The identification of interactions between drugs/compounds and their targets is crucial for
the development of new drugs. In vitro screening experiments (ie bioassays) are frequently …

Conspectus The dynamics of protein binding pockets are crucial for their interaction
specificity. Structural flexibility allows proteins to adapt to their individual molecular binding …

Widespread application of glyphosate poses a threat to living organisms. Microbial strains
are able to degrade glyphosate via contrasting metabolic pathways with the help of …

Enzymes are efficient and specific catalysts for many essential reactions in biotechnological
and pharmaceutical industries. Many times, the natural enzymes do not display the catalytic …

We present a substantial update to the open-source POVME binding pocket analysis
software. New capabilities of POVME 3.0 include a flexible chemical coloring scheme for …

Protein dynamics is central to all biological processes, including signal transduction, cellular
regulation and biological catalysis. Among them, in-depth exploration of ligand-driven …

G-protein-coupled receptors (GPCRs) are divided phylogenetically into six classes,, denoted
A to F. More than 370 structures of vertebrate GPCRs (belonging to classes A, B, C and F) …

Analysis of macromolecular/small-molecule binding pockets can provide important insights
into molecular recognition and receptor dynamics. Since its release in 2011, the POVME …

The Mla pathway is believed to be involved in maintaining the asymmetrical Gram-negative
outer membrane via retrograde phospholipid transport. The pathway is composed of three …

Carbon monoxide dehydrogenase (CODH), formate dehydrogenase (FDH), hydrogenase
(H2ase), and nitrogenase (N2ase) are crucial enzymatic catalysts that facilitate the …