Despite the massive application of end-point free energy methods in protein–ligand and
protein–protein interactions, computational understandings about their performance in …

Accurate calculation of the binding free energies between a protein and a ligand is the
primary objective of structure-based drug design, but it still remains a challenging problem …

End-point free energy calculations as a powerful tool have been widely applied in protein–
ligand and protein–protein interactions. It is often recognized that these end-point …

Modern molecular docking comprises the prediction of pose and affinity. Prediction of
docking poses is required for affinity prediction when three-dimensional coordinates of the …

An accurate prediction of the ligandreceptor binding free energies (ΔG) is a critical step in
the early stages of rational drug design. The Molecular Mechanics-Generalized Born …