Theory and Simulation of the Environmental Effects on FMO Electronic Transitions.
Theory and Simulation of the Environmental Effects on FMO Electronic Transitions.
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DOI：
10.1021/jz2007676
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发表时间：
2011-06-30
期刊：
影响因子：
--
通讯作者：
Kleinekathöfer U
中科院分区：
文献类型：
--
作者：
Olbrich C;Strümpfer J;Schulten K;Kleinekathöfer U
在Fenna-Matthews-Olson（FMO）光捕获复合体中，实验观察到了长寿命的量子相干性。热效应扮演的角色以及观察到的低温行为是否也出现在生理温度下存在很大争议。为了促进这场辩论，我们使用分子动力学模拟研究的蛋白质环境和垂直激发能量的单个细菌叶绿素分子的FMO复杂的绿色硫细菌Chlorobaculum tepidum之间的耦合。所谓的光谱密度，其占激发态动力学的环境影响，确定从时间的自相关函数的基态和第一激发态的各个颜料之间的能隙。虽然光谱密度的整体形状被发现是相当相似的所有颜料，其幅度的变化可以看出。FMO单体和FMO三聚体的颜料的光谱密度之间的差异也被提出。
Long-lived quantum coherence has been experimentally observed in the Fenna-Matthews-Olson (FMO) light-harvesting complex. It is much debated which role thermal effects play and if the observed low-temperature behavior arises also at physiological temperature. To contribute to this debate we use molecular dynamics simulations to study the coupling between the protein environment and the vertical excitation energies of individual bacteriochlorophyll molecules in the FMO complex of the green sulphur bacterium Chlorobaculum tepidum. The so-called spectral densities, which account for the environmental influence on the excited state dynamics, are determined from temporal autocorrelation functions of the energy gaps between ground and first excited states of the individual pigments. Although the overall shape of the spectral density is found to be rather similar for all pigments, variations in their magnitude can be seen. Differences between the spectral densities for the pigments of the FMO monomer and FMO trimer are also presented.
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影响因子：
4.4
作者：
Dijkstra, Arend G.;Jansen, Thomas La Cour;Knoester, Jasper
通讯作者：
Knoester, Jasper
DOI：
10.1073/pnas.0908989106
发表时间：
2009-10-13
影响因子：
11.1
作者：
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通讯作者：
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影响因子：
3.4
作者：
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通讯作者：
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影响因子：
3.6
作者：
Herman, P;Kleinekathöfer, U;Schreiber, M
通讯作者：
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影响因子：
2.4
作者：
Damjanovic, A;Kosztin, I;Schulten, K
通讯作者：
Schulten, K