This review examines protein complexes in the Brookhaven Protein Databank to gain a
better understanding of the principles governing the interactions involved in protein-protein …

With the rapidly increasing amount of molecular biological data available, the computer-
based analysis of molecular interactions becomes more and more feasible. Methods for …

Here, we describe two freely available web servers for molecular docking. The PatchDock
method performs structure prediction of protein–protein and protein–small molecule …

An efficient methodology, further referred to as ICM, for versatile modeling operations and
global energy optimization on arbitrarily fixed multimolecular systems is described. It is …

The influence of various factors on the accuracy of protein‐ligand docking is examined. The
factors investigated include the role of a grid representation of protein‐ligand interactions …

The docking field has come of age. The time is ripe to present the principles of docking,
reviewing the current state of the field. Two reasons are largely responsible for the maturity …

We present a new algorithm for unbound (real life) docking of molecules, whether protein-
protein or protein-drug. The algorithm carries out rigid docking, with surface …

We propose a computational investigation on the interaction mechanisms between SARS-
CoV-2 spike protein and possible human cell receptors. In particular, we make use of our …

A protein docking study was performed for two classes of biomolecular complexes: six
enzyme/inhibitor and four antibody/antigen. Biomolecular complexes for which crystal …

Background: An important prerequisite for computa- potential new drug against AIDS, into
HIV-l protease. tional structure-based drug design is prediction of the For this molecule …