Alchemical free energy calculations are becoming a useful tool for calculating absolute
binding free energies of small molecule ligands to proteins. Here, we find that the presence …

Effective virtual screening relies on our ability to make accurate prediction of protein‐ligand
binding, which remains a great challenge. In this work, utilizing the molecular‐mechanics …

The accurate prediction of protein–protein complex geometries is of major importance to
ultimately model the complete interactome of interacting proteins in a cell. A major …

Ligand binding affinity prediction is one of the most important applications of computational
chemistry. However, accurately ranking compounds with respect to their estimated binding …

Ligand docking is a widely used tool for lead discovery and binding mode prediction based
drug discovery. The greatest challenges in docking occur when the receptor significantly …

A significant challenge and potential high-value application of computer-aided drug design
is the accurate prediction of protein–ligand binding affinities. Free energy perturbation (FEP) …

Computational techniques can speed up the identification of hits and accelerate the
development of candidate molecules for drug discovery. Among techniques for predicting …

Calculations of ligand binding free energies and kinetic rates are important for drug design.
However, such tasks have proven challenging in computational chemistry and biophysics …

Accurately predicting protein–ligand binding affinities can substantially facilitate the drug
discovery process, but it remains as a difficult problem. To tackle the challenge, many …

The accurate prediction of ligand-biopolymer binding affinities is of general interest to
medicinal chemistry, as well as to the broader field of molecular recognition. The ability to …