Laboratory of Computational Chemistry


At the Laboratory of Computational Chemistry within the National Centre for Biomolecular Research, we are concerned mostly with modeling chemical structures and their properties, docking, molecular dynamics, quantum mechanical calculations, chemoinformatics, bioinformatics, and software development. Our lab has strong contacts with the groups doing experimental research in our institute, which focus mainly on NMR, glycobiochemistry, DNA repair, RNA metabolism and protein-nucleic acid interaction, as well as with groups outside NCBR. We are trying various methodologies available, both well established and newly published, to complement the experimental work of our colleagues, explain mechanisms or simply test a concept or prospective experiment for viability.