLV scientist Prof. Marx on the splitting of disulphide bonds in water. The RUB scientist and his colleagues reported the results in the journal 'Nature Chemistry' in October 2016.
"The key to success of this research was really an outstanding HPC project", said Marx, commenting the magazine wrap-up. Marx used JUQUEEN, Europe's fastest supercomputer at the Forschungszentrum Jülich, to perform the ab-initio simulation of the splitting of two sulphur atoms. The demanding, yet correct computation of the surrounding water showed the decisive role of the solvent in the energies and the mechanisms of the splitting process.