Open access
Sep 2026
Improving ABFE Calculations for GPCRs by Addressing Errors in Apo-State Representation
Free energy perturbation (FEP) methods provide a robust computational framework for predicting protein-ligand binding affinities and have seen increased adoption in drug discovery workflows. Among these, absolute binding free energy (ABFE) calculations are especially valuable as they enable affinity prediction for no...
N. M. Anand, Antonia Panescu, Ronald M. A. Knegtel et al.
· Journal of Chemical Theory a... · 0 citations