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| Project Title | Drug Discovey Performance Comparison Intern |
| Summary | The intern will work with the mentor to be build a local compute cluster with 64 nodes. Each node is a system-on-board with an 8-core ARM CPU (not x86/x64). The student will then compare the energy consumption of our cluster with the consumption of the Blue Waters system to do the same task (conduct a virtual screen of the NCI diversity set of ~320,000 molecules for drug discovery against a target protein) as well as compare the cost of the hardware of the fraction of BW used for the screening vs the cost of the hardware of the cluster we're building. |
| Job Description | The student will build a local compute cluster of system-on-board computers with ARM-based CPUs and learn to run virtual screens on the cluster. The student will learn to run virtual screens on Blue Waters. The student will compare the energy consumed to screen the Cbp1 protein against the NCI diversity set of molecules (about 320,000 molecules) on the local cluster and on the Blue Waters system. The student will compare the cost of the hardware of the cluster with the hardware of the portion of the Blue Waters system used to conduct the virtual screen. The virtual screens will be conducted using AutoDock Vina, a well-known and commonly used molecular docking program from the Scripps Research Institute. |
| Start Date | 05/24/2015 |
| End Date | 05/23/2016 |
| Location | Danville, KY, Toth Research Group, Computer Science Department |
| Interns | Olivia Alford
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