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.

Max Planck Gesellschaft

The Max Planck Gesellschaft (Max Planck Society) conducts basic research in the natural sciences, life sciences, and humanities and operates a number of research institutions in Germany as well as abroad. These Max Planck Institutes are independent and autonomous in the selection and conduct of their research pursuits. To this end, they have their own, internally managed budgets, which can be supplemented by third party project funds. The quality of the research carried out at the institutes must meet the Max Planck Society’s excellence criteria. To ensure that this is the case, the institutes’ research activities undergo regular quality reviews.

Fundació Institut de Recerca Biomèdica (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.

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.

CSC – IT Center for Science

CSC as part of the national research system develops, integrates and offers high-quality ICT services for research, education, culture, public administration and companies.

CSC – IT Center for Science is a Finnish center of expertise in information technology owned by the Finnish state and higher education institutions. We provide internationally high-quality ICT expert services for higher education institutions, research institutes, culture, public administration and enterprises.

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.

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. Drawing on its professional network and expertise in innovation, drug discovery and structural biology, Norman Consulting acts as one of the main outreach channels to the biotech and pharma industries. Norman Consulting engages with diverse users and communities to understand their needs to help guide software and workflow development and to establish strong collaborations. Norman Consulting leads the promotion and outreach activities of the BioExcel CoE.