A central quantity of interest in molecular biology and medicine is the free energy of binding
of a molecule to a target biomacromolecule. Until recently, the accurate prediction of binding …

The accurate and reliable prediction of protein–ligand binding affinities can play a central
role in the drug discovery process as well as in personalized medicine. Of considerable …

Recent success stories suggest that in silico protein–ligand binding free-energy calculations
are approaching chemical accuracy. However, their widespread application remains limited …

The accurate calculation of the binding free energy for arbitrary ligand–protein pairs is a
considerable challenge in computer-aided drug discovery. Recently, it has been …

Accurate in silico prediction of protein–ligand binding affinities has been a primary objective
of structure-based drug design for decades due to the putative value it would bring to the …

Designing tight-binding ligands is a primary objective of small-molecule drug discovery.
Over the past few decades, free-energy calculations have benefited from improved force …

Post-genomic era has led to the discovery of several new targets posing challenges for
structure-based drug design efforts to identify lead compounds. Multiple computational …

Quantifying protein–ligand binding has attracted the attention of both theorists and
experimentalists for decades. Many methods for estimating binding free energies in silico …

Absolute binding free energy calculations with explicit solvent molecular simulations can
provide estimates of protein-ligand affinities, and thus reduce the time and costs needed to …

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