I gave three tours to groups of prospective Pharmaceutical Chemistry graduate students showing them the facilities of the Computer Graphics Lab which included demonstrations of MidasPlus. The groups viewed two demonstrations of images developed using Midas interactive graphics display system designed to display and manipulate macromolecules. The first computer demonstration was influenza hemagglutinin, another target for structure-based design of inhibitors. This example was used based on the work done by the research groups of Irwin D. Kuntz, Judith White, and Don Wiley. This example was used to view the rainbow technique of showing conformational change. As the virus is taken up into compartments in the cell, it gradually becomes lower in pH. This lower pH triggers a conformational change. The rainbow technique helps viewers keep their orientation. The second example was a structure-based design of inhibitors with a molecular biology approach. . This example was used based on the work done by the research groups of Irwin D. Kuntz and Charles Craik. Since the HIV1 is a homodimer, one way to inhibit it is to express mutant chains that will form inactive heterodimers. The idea is to engineer a mutant monomer that will bind to a wild-type monomer with high affinity, yet form an inactive enzyme; these images illustrate the design process. I also stressed to the students that the lab is used for independent and collaborative projects.
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