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q-bio.BM2025
Speak to a Protein: An Interactive Multimodal Co-Scientist for Protein Analysis
Carles Navarro, Mariona Torrens, Philipp Thölke +2
Building a working mental model of a protein typically requires weeks of reading, cross-referencing crystal and predicted structures, and inspecting ligand complexes, an effort tha…
physics.chem-ph2025
QuantumBind-RBFE: Accurate Relative Binding Free Energy Calculations Using Neural Network Potentials
Francesc Sabanés Zariquiey, Stephen E. Farr, Stefan Doerr +1
Accurate prediction of protein-ligand binding affinities is crucial in drug discovery, particularly during hit-to-lead and lead optimization phases, however, limitations in ligand…