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首页> 外文期刊>The Journal of Chemical Physics >Simulated two-dimensional electronic spectroscopy of the eight-bacteriochlorophyll FMO complex
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Simulated two-dimensional electronic spectroscopy of the eight-bacteriochlorophyll FMO complex

机译：八细菌叶绿素FMO复合物的模拟二维电子光谱

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摘要

The Fenna-Matthews-Olson (FMO) protein-pigment complex acts as a molecular wire conducting energy between the outer antenna system and the reaction center; it is an important photosynthetic system to study the transfer of excitonic energy. Recent crystallographic studies report the existence of an additional (eighth) bacteriochlorophyll a (BChl a) in some of the FMO monomers. To understand the functionality of this eighth BChl, we simulated the two-dimensional electronic spectra of both the 7-site (apo form) and the 8-site (holo form) variant of the FMO complex from green sulfur bacteria, Prosthecochloris aestuarii. By comparing the spectrum, it was found that the eighth BChl can affect two different excitonic energy transfer pathways: (1) it is directly involved in the first apo form pathway (6 --> 3 --> 1) by passing the excitonic energy to exciton 6; and (2) it facilitates an increase in the excitonic wave function overlap between excitons 4 and 5 in the second pathway (7 --> 4,5 --> 2 --> 1) and thus increases the possible downward sampling routes across the BChls. (C) 2014 AIP Publishing LLC.
机译：Fenna-Matthews-Olson（FMO）蛋白色素复合物充当分子线，在外部天线系统和反应中心之间传导能量;研究激子能量的传递是重要的光合作用系统。最近的晶体学研究报道，在某些FMO单体中还存在另外的（第八个）细菌叶绿素a（BChl a）。为了了解第八个BChl的功能，我们模拟了来自绿硫细菌Prosthecochloris aestuarii的FMO复合物的7位（脱辅基形式）和8位（全形式）变体的二维电子光谱。通过比较光谱，发现第八个BChl可以影响两个不同的激子能量传递途径：（1）通过传递激子能量，它直接参与了第一个载脂蛋白形式途径（6-> 3-> 1）。激子6; （2）促进第二路径中的激子4和5之间的激子波函数重叠增加（7-> 4,5-> 2-> 1），从而增加了整个路径上可能的向下采样路径BChls。 （C）2014 AIP Publishing LLC。

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