Free energy perturbation (FEP) is a promising method for accurately predicting molecular interactions, widely applied in fields such as drug design, materials science, and catalysis. However, FEP calc
The free energy perturbation (FEP) method is a powerful technique for accurate binding free energy calculations, which is crucial for identifying potent ligands with a high affinity in drug discovery.
ΔEele, nonsolvent electrostatic potential energy; ΔGPB, electrostatic contributions to the solvation free energy calculated with Poisson-Boltzmann equation; GSA, nonpolar contributions to solvation fr
