Author

Alexandre Tkatchenko

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#protein folding Sep 2026

Explainable ML force-field for evaluating protein–ligand binding energy using SO3LR

Accurate estimation of protein–ligand binding affinities remains central to structure-based drug design. Classical force fields neglect important quantum-mechanical effects, while quantum mechanical and semi-empirical methods remain impractical for large biomolecular systems. Machine-learned force fields (MLFFs) offer...

Hamza Ibrahim, Sergio Suarez Dou, Adil Kabylda et al. · ChemRxiv · 0 citations