Laboratory of Computational Biology

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Team leader: prof. dr hab. Sebastian Kmiecik

Team leader’s e-mail address: sekmi@chem.uw.edu.pl

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Brief description of the research topic:
Laboratory of Computational Biology (LCBio) develops and implements innovative computational methods for modeling and analyzing biomolecular structure and dynamics. Our flagship tools—CABS-dock for peptide docking, CABS-flex for fast protein-flexibility simulations, and Aggrescan3D/4D for aggregation prediction and solubility design—track conformational changes and tailor protein properties with unique predictive precision. We merge classical modeling techniques with state-of-the-art deep-learning networks, creating hybrid protocols for studying protein–protein, protein–peptide, protein–RNA complexes and RNA structures. Our solutions are offered as open web services, enabling researchers worldwide to work without their own supercomputing infrastructure. We collaborate with experimental laboratories on peptide-drug design, new antibiotics and ribosome-regulation studies. LCBio also provides the FunK supercomputer cluster for AI calculations and large-scale simulations, and distributes standalone software for industrial users. NCN OPUS and SHENG projects fund our integrated methods for designing peptide inhibitors of protein–protein interactions and modeling dynamic complexes with experimental data. By combining structural bioinformatics, machine learning and computational chemistry, LCBio accelerates the discovery of new therapies and deepens understanding of molecular life mechanisms.