PRACE Autumn School: Fundamentals of Biomolecular Simulations and Virtual Drug Development

Zoom (Zoom)





We are pleased to invite you to join HPC Autumn School 2021: „Fundamentals of Biomolecular Modelling and Simulations for Applied Research and Virtual Drug Development“.  The school is organised by BioExcel Centre of ExcellenceSTFC Daresbury LaboratoryNCSA Bulgaria, and Sofia University and in partnership with AstraZeneca and NostrumBiodiscovery.

The week-long training event will provide an introduction to the fundamentals of modern methods for biomolecular simulations - molecular dynamics (MD), 3D QSAR, integrative modelling, free energy and hybrid-QM/MM calculations. Widely used software applications (GROMACS, HADDOCK, PMX, ChemShell) will be presented, and their usage on HPC facilities demonstrated. 

The school program targets applied scientists, who have little experience with computational methodologies and High-Performance Computing (HPC). It will be suitable for junior researchers (post-graduates and post-docs) with a background in natural sciences and, in particular, pharmacy, biochemistry and biophysics. Participants from Central and Eastern Europe are especially welcome.

Participation is free.

Key takeaways from the training:

  • What is High-Performance Computing (HPC)? How is it different, and why is it useful? Experience running simulations on a supercomputer. 
  • How do we model proteins, DNA, lipids, cells and biomolecular systems? What methods and techniques are used for simulations, and how do we interpret the results?
  • What are the popular software applications in the field and how can we use them? 
  • Success stories:  How do we screen for drugs? How do we study biomolecular phenomena? How do we do all of that in days instead of months? Learn from leading scientists from academia and pharma companies.


Registration deadline: September 12, 2021

For any further information, please feel free to contact us.