Category Archives: softwarePresentation

LPMOcat is a unified resource for exploring lytic polysaccharide monooxygenases (LPMOs) structure-function relationships, supporting rational enzyme design and engineering through intuitive visualization of structural and dynamic properties. The database contains 85 representative LPMOs structures retrieved from the PDB database and AlphaFold3 models from various organisms (fungi, bacteria, and others) with substrates including cellulose, chitin, xylan, and others. Integrated data includes: Visit the website How to cite: coming soon Szleper K. et all. 2026.

A web server for automated generation of polyurethane fragment libraries PUR-GEN, a web server tailored for the automated generation of PUR fragment libraries. PUR-GEN allows users to input isocyanate and alcohol structural units, facilitating the creation of combinatorial oligomer libraries enriched with conformers and compound property tables. PUR-GEN can serve as a valuable tool for designing PUR fragments to mimic PUR structure interactions with proteins, as well as characterising simplistic PUR models. visit our site How to cite: Katarzyna Szleper,

Better ALignment CONsensus analYsis BALCONY is an R package that facilitates the evolutionary analysis and check the variability of selected amino acids in protein structure. One of the unique functionalities of the BALCONY package concerns the analysis of individual amino acids in primary protein structure and their neighbours in tertiary structure. Residues defining active site cavities, co-factor binding sites, selectivity filters, channels or tunnels are examples of applications for this package.For installation please go to CRAN project page: BALCONY How

AQUA-DUCT is a new tool facilitating analysis of the flow of solvent molecules in molecular dynamic simulations. AQUA-DUCT allows extraction, analysis and visualization of the behaviour of solvent molecules during the entire simulation. Such analysis can be useful for the analysis of the enzymes with a buried active site, connected with surrounding solvent by tunnels. The water flow can be controlled by molecular properties of amino acids constituting tunnels or in more sophisticated enzymes by gates controlling the opening and closing