title: ADAPTU: animated dynamics analysis program at Tübingen University.
abstract: Molecular dynamics calculations are being used more and more in computational chemistry to investigate inter- and intra-molecular properties, as well as to determine structures. Visualization of a calculated trajectory is needed to allow a detailed analysis of the huge amount of data generated by such calculations. In addition to animating trajectories, ADAPTU was written to permit diagram generation in two and three dimensions for a detailed analysis, the extraction and listing of properties of a selected conformation and the visualization of the development of constraints in a restrained dynamics. The displayed trajectory, as well as the three-dimensional (3D) diagrams can be scaled, translated and rotated, and displayed in cross stereo representation. Our graphics device is a E&S PS300 system, which is connected to a host by Ethernet or by an asynchronous line.
authors.affiliation: Pharmazeutisches Institut, Tübingen, Germany.
authors.forename: M
authors.initials: M
authors.lastname: Krug
authors.forename: G
authors.initials: G
authors.lastname: Folkers
mesh_terms: D000900:Anti-Bacterial Agents; D000956:Antigens, Viral / Q000737:chemistry; D005537:Aphthovirus / Q000276:immunology; D001430:Bacteriocins; D003626:Data Display; D000939:Epitopes / Q000737:chemistry; D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy; D008328:Man-Machine Systems; D008956:Models, Chemical; D008958:Models, Molecular; D010455:Peptides; D010456:Peptides, Cyclic / Q000737:chemistry; D012984:Software
chemical_list: D000900:Anti-Bacterial Agents; D000956:Antigens, Viral; D001430:Bacteriocins; D000939:Epitopes; D010455:Peptides; D010456:Peptides, Cyclic; C057656:gallidermin