Docking is now routine in virtual screening or lead optimization for drug screening and
design. The number of papers related to docking has dramatically increased over the past …

The aim of docking is to accurately predict the structure of a ligand within the constraints of a
receptor binding site and to correctly estimate the strength of binding. We discuss, in detail …

Background There has been huge progress in the open cheminformatics field in both
methods and software development. Unfortunately, there has been little effort to unite those …

A versatile method to directly identify and analyze short-or long-range coupled or
communicating residues in a protein conformational ensemble is of extreme relevance to …

Modulating T cell activation is critical for treating autoimmune diseases but requires avoiding
concomitant opportunistic infections. Antigen binding to the T cell receptor (TCR) triggers the …

Visualizing vibrational motions calculated with different ab initio packages requires
dedicated post-processing tools. Here, we present a PyMOL plugin called PyVibMS for …

Bacterial infections are a major cause of morbidity and mortality worldwide and the rise of
antibiotic resistance necessitates development of alternative treatments. Pathogen adhesins …

The requirement of the E3 ubiquitin-ligase Hakai for the ubiquitination and subsequent
degradation of E-cadherin has been associated with enhanced epithelial-to-mesenchymal …

The technology of docking molecules in-silico has evolved significantly in recent years and
has become a crucial component of the drug discovery tool process that includes virtual …

Background and Purpose Some existing computational methods are used to infer protein
targets of small molecules and can therefore be used to find new targets for existing drugs …