Understanding the ruling principles whereby protein receptors recognize, interact, and
associate with molecular substrates and inhibitors is of paramount importance in drug …

Closely related to studying the function of a protein is the analysis of its three‐dimensional
structure and the identification of interaction sites with its binding partners. An alternative …

Computational docking is the prediction or modeling of the three-dimensional structure of a
biomolecular complex, starting from the structures of the individual molecules in their free …

Background Macromolecular complexes are the molecular machines of the cell. Knowledge
at the atomic level is essential to understand and influence their function. However, their …

Here we present version 2.0 of HADDOCK, which incorporates considerable improvements
and new features. HADDOCK is now able to model not only protein–protein complexes but …

Protein-ligand docking is currently an important tool in drug discovery efforts and an active
area of research that has been the subject of important developments over the last decade …

This article gives an overview of recent progress in protein-protein docking and it identifies
several directions for future research. Recent results from the CAPRI blind docking …

Apoptosis is a highly regulated form of programmed cell death, essential to the development
and homeostasis of multicellular organisms. Cytochrome c is a central figure in the activation …

Imposing a very slight deviation from the isotropic random distribution of macromolecules in
solution in an NMR sample tube permits the measurement of residual internuclear dipolar …

Structural proteomics approaches using mass spectrometry are increasingly used in biology
to examine the composition and structure of macromolecules. Hydroxyl radical–mediated …