BioExcel is a Center of Excellence (CoE) for computational biomolecular research. Its mission is to provide applications, tools, support, and networking opportunities to Life Science researchers, enabling them to address grand scientific challenges by fully exploiting the power of data and computing e-infrastructure. Powerful and sophisticated software packages are critically important for fundamental and applied research, including industrial development, in particular in the areas of drug design, biotechnology, food and chemical industries.

Use cases

• Antibody Design through Biomolecular Interactions Engineering
• High-Throughput Modelling of Interactomes
• Electronic Interaction Phenomena: Proton Dynamics and Fluorescent Proteins
• Rational Drug Design

Codes

• GROMACS - one of the most used molecular dynamics codes. Highly tuned assembly kernels with hybrid CPU/GPU execution.
• HADDOCK is used for integrative modelling. Python wrapper to execute a series of CNS (Crystallography and NMR system) scripts that also run pre and post-processing analysis.
• PMX is used to automate the free energy calculations and assess binding between drug and protein. It uses GROMACS as a backend engine.
• BioBB is Python library consisting of a collection of wrappers on top of biomolecular tools (e.g. GROMACS, HADDOCK, PMX), adding interoperability between them, and allowing an easy creation of biomolecular simulation workflows. The library combined with BSC PyCOMPSs workflow manager can be used to launch the workflows in HPC systems using thousands of cores.