Understanding the effects of protein point mutations is crucial for pharmaceutical and biotechnological applications, yet achieving a balance between prediction accuracy and computational efficiency remains challenging. Here, the authors introduce QresFEP-2, a hybrid-topology free energy perturbation protocol that offers exceptional accuracy and efficiency, and robustly assesses effects of mutations on thermodynamic stability, protein-ligand binding and protein-protein interactions.
- Lucien Koenekoop
- Nadine van de Brug
- Hugo Gutiérrez-de-Terán
