Our second Ambassador Program workshop is jointly organised and supported by our colleagues at the National Competence Centres in Portugal, France, Spain and Ireland. The hands-on 2.5-day workshop is aimed at Ph.D. students and post-docs and will be a hybrid (on-site/online) event focusing on the use of BioExcel core codes: GROMACS, HADDOCK, PMX and BioBB; and will also include an Alphafold tutorial.
Date: 26 – 28 November 2024
Venue: Coimbra, Portugal
Participation: Open application with a selection. 40 applicants will be selected for on-site participation. Applicants from Portugal, France, Spain and Ireland will be prioritised for on-site participation. We can only accept participants from EuroHPC Joint Undertaking member institutions.
Registration fee: €60 on-site (free online)
Program:
- Molecular Dynamics Simulations:
- Focus on GROMACS, including membrane-protein simulations;
- Performing alchemical transformations with GROMACS (e.g., solvation free energy calculations);
- GROMACS performance optimization.
- Biomolecular Docking:
- Using HADDOCK modeling Antigen-Antibody and Protein-DNA interactions.
- Free Energy Calculations:
- Advanced methods for calculating amino acid mutations and more.
- AlphaFold Tutorials:
- Practical sessions for hands-on sessions covering both AlphaFold2 and AlphaFold3.
- BioBB Workshop:
- Protein conformational transitions, calculations, and automatic ligand parameterization.
Participants will receive personalized guidance from software developers and experts throughout the workshop. On-site attendees will enjoy enhanced support and in-person interaction with the trainers. Please note that online attendees will have access to the lectures, but additional support will not be available in the virtual format.
