Understanding how proteins encode ligand specificity is fascinating and similar in
importance to deciphering the genetic code. For protein–ligand recognition, the combination …

To understand further, and to utilize, the interactions across protein-protein interfaces, we
carried out an analysis of the hydrogen bonds and of the salt bridges in a collection of 319 …

Given the three‐dimensional structure of a protein, how can one find the sites where other
molecules might bind to it? Do these sites have the properties necessary for high affinity …

The characteristics of N H… O, O H… O, and C H… O hydrogen bonds are examined in
a group of 28 high‐resolution crystal structures of protein–ligand complexes from the Protein …

The characteristics of N H··· O, O H··· O, and C H··· O hydrogen bonds and other weak
intermolecular interactions are analyzed in a large and diverse group of 251 protein–ligand …

The accurate design of new protein–protein interactions is a longstanding goal of
computational protein design. However, most computationally designed interfaces fail to …

Protein–ligand interactions are the fundamental basis for molecular design in
pharmaceutical research, biocatalysis, and agrochemical development. Especially hydrogen …

Highlights•Many computationally designed protein–protein interactions were reported over
the past two years.•Recent design goals include heterodimers, homodimers …

Hydrogen bonding is a key contributor to the molecular recognition between ligands and
their host molecules in biological systems. Here we develop a novel orientation-dependent …

The computer-based design of protein–protein interactions is a rigorous test of our
understanding of molecular recognition and an attractive approach for creating novel tools …