Molecular recognition, which is the process of biological macromolecules interacting with
each other or various small molecules with a high specificity and affinity to form a specific …

How are water's material properties encoded within the structure of the water molecule? This
is pertinent to understanding Earth's living systems, its materials, its geochemistry and …

In 1982, Kuntz et al. published an article with the title “A Geometric Approach to
Macromolecule-Ligand Interactions”, where they described a method “to explore …

Molecular dynamics (MD) and related methods are close to becoming routine computational
tools for drug discovery. Their main advantage is in explicitly treating structural flexibility and …

Predicting protein–ligand binding affinities and the associated thermodynamics of
biomolecular recognition is a primary objective of structure-based drug design. Alchemical …

Szent-Győrgi called water the “matrix of life” and claimed that there was no life without it.
This statement is true, as far as we know, on our planet, but it is not clear whether it must …

On the basis of many literature measurements, a critical overview is given on essential
noncovalent interactions in synthetic supramolecular complexes, accompanied by analyses …

Abstract Structure‐based ligand design in medicinal chemistry and crop protection relies on
the identification and quantification of weak noncovalent interactions and understanding the …

Traditional descriptions of the hydrophobic effect on the basis of entropic arguments or the
calculation of solvent‐occupied surfaces must be questioned in view of new results obtained …

Catalase is one of the firsts in every realm of biological sciences. At the same time it also has
a number of unusual features. It has one of the highest turnover numbers of all enzymes. It is …