Computational Biomolecular Research

The Centre of Excellence for Computational Biomolecular Research (BioExcel) is currently running in its 3rd phase. BioExcel’s mission is to provide applications, tools, support, and networking opportunities to Life Science researchers, enabling them to address grand scientific challenges by fully exploiting the power of data and computing e-infrastructure. Powerful and sophisticated software packages are critically important for fundamental and applied research, including industrial development, in particular in the areas of drug design, biotechnology, food and chemical industries.


Improving the performance and scalability of major simulation packages for more efficient usage of HPC resources

Improving the usability of existing and devising new workflows and environments with associated data integration

Competence-building among both academia and industry through extensive training programs and promotion of best practices.

(c) BioExcel

The CoE consortium is dedicated to establishing the centre as a long-term support structure for the needs of academic/non-profit and industrial users (pharmaceutical, chemical and food industries); ISVs and academic code developers; national and commercial resource providers.

FocusCoE at EuroHPC Summit Week 2022

With the support of the FocusCoE project, almost all European HPC Centres of Excellence (CoEs) participated once again in the EuroHPC Summit Week (EHPCSW) this year in Paris, France: the first EHPCSW in person since 2019’s event in Poland.

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BioExcel: Electronic Interaction Phenomena: Proton Dynamics and Fluorescent Proteins

Proton Dynamics Mass spectrometry has revolutionized proteomics, i.e. the investigation of the myriad of protein/protein interactions in the cell. By using a very small sample content of proteins (usually in the micromolar concentration), a powerful implementation of the technique, so-called ionization/ion mobility mass spectrometry (ESI/IM-MS), can measure stoichiometry, shape and subunit architecture of protein and protein complexes in the gas phase.

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