Antimicrobial resistance presents us with a potential global crisis as it undermines the
abilities of conventional antibiotics to combat pathogenic microbes. The history of …

Abstract σ‐Holes are regions of positive molecular electrostatic potential collinear with and
opposite to covalent bonds to atoms of Groups IV–VII. They are responsible for many …

Halogen bonding has been known in material science for decades, but until recently,
halogen bonds in protein–ligand interactions were largely the result of serendipitous …

The increasing role of quantum chemical calculations in drug and materials design has led
to a demand for methods that can describe the electronic structures of large and complex …

Current 3D-QSAR methods such as CoMFA or CoMSIA make use of classical force-field
approaches for calculating molecular fields. Thus, they can not adequately account for …

Pyrazolines are compounds that have been studied for their strong biological potential and
structure diversity. Several studies demonstrated their biological effectiveness, highlighting …

We have used a set of four local properties based on semiempirical molecular orbital
calculations (electron density (ρ), hydrogen bond donor field (HDF), hydrogen bond …