Since Paul Ehrlich formulated his famous principle corpora non agunt nisi fixata [meaning
that a substance is not (biologically) active unless it is bound] at the beginning of the 20th …

Protein–DNA interactions are essential for many biological processes. X‐ray crystallography
can provide high‐resolution structures, but protein‐DNA complexes are difficult to crystallize …

In this review, 1 we discuss current methods to predict the structure of a protein–protein
complex, given the structures of the respective proteins in their unbound conformations. We …

Protein–protein binding is one of the critical events in biology, and knowledge of proteic
complexes three‐dimensional structures is of fundamental importance for the biochemical …

Drug discovery has focused on the paradigm “one drug, one target” for a long time.
However, small molecules can act at multiple macromolecular targets, which serves as the …

Recent developments in algorithms to predict the docking of two proteins have considered
both the initial rigid-body global search and subsequent screening and refinement. The …

Molecular interactions including protein-protein, enzyme-substrate, protein-nucleic acid,
drug-protein, and drug-nucleic acid play important roles in many essential biological proc …

Biological and biochemical processes rely on networks of molecular interactions. A crucial
component of these networks includes proteins, which recognize and associate with one …

Molecular docking (MD) is one of the commonly used method to predict the orientation of
two molecules bound in a stable complex. Elucidation of knowledge about the preferred …

The protein-protein docking problem is one of the focal points of activity in computational
structural biology. Adequate computational techniques for structural modeling of protein …