DYNAMICALLY CONTROLLED PROTEIN TUNNELING PATHS IN PHOTOSYNTH REACTION CENTERS

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 建立了蛋白质核动力学扩增的新机制。为了理解这些系统中的电子转移，GamesS增加了新的算法功能。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。这在测试分子和一个小的蛋白质系统Azurin上进行了测试，在这个系统中，通路已经被很好地阐明。这项工作发表了，现在正被用来在更大的蛋白质系统中建立对通路的预测，而在蛋白质系统中，对通路的了解较少。

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.