Our knowledge of antigenic specificity has greatly increased in recent years mainly through
X-ray crystallographic studies of proteins and peptides complexed with monoclonal …

Motivation: Protein–protein complexes are known to play key roles in many cellular
processes. However, they are often not accessible to experimental study because of their …

The protein–protein interaction energy of 12 nonhomologous serine protease-inhibitor and
15 antibody-antigen complexes is calculated using a molecular mechanics formalism and …

Abstract The molecular mechanics Poisson–Boltzmann surface area (MM/PBSA) method
was applied to the study of the protein–protein complex between a camelid single chain …

Understanding energetics and mechanism of protein–protein association remains one of the
biggest theoretical problems in structural biology. It is assumed that desolvation must play …

We present a docking scheme that utilizes both a surface complementarity screen as well as
an energetic criterion based on surface area burial. Twenty rigid enzyme/inhibitor …

Geometric complementarity is the most dominant term in protein–protein docking and
therefore, a good geometric representation of the molecules, which takes into account the …

A common assumption about the shape of protein binding pockets is that they are related to
the shape of the small ligand molecules that can bind there. But to what extent is that …

Motivation: Protein–protein interactions play an essential role in many cellular processes.
The rapid accumulation of protein–protein complex structures provides an unprecedented …

Specific protein-protein interactions are essential for cellular functions. Experimentally
determined three-dimensional structures of protein-protein complexes offer the possibility to …