Objective 1. Excellence in Biomolecular Software:
The final releases of the pilot applications provide much improved performance and scalability. GROMACS, in particular, comes with support for all current CPU and accelerator platforms, including expected future exascale systems, with more than double performance since the start of BioExcel; and our novel QM/MM interface of CPMD has shown to scale efficiently on all the Tier-0 resources, enabling QM/MM simulations with CPMD for PRACE projects. Significant efforts have also been spent on reducing the time-to-solution for common free energy and sampling simulations of small systems – identified as a priority from industrial and academic users – by enabling ensemble simulations that automatically optimize sampling. HADDOCK, which is an example of an HTC application has been expanded with options that will make it run much more efficiently in a massive, distributed exascale scenario.
Objective 2. Excellence in Usability:
We have developed a rich library of biomolecular building blocks covering the most common needs of researchers. Workflows, based on those blocks, have been successfully tested and launched for wider adoption. Web-based portals such as HADDOCK and PMX have been updated to provide excellent user experience. The role of BioExcel within ELIXIR has grown to become the main contributor of best practices in the domain of structural and computational biomolecular science. A key element of interoperability is the emerging Common Workflow Language, which BioExcel and ELIXIR have adapted early on and helped evolve as a community standard, while we are also supporting more interactive workflow environments like KNIME, Galaxy and Jupyter Notebook.
Objective 3. Competence-building among academia and industry:
The results have been disseminated widely to the community and industry. We were involved in the organisation of over 30 events. Highlights include impact through activities with large bio-infrastructures such as ELIXIR; countries from the EU 13 area (via VI-SEEM VRE); international foothold (via MolSSI, US, FDA/BioCompute); good relationships established with industry contacts from several pharma companies, including site-visits to Janssen and UCB. The webinar series have been very popular, some of them with over 1000 views. Our training program has been refined, and support material in the knowledgebase expanded. Our support forum, AskBioExcel, is being well-used: as a whole, the forum has had about 21,000 page views from logged-in users, about 210,000 page views, and the top posts on this forum have been viewed over 2000 times.
Objective 4. Work towards a sustainable structure:
The business plan was refined and finalized. We have identified several products and services (particularly workflows and training) suitable for commercialization. They have been analyzed in terms of the current market and competitor landscape, and further tested during a focus group meeting with pharma industry representatives. Various funding schemes and modalities were extensively studied. Viable governance and legal structures were identified. Registration of a legal entity is planned for 2019.
