The PRACE Autumn School on the Fundamentals of Biomolecular Modelling and Simulations for Applied Research and Virtual Drug Development
September 20-24, 2021
The school will provide an introduction to the fundamentals of modern approaches employed for modelling and prediction of the behaviour of bioactive systems and functional materials – molecular dynamics (MD), 3D Quantitative structure-activity relationship (3D QSAR), and QM/MM (Quantum mechanics/Molecular mechanics). We will focus on docking and MD-based free energy calculations and applying Quantum mechanics/Molecular mechanics (QM/MM) methods to study enzymatic reactions. The capacity of HPC facilities for performing such simulations will be outlined with an emphasis on commonly applied parallelisation techniques in computational science. All lectures and computational methods will be presented in a way accessible to applied scientists who are not specialists in those fields but would like to broaden their research scope. Lectures will be supplemented by demonstrations using GROMACS, HADDOCK and ChemShell - widely used software packages for HPC modelling and simulations. The target audience is junior researchers (post-graduates and post-docs) with a background in natural sciences and in particular, pharmacy, biochemistry and biophysics, working at European academic research institutions and industry. Trainees from Central and Eastern Europe are especially welcome. The school will accept a limited number of participants who will be admitted after a selection procedure. Participation is free.
The school is a joint initiative of PRACE, the BioExcel Centre of Excellence, STFC Daresbury Laboratory, NCSA Bulgaria, and Sofia University.
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