[Role of macromolecular simulations in structural biochemistry]

In addition to experimental studies, macromolecular simulations were found to be useful in the structural investigation of proteins and protein-ligand complexes. Computational techniques involving molecular mechanics, molecular dynamics and conformational analysis are widely used to predict 3D protein structures and to explore structure-function relationships. The effectiveness of these methods is presented on representative examples including the homology modelling of a processing enzyme, oligopeptidase B and the investigation of nitric oxide binding to metmyoglobin. Our results demonstrated that macromolecular simulations in combination with experimental methods should be considered as an important tool for structure-based drug design.