Computational Chemistry


The Computational Chemistry project focuses on macromolecules. Using the fundamental principles of symmetry, computer models of large molecular systems are built. Students study biomolecules to obtain an initial representation from the Protein Data Bank and transform this into a form suitable for molecular dynamics calculations. The early stages of these calculations indicate avenues of further refinements to the models. This a paradigm applied by many researchers in biochemistry. The final stages of the molecular dynamics calculations, which use the laws of physics to determine the motions of atoms in molecules, generates visualizations showing the trajectories of some proteins important to the life cycle of viruses.




Pete Carswell is the coordinator for the VRML project. His office is in OSC, cubicle 420-7, phone 292-1091.

For assistance, write or call 614-292-0890.