Molecular recognition in water using macrocyclic synthetic receptors constitutes a vibrant
and timely research area of supramolecular chemistry. Pioneering examples on the topic …

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

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 …

Hydrogen (H)-bonds potentiate diverse cellular functions by facilitating molecular
interactions. The mechanism and the extent to which H-bonds regulate molecular …

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 …

This manuscript presents the latest algorithmic and methodological developments to the
structure‐based design program DOCK 6.7 focused on an updated internal energy function …

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

Nature takes advantage of the pervasive presence of water to control many enzymatic
reactions by utilizing the unique properties of water, which in turn help regulating reaction …

Recent calorimetric studies of interactions between small molecules and biomolecular
targets have generated renewed interest in the phenomenon of entropy-enthalpy …