Computing cluster

• Term: Funded in 2020
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 436586093

This project aims to the acquisition of a memory- and input/output- intensive computing farm cluster allowing for quantum mechanics, multi-scale quantum mechanics/molecular mechanics and quantum mechanics/molecular mechanics/coarse grained calculations, which cannot be performed in a massively parallel manner. The instrumentation will be used for: i) the investigation of the mechanisms of regulation of enzymatic activity by factors like solvation (also under extreme conditions), allosteric effects and nanoconfinement, including artificial bioinspired systems, ii) the computational optimization and design of supramolecular and peptide-based ligands regulating protein function, and iii) the investigation of the solvent regulation of chemical reactivity, intersystem crossing and tunneling processes in transient species and other complex organic molecules. Thus, this instrumentation will cover our need of resources associated to computing-intensive research projects and new collaborations that have been and will be developed in the newly established Computational Biochemistry group. We will carry out this work mainly within the framework of collaborative research projects of the Faculty of Biology of the University of Duisburg-Essen and within the UA Ruhr. This need of computational resources is also a consequence of the expansion of the research lines of the Computational Biochemistry group within the Excellence Cluster EXC 2033 RESOLV and the Collaborative Research Centers 1093 and 1279.

• DFG Programme: Major Research Instrumentation
• Major Instrumentation: Compute Cluster
• Instrumentation Group: 7000 Datenverarbeitungsanlagen, zentrale Rechenanlagen
• Applicant Institution: Universität Duisburg-Essen
• Leader: Professorin Dr. Elsa Sanchez Garcia