The European Centre of Excellence for Bimolecular Research (BioExcel) is operating towards advancement and support of the HPC software ecosystem in the life science domain. Research and expertise covers structural and functional studies of the main building blocks of living organisms (proteins, DNA, membranes etc.) and techniques for modelling their interactions ranging from quantum to coarse-grained models up to the level of a single cell. Work in the centre is focused on 1) improving the performance and scalability of major simulation packages for more efficient usage of HPC resources, 2) improving the usability of existing and devising new workflows and environments with associated data integration, 3) competence-building among both academia and industry through extensive training programs and promotion of best practices. 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.
The evaluation, assessment and forecast of social, economic and ecological developments forms the basis of the Center of Excellence for Global Systems Science (CoeGSS). In order to understand and improve global analyses and evaluations in a more efficient way, the CoeGSS project builds on synthetic populations that reflect the behaviour of the human mankind. Based on static degrees of relationships and the social as well as health habits, an anonymized population dataset including millions or even billions of people will be created. As most of the time, various factors and relations need to be taken into account, the datasets grow drastically and therefore require HPC and in addition, High Performance Data Analytics (HPDA). Thus, bridging the gap between those two paradigms will be one of the key findings of the project..