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| Project Title | Undergraduate Petascale Drug Discovery Intern 2 |
| Summary | The undergraduate student intern will work with the mentor (a computer science professor), as well as a biology professor and a chemistry professor at the University of Mary Washington to learn about the drug discovery process and assist with research about Tuberculosis. A critical portion of this process is the virtual screening, which must be done with a supercomputer to be effective, and must be done to enable reasonable work with the biologist and chemist. The intern will work with the mentor and learn how to conduct the virtual screening. Once the virtual screens have been completed, the student will continue working with the mentor, as well as the biology and chemistry professors to move to the next phase of the drug discovery process. |
| Job Description | The undergraduate student intern will work with the mentor, as well as a chemistry professor, to learn how to conduct virtual screening of molecules on the Blue Waters supercomputer to try to identify molecules that will help cure Tuberculosis. The student will learn to conduct virtual screens of potential drug molecules with AutoDock Vina to compile a list of molecules identified by the docking program as potentially useful for curing the Tuberculosis. The student will then work with a biology professor to conduct assays of the top molecules in a wet lab in Spring of 2015. In addition, the student will work with a chemistry professor and the mentor to try to generate better potential drug molecules based on which molecules identified by the virtual screens on Blue Waters did well in assays in the wet lab. The student will create a poster to present at a conference about the work and preliminary results and write a paper for the Journal of Computational Science Education about the internship. We hope that this will serve as a springboard to write another paper for the XSEDE conference in 2015 about any scientific breakthroughs achieved. |
| Conditions/Qualifications | Must be an undergraduate biology major at the University of Mary Washington and be able to live on campus during the summer and continue the internship throughout the academic year (May 1, 2014 through May 31, 2015). |
| Start Date | 05/01/2014 |
| End Date | 05/31/2015 |
| Location | University of Mary Washington Fredericksburg, VA Departments of Computer Science, Biological Sciences, and Chemistry. Drug Discovery Research Group (Drs. David Toth, Lynn Lewis, and Davis Oldham) |
| Interns | Alexander Priest
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