title: [Role of macromolecular simulations in structural biochemistry].
abstract: 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.
authors.affiliation: Richter Gedeon Vegyészeti Gyár Rt., Budapest.
authors.forename: G M
authors.initials: GM
authors.lastname: Keserü
mesh_terms: D000595:Amino Acid Sequence; D001671:Biochemistry / Q000379:methods*; D008024:Ligands; D008786:Metmyoglobin / Q000737:chemistry / Q000378:metabolism; D008958:Models, Molecular; D008969:Molecular Sequence Data; D009569:Nitric Oxide / Q000378:metabolism; D011487:Protein Conformation; D017433:Protein Structure, Secondary; D011506:Proteins / Q000737:chemistry*; D012697:Serine Endopeptidases / Q000737:chemistry / Q000378:metabolism
chemical_list: D008024:Ligands; D011506:Proteins; D008786:Metmyoglobin; D009569:Nitric Oxide; D012697:Serine Endopeptidases; C090703:oligopeptidase B