Proteins are the working horse of the cellular machinery. They are responsible for diverse
functions ranging from molecular motors to signaling. They catalyze reactions, transport …

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 …

In molecular simulations with fixed-charge force fields, the choice of partial atomic charges
influences numerous computed physical properties, including binding free energies. Many …

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 …

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 …

Finding new isofunctional chemotypes with the aim of identifying new lead candidates
remains a challenging task in medicinal chemistry. Different virtual screening techniques …

ANCHOR is a web-based tool whose aim is to facilitate the analysis of protein–protein
interfaces with regard to its suitability for small molecule drug design. To this end, ANCHOR …

Implicit solvent models are increasingly popular for estimating aqueous solvation (hydration)
free energies in molecular simulations and other applications. In many cases, parameters for …

Protein-protein interactions (PPIs) have a pivotal role in many biological processes
suggesting that targeting macromolecular complexes will open new avenues for the design …

Background Protein-protein docking is a challenging computational problem in functional
genomics, particularly when one or both proteins undergo conformational change (s) upon …