FMOxFMO: Elucidating Excitonic Interactions in the Fenna-Matthews-Olson Complex with the Fragment Molecular Orbital Method.,Journal of Chemical Theory and Computation

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FMOxFMO: Elucidating Excitonic Interactions in the Fenna-Matthews-Olson Complex with the Fragment Molecular Orbital Method.
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2020-01-09 , DOI: 10.1021/acs.jctc.9b00621
Danil S Kaliakin ₁ , Hiroya Nakata ₂ , Yongbin Kim ₁ , Qifeng Chen ₁ , Dmitri G Fedorov ₃ , Lyudmila V Slipchenko ₁

Affiliation

In order to study Förster resonance energy transfer (FRET), the fragment molecular orbital (FMO) method is extended to compute electronic couplings between local excitations via the excited state transition density model, enabling efficient calculations of nonlocal excitations in a large molecular system and overcoming the previous limitation of being able to compute only local excitations. The results of these simple but accurate models are validated against full quantum calculations without fragmentation. The developed method is applied to a very important photosynthetic pigment-protein complex, the Fenna-Matthews-Olson complex (FMOc), that is responsible for the energy transfer from a chlorosome to the reaction center in the green sulfur bacteria. Absorption and circular dichroism spectra of FMOc are simulated, and the role of the molecular environment on the excitations is revealed.

中文翻译：

FMOxFMO：使用片段分子轨道方法阐明Fenna-Matthews-Olson复合物中的激子相互作用。

为了研究Förster共振能量转移（FRET），将碎片分子轨道（FMO）方法扩展为通过激发态跃迁密度模型计算局部激发之间的电子耦合，从而能够有效地计算大型分子系统中的非局部激发并克服以前只能计算局部激励的局限性。这些简单而准确的模型的结果可针对完整的量子计算进行验证，而不会产生碎片。所开发的方法适用于非常重要的光合作用色素-蛋白质复合物Fenna-Matthews-Olson复合物（FMOc），该复合物负责将能量从绿体转移到绿色硫细菌中的反应中心。模拟了FMOc的吸收光谱和圆二色性光谱，

更新日期：2020-01-10

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