BioExcel is the leading European Centre of Excellence for Computational Biomolecular Research that aims widening the application of advanced, cutting-edge computational technologies in various bio-related areas of research. This requires high-quality software products and services (such as support, training, automation etc.) to be developed, promoted and maintained through coordinated efforts of the community.

There are four core software applications developed and supported by BioExcel: GROMACS, HADDOCK, PMX and BioExcel Building Blocks (BioBB).

• GROMACS is one of the most widely used scientific software packages for classical molecular dynamics worldwide and the largest free software and open source application in biomolecular research. It is the only major molecular dynamics simulation package for which development is led in Europe.
• HADDOCK is a versatile and information-driven docking tool that can integrate data from various biochemical, biophysical, and bioinformatics methods to enhance sampling, scoring, or both. It is also among the few tools that support protein-protein docking.
• PMX is a service for users who are interested in performing free energy calculations by enhanced sampling molecular dynamics. Free energy computations are extremely valuable in life science research and estimates may be obtained by combining PMX with GROMACS.
• BioBB is a new software library devised to help in the generation of interoperable and reproducible biomolecular simulation workflows. When research projects require several consecutive stages to be automated for high throughput, BioBB may help.

All core applications are free for academic users.

Bioexcel has a number of collaborating partners like KTH Stockholm, Utrecht University, Max-Planck-Gesellschaft, IRB Barcelona, Barcelona Supercomputer Center, CSC, Nostrum Biodiscovery and Norman Consulting.

The Ambassador Program aims to ensure optimal and broad use of the BioExcel core applications and to strengthen the biomolecular modeling and simulation community across Europe.

The objectives of the Ambassador Program are:

• To establish strong links with national biomolecular modeling and simulation communities,
• To understand their needs regarding training, software functionality and support,
• To raise awareness of BioExcel core applications and what can be achieved using them in terms of functionality and performance,
• To improve the uptake of BioExcel tools and support and achieve wider promotion of BioExcel’s activities across Europe and globally.

If you have any questions regarding BioExcel within the Ambassador Program or you wish to be included in the national mail list, please contact Prof. Anela Ivanova.