From Water Networks to Binding Affinities: Resolving Solvation Dynamics for Accurate Protein-Ligand Predictions
This computational study introduces Lambda-ABF-OPES, a novel enhanced sampling method that accurately models water dynamics to improve protein-ligand binding affinity predictions. The approach, which shows good agreement with experimental data and significantly increases efficiency, could accelerate drug discovery. However, two authors are co-founders of Qubit Pharmaceuticals, which could directly benefit from this technology.