Exploration of the complex modulatory role of water in ligand–target binding is a current
challenge of drug design. This review reports on recent advances of prediction of water …

With currently more than 126 000 publicly available structures and an increasing growth
rate, the Protein Data Bank constitutes a rich data source for structure-driven research in …

Background Most biological processes involve water, and the interactions of biomolecules
with water affect their structure, function and dynamics. Scope of review This review …

We developed a cheminformatics pipeline for the fully automated selection and extraction of
high-quality protein-bound ligand conformations from X-ray structural data. The pipeline …

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

Macromolecular structures resolved by X-ray crystallography are essential for life science
research. While some methods exist to automatically quantify the quality of the electron …

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 …

The SZMAP method computes binding free energies and the corresponding thermodynamic
components for water molecules in the binding site of a protein structure [SZMAP, 1.0. 0; …

Water often plays a key role in protein structure, molecular recognition, and mediating
protein–ligand interactions. Thus, free energy calculations must adequately sample water …

Bacteriophages have long been known to use modified bases in their DNA to prevent
cleavage by the host's restriction endonucleases. Among them, cyanophage S-2L is unique …