Exploration of ligand (un)binding trajectories with Rosetta
Alexander S. Zlobin, Paul Eisenhuth, Valerio Ferrario, Jens Meiler
This paper introduces RosettaLigand PathFinder, a tool for simulating ligand trajectories through proteins, showing it can reproduce known transport features and mutation effects.
bioRxiv · Oct 8, 2026 · PreprintBioinformatics