Principal Investigator: Dieter Kranzlmüller(1) and Perter V. Coveney (2), (1) Ludwig-Maximilians-Universität, München (Germany), (2) Centre for Computational Science, University College London (UK)
HPC Platform used: SuperMUC of LRZ
Local Project ID: pr87be
Rapid and accurate calculation of binding free energies is of major concern in drug discovery and personalized medicine. A pan-European research team leveraged the computing power of LRZ’s SuperMUC system to predict the strength of macromolecular binding free energies of ligands to proteins. An in-house developed, highly automated, molecular-simulation-based free energy calculation workflow tool assisted the team in achieving optimal efficiency in its modelling and calculations, resulting in rapid, reliable, accurate and precise predictions of binding free energies.