DYNAMICALLY CONTROLLED PROTEIN TUNNELING PATHS IN PHOTOSYNTH REACTION CENTERS

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This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Identification of new mechanism of nuclear dynamics amplification in proteins was established. New algorithmic capabilities were added to GAMESS in order to understand the electron transfer in these systems. Additionally, the new tools were coupled with molecular dynamics methods for the full analysis, creating a new hybrid tool capability. This was tested on test molecules as well as a small protein system, Azurin, in which the pathways have been well elucidated. This work resulted in a publication, and is now being used to establish a prediction of pathways in larger protein system where pathways are less understood.