This award from the Chemistry Research Instrumentation Program will assist the Department of Chemistry at Indiana University Purdue University in the purchase of computer hardware and software for a Macromolecular Modeling System. Two graphics workstations with ancillary data storage and output equipment and commercially available molecular graphics/scientific software will be networked together to create a computational chemistry facility for studies in macromolecular science. The projects to be undertaken include: 1) Examination of the intermolecular forces responsible for chiral recognition of optical isomers binding to polymers such as cellulose, polymethacrylates and DNA. 2) Computer-assisted molecular design and testing of bis-intercalating agents for sequence-specific binding sites on DNA. 3) An assessment of the unique micro environments made by polysiloxanes with pendant 4-aminopyridyl groups that fold into highly efficient catalysts. 4) An investigation of the number, size, spatial distribution and electrostatic features of charge patches on proteins and why and how proteins interact with polyelectrolytes to form complex coacervates. 5) Designed catalysts as mimics of biological hydrolases and acyl-transferases. %%% The computer hardware and software in the macromolecular modeling system allows one to simulate interactions that take place in molecules in a real laboratory environment. The insights and information one obtains from such calculations make it possible to design more efficient and more effective laboratory experiments.
