Author
Stian Soiland-Reyes

Pre-Exascale HPC- approaches for Molecular Dynamics simulations. Covid-19 research: a use case

Exascale computing has been a dream for ages and is close to become a reality that will impact the way in which molecular simulations are being performed and the quantity and quality of the information derived for them. We review how the biomolecular simulations field is anticipating these new architectures, making emphasis in recent work from groups in the BioExcel Center of Excellence for High Performance Computing. [...]

BioExcel Building Blocks REST API (BioBB REST API), programmatic access to interoperable biomolecular simulation tools

BioBB REST API extends and complements the BioBB library offering programmatic access to the collection of biomolecular simulation tools included in the BioExcel Building Blocks library. Molecular Dynamics setup, docking, structure modeling, free energy simulations, and flexibility analyses are examples of functionalities included in the endpoints collection. All functionalities are accessible through standard REST API calls, voiding the need for tool installation. [...]