Molecular docking methodology explores the behavior of small molecules in the binding site
of a target protein. As more protein structures are determined experimentally using X-ray …

Electrostatics plays a fundamental role in virtually all processes involving biomolecules in
solution. The Poisson–Boltzmann equation constitutes one of the most fundamental …

Protein–protein docking algorithms provide a means to elucidate structural details for
presently unknown complexes. Here, we present and evaluate a new method to predict …

Background Identifying pockets on protein surfaces is of great importance for many structure-
based drug design applications and protein-ligand docking algorithms. Over the last ten …

Using an efficient iterative method, we have developed a distance‐dependent knowledge‐
based scoring function to predict protein–protein interactions. The function, referred to as …

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 …

Most state‐of‐the‐art protein–protein docking algorithms use the Fast Fourier Transform
(FFT) technique to sample the six‐dimensional translational and rotational space. Scoring …

Highlights•Search strategies of current protein–protein docking algorithms were
reviewed.•Challenges and future directions of established approaches were discussed.•Post …

We analyze the characteristics of protein–protein interfaces using the largest datasets
available from the Protein Data Bank (PDB). We start with a comparison of interfaces with …

Systemic lupus erythematosus (SLE), the prototypic systemic autoimmune disease, is a
debilitating multisystem autoimmune disorder characterized by chronic inflammation and …