Hydrogen-bond donors are seen to cause more problems for drug designers than hydrogen-
bond acceptors. Most of the polarity in drug-like compounds comes from hydrogen-bond …

The ribosome is a major target for clinically used antibiotics, but multidrug resistant
pathogenic bacteria are making our current arsenal of antimicrobials obsolete. Here we …

Water is essential for the structure, dynamics, energetics, and thus the function of
biomolecules. It is a formidable challenge to elicit, in microscopic detail, the role of the …

Monkeypox is a disease with pandemic potential. It is caused by the monkeypox virus
(MPXV), a double-stranded DNA virus from the Poxviridae family, that replicates in the …

The nonstructural protein 3 (NSP3) macrodomain of severe acute respiratory syndrome
coronavirus 2 (SARS-CoV-2)(Mac1) removes adenosine diphosphate (ADP) ribosylation …

At the heart of drug design is the discovery of molecules that bind with high affinity to their
drug targets. Biotin forms the strongest known noncovalent ligand–protein interactions with …

The overexpression or mutation of the kinase domain of the epidermal growth factor receptor
(EGFR) is strongly associated with non-small-cell lung cancer (NSCLC). EGFR tyrosine …

The role of G-quadruplexes in human cancers is increasingly well-defined. Accordingly, G-
quadruplexes can be suitable drug targets and many small molecules have been identified …

Water molecules play a key role in many biomolecular systems, particularly when bound at
protein–ligand interfaces. However, molecular simulation studies on such systems are …

All water–water contacts in the crystal structures from the Cambridge Structural Database
with dOO≤ 4.0 Å have been found. These contacts were analysed on the basis of their …