These are the partners of the BioExcel-3 consortium:

KTH Royal Institute of Technology

KTH is a member of the European Technology Platform for High Performance Computing (ETP4HPC), and through the Swedish National Infrastructure for Computing (SNIC) a member of PRACE, EUDAT, and EGI, with KTH being the coordinator of the Swedish participation in PRACE. KTH coordinates the EPiGRAM project, which investigates Exascale programming models and is a partner of the FP7 Exascale flagship project CRESTA. In these projects, KTH focuses on application scalability as well as performance analysis directly relevant to BioExcel. KTH is also a member of the Human Brain Project. KTH is the lead partner of the Swedish e-Science Research Centre (SeRC), a national large-scale e-Science initiative, and Science for Life Laboratory, the national infrastructure for research in molecular life science. The participating researchers are also involved in BILS, the Swedish bioinformatics infrastructure for life science, as well as the Center for Biomembrane Research (CBR). Erik Lindahl is the principal investigator of the GROMACS project, with additional developers all over the world (e.g. ORNL, RIKEN, Univ. Tokyo, Stanford, Univ. Virginia, and the Max-Planck Society), and the KTH team collaborates with the NSF-S2I2 project for a “Sustainable Software Innovation Institute for Chemistry, Materials, and Biomolecular Simulation”.

Universiteit Utrecht

Universiteit Utrecht, and in particular the Bijvoet Center for Biomolecular Research, houses advanced infrastructures for the analysis of proteins and other biomolecules using NMR, X-ray crystallography, cryo-electron microscopy and mass spectrometry. It is an INSTRUCT-ERIC center with a long-standing participation in EU-funded programs, including in particular several e-Infrastructure projects over the years among which WeNMR (coordinated by Utrecht), EGI-Engage, INDIGO-Datacloud, BioExcel and the recent EOSC-Hub project. The UU partner is developing the integrative, information-driven docking platform HADDOCK for the modelling of biomolecular complexes offered to the community as a user-friendly web portal, counting to date >12500 registered users worldwide. The UU partner also operates several grid-enabled web portals for structural biology including the HADDOCK, DISVIS, POWERFIT portals (see, sending >10 millions jobs per years to the European Open Science Cloud resources (via the HTC resources coordinated by EGI). Those portals are integrated in the WeNMR thematic services made available through the EOSC-portal. The HADDOCK software developed by the group is also used by several major pharma companies, providing direct links with industry.

Fundacio Institut de Recerca Biomedica (IRB Barcelona)

IRB is leading the Life Science panel of European Exascale Software Initiative and is partner of ABC (Ascona B-DNA Consortium) that is an international initiative with more than 15 members that study the dynamics of DNA molecule. ABC is currently part of the EUDAT community and is developing tools to be integrated on the top of EUDAT services (B2SAFE, etc). IRB lead the Life Science panel of PRACE Scientific case. IRB also participates in ELIXIR through its Spanish national node, the National Institute of Bioinformatics. The goal of ELIXIR is to orchestrate the collection, quality control and archiving of large amounts of biological data produced by life science experiments. ELIXIR is creating an infrastructure that integrates research data and ensures a seamless service provision that is easily accessible to all. In this way, open access to these rapidly expanding and critical datasets will facilitate discoveries that benefit humankind.

European Molecular Biology Laboratory (EMBL-EBI)

EMBL-EBI is the outstations of the European Molecular Biology Laboratory that has a long-standing mission to collect, organise and make available databases for biomolecular science. The EMBL-EBI makes available a collection of databases along with tools to search, download and analyse their content. These databases include nucleotide sequences (European Nucleotide Archive), protein sequences (UniProt), structures (Protein Databank in Europe), genome annotation (Ensembl), gene expression information (ArrayExpress), molecular interactions (IntAct) and pathways (Reactome). Connected to these are linking and descriptive data resources such as protein motifs (InterPro), ontologies and many others. In many of these efforts the EMBL-EBI is a European node in global data-sharing agreements and hosts the ELIXIR hub and leads the Cloud Task Force within Elixir and is one of the main contributors to the Elixir Technical Services activities.

Max Planck Gesellschaft Zur Foerderung der Wissenschaften

Max Planck Gesellschaft has close relationships with key Max Planck researchers working internationally on and with simulation codes in different science areas, including life sciences for which codes as ESPRESSO++ or FHIaims with large international user communities are highly suitable. MPG-RZG is a partner in PRACE (as a third party to GCS, the German member of PRACE), in EUDAT and EUDAT2. MPG-RZG has a key role in the organisation of the annual international HPC summer school on challenges in computational sciences ( supported by PRACE (EU), XSEDE (NSF, US), ComputeCanada (Canada) and AICS/RIKEN (Japan) and with established relationships to the involved organisations.

Barcelona Supercomputing Center

BSC is the national supercomputing center in Spain and contributes with links to the HPC projects, through the Computer Science department, as well as to the Bioinformatics community through the Life Science department. BSC is a hosting member of the PRACE distributed supercomputing infrastructure and an active participant in the European Processor Initiative, HiPEAC, the ETP4HPC and other international forums such as BDEC. The Workflows and Distributed Computing group involved in the project, develops PyCOMPSs/COMPSs, a task-based programming models for distributed computing platforms that is used in BioExcel to build biomolecular simulation workflows. The group develops technologies and software in other EU funded projects like ExaQUte, Tango, LANDSUPPORT or mf2C. BSC has also established joint research centers on Exascale with Intel and IBM, and its Life Sciences Department on Artificial Intelligence and Personalised Medicine with IBM and Lenovo.

The Life Sciences Department hosts the coordination team and the computational platform of the Spanish National Bioinformatics Institute (INB) that looks after the activities of the INB groups across Spain, as well as impulses and coordinates TransBioNet, a reference network of bioinformatics groups at Health Research Institutions of Spain. BSC also participates in ELIXIR through its Spanish national node (INB/ELIXIR-ES). The goal of ELIXIR is to orchestrate the collection, quality control and archiving of large amounts of biological data produced by life science experiments. ELIXIR is creating an infrastructure that integrates research bioinformatics data and tools and ensures a seamless service provision that would be easily accessible to all to facilitate discoveries that benefit humankind.

Norman Consulting

Norman Consulting is an enterprise based in Norway which provides consulting services for the pharmaceutical, biotechnology and related life sciences industries, and specialises in: project management, business development, innovation support, scientific evaluation, funding applications and training. Norman Consulting has strong links with the Pistoia Alliance, a global alliance of life science companies, vendors, publishers and academic institutions which work together to lower barriers to pre-competitive innovation in R&D. Drawing on its professional network as well as its expertise in innovation, drug discovery and structural biology, Norman Consulting will act as one of the main outreach channels to the biotech and pharma industries, focusing on understanding user and community needs and market potential, thus paving the way to ensure business sustainability of the BioExcel CoE.

Nostrum Biodiscovery

Nostrum Biodiscovery (NBD) is the first joint spin-off of the Barcelona Supercomputing Center and the Institute of Research in Biomedicine. It started operations in late 2016. The company develops and exploits computational chemistry and simulation methods to drive early drug discovery projects for a range of pharma and biotech clients, both in Europe and the US. It is also engaged in disruptive drug discovery projects with academic institutions such as universities and hospitals. Within Bioexcel, NBD will be involved in the development and testing of workflows and use cases and will participate in sustainability and industry outreach efforts.

Former partners

The earlier consortia of BioExcel-1 and BioExcel-2 also included the partners: