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Protein-Ligand Interactions

Structure-based drug design is the main strategy used in our molecular modeling group to support the research and development of new therapeutic compounds by the BioCIS medicinal chemists. Thus, one of our major activities is to investigate the three-dimensional structures of drug targets which are mainly proteins and protein-protein interactions (PPIs). We are particularly interested in intrinsically disordered proteins and their complexes which conformational ensembles are often difficult to be characterized experimentally. For this purpose, we generally use classical or enhanced molecular dynamics simulations, as well as protein-protein docking calculations.