DYNAMICALLY CONTROLLED PROTEIN TUNNELING PATHS IN PHOTOSYNTH REACTION CENTERS

这个子项目是许多研究子项目中的一个 由NIH/NCRR资助的中心赠款提供的资源。子项目和 研究者（PI）可能从另一个NIH来源获得了主要资金， 因此可以在其他CRISP条目中表示。所列机构为 研究中心，而研究中心不一定是研究者的研究机构。 建立了蛋白质核动力学扩增的新机制。GAMESS增加了新的算法功能，以了解这些系统中的电子转移。 此外，新的工具与分子动力学方法相结合进行全面分析，创造了一种新的混合工具能力。 这在测试分子以及小蛋白质系统Azurin上进行了测试，其中已经很好地阐明了途径。 这项工作导致了一个出版物，现在被用来建立在更大的蛋白质系统中的途径的预测，其中途径是不太了解。

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.