By means of virtual screening of small molecules databases it is possible to identify new
potential inhibitors against a target of interest. Molecular docking is a computer simulation …

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 …

The state-of-the-art to assess the structural quality of docking models is currently based on
three related yet independent quality measures: Fnat, LRMS, and iRMS as proposed and …

Structural insight of the protein–protein interaction (PPI) interface can provide knowledge
about the kinetics, thermodynamics and molecular functions of the complex while …

Predicting the structure and thermodynamics of protein–protein interactions (PPIs) are key to
a proper understanding and modulation of their function. Since experimental methods might …

Background Protein-protein interactions are a pivotal component of many biological
processes and mediate a variety of functions. Knowing the tertiary structure of a protein …

Docking algorithms build multimolecular assemblies based on the subunit
structures.“Unbound” docking, which starts with the free molecules and allows for …

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 …

Background Protein-protein docking, which aims to predict the structure of a protein-protein
complex from its unbound components, remains an unresolved challenge in structural …

Motivation: Knowledge of the oligomeric state of a protein is often essential for
understanding its function and mechanism. Within a protein crystal, each protein monomer is …