Molecular Modeling on HPC
A beginner-friendly online course organized by Austrian Scientific Computing (ASC) on 19-20 November 2026 explores the world of molecular modeling and simulation on high-performance computing (HPC). This course teaches participants how to build and run a complete molecular modeling pipeline – from structure prediction and docking to membrane-embedded molecular dynamics – and efficiently analyze simulation results on modern CPU/GPU HPC systems.
Participants in this course will learn how to build end-to-end molecular modeling workflows that are both scientifically rigorous and HPC-efficient. This two-half-day online course covers four core pillars: structure prediction and homology modeling, molecular docking, molecular dynamics simulations, and realistic membrane modeling.
Participants will also learn to predict and refine protein structures, perform molecular docking, and simulate biomolecular systems in realistic environments, including membrane-embedded proteins, using state-of-the-art open-source tools such as AlphaFold 2, ProMod3, AutoDock Vina, and GROMACS. From structure generation and ligand binding to full molecular dynamics simulations and trajectory visualization with VMD, participants will gain practical skills to carry out modern computational studies in biomolecular research and drug discovery.