A fast and reliable evaluation of the binding energy from a single conformation of a
molecular complex is an important practical task. Knowledge‐based scoring schemes may …

A fast, simplified potential-based approach is presented that estimates the protein− ligand
binding affinity based on the given 3D structure of a protein− ligand complex. This general …

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 …

Accurate methods of computing the affinity of a small molecule with a protein are needed to
speed the discovery of new medications and biological probes. This paper reviews physics …

We report here a computationally fast protocol for predicting binding affinities of non-metallo
protein–ligand complexes. The protocol builds in an all atom energy based empirical …

We present an energy function for predicting binding free energies of protein–protein
complexes, using the three‐dimensional structures of the complex and unbound proteins as …

The prediction of the binding affinity between a protein and ligands is one of the most
challenging issues for computational biochemistry and drug discovery. While the enthalpic …

We present a binding free energy function that consists of force field terms supplemented by
solvation terms. We used this function to calibrate the solvation model along with the binding …

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 …

The prediction of protein–ligand binding affinities is of central interest in computer-aided
drug discovery, but it is still difficult to achieve a high degree of accuracy. Recent studies …