The ability of aromatic rings to act as acceptors in hydrogen bonds has been demonstrated
extensively both by experimental and by theoretical means. Countless examples of D …

Specific noncovalent interactions that are indicative of attractive, directional intermolecular
forces have always been of key interest to medicinal chemists in their search for the “glue” …

The observation of short halogen− carbonyl oxygen interactions in protein− ligand
complexes has spurred us to use computational tools to better understand the strength of …

Objective Colorectal cancers (CRCs) are frequently colonised by colibactin toxin-producing
Escherichia coli bacteria that induce DNA damage in host cells and exhibit protumoural …

Small modifications of the molecular structure of a ligand sometimes cause strong gains in
binding affinity to a protein target, rendering a weakly active chemical series suddenly …

The less polar π‐surface of protein amide groups is exposed in many receptor binding sites,
either as part of the backbone or in Gln/Asn side chains. Using quantum chemical …

In 1970, at a time when structural information of one atom was stored on a single punched
card, the crystallographers Helen M. Berman, Edgar Meyer, and Gerson Cohen began …

We report an extensive “heteroarene scan” of triazine nitrile ligands of the cysteine protease
human cathepsin L (hCatL) to investigate π‐stacking on the peptide amide bond Gly67 …

Au⋯ π interactions whereby the electron-rich π-system of C6-aromatic rings interact with
gold are shown to exist in the crystal structures of both gold (I) and gold (III) complexes, and …

The cysteine protease rhodesain of Trypanosoma brucei parasites causing African sleeping
sickness has emerged as a target for the development of new drug candidates. Based on a …