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| Project Title | Understanding catalytic hydrogen oxidation/reduction in metal-sulfur proteins |
| Summary | The goal of this project is to elucidate the role of protein backbone in making small metal-sulfur clusters catalytically active using the state of the art electronic structure methods applicable to the systems with thousands of atoms. The focus will be on the hydrogen oxidation/reduction reactions on the proteins rubredoxin and Ni-substituted rubredoxin. The fully quantum calculations on the solvated protein models will be carried out using the massively parallel fragment molecular orbital method. The proposed work, supported by an NSF CAREER award (CHE-1654547), is expected to provide insight into complex catalytic mechanisms utilized by biological systems and contribute to the design of future catalysts based on earth-abundant metals. |
| Job Description | The intern will be designing solvated models of the protein rubredoxin, optimizing the protein fragmentation scheme to achieve optimal scaling on the Blue Waters supercomputer, and performing electronic structure calculations using the fragment molecular orbital method implemented in the GAMESS suite of programs. |
| Use of Blue Waters | The proposed calculations will be carried out using the massively parallel fragment molecular orbital (FMO) methods implemented in the GAMESS suite of programs. The large size of the solvated protein models (several thousand atoms) and the high scalability of the FMO method are ideally suited for the Blue Waters supercomputer. |
| Start Date | 05/01/2017 |
| End Date | 04/30/2018 |
| Location | University of Nevada, Reno Department of Chemistry / 0216 1664 N. Virginia St. Reno, NV 89557-0216 |
| Interns | Tyler Ewing
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