This subproject is one of many research subprojects utilizing theresources provided by a Center grant funded by NIH/NCRR. The subproject andinvestigator (PI) may have received primary funding from another NIH source,and thus could be represented in other CRISP entries. The institution listed isfor the Center, which is not necessarily the institution for the investigator.
This research aims at understanding the factors that control electron transfer rates in bacterial photosynthetic systems. We want to simulate the Stokes shift dynamics of plastocyanin which serves as an electron transport agent between two photosystems. Our primary focus is on the relative contributions of water, protein, and protein-water interface into the reorganization energy of electron transfer. The simulations will be carried out using AMBER. We have already optimized the parameters and input files for long runs on our home cluster and need more computer power for longer runs. Long simulations are needed since we want to lower the temperature to study the coupling of electron transfer to low-frequency modes of of the protein matrix and the interface with water.
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