期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 120, 期 44, 页码 11348-11359出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.6b06585
关键词
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资金
- European Research Council (ERC) [EnLight-277755]
- University of Pisa [PRA-2016-46]
- Photosynthetic Antenna Research Center (PARC), an Energy Frontier Research Center - Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001035]
- Biotechnology and Biological Sciences Research Council [BB/K000179/1] Funding Source: researchfish
- BBSRC [BB/K000179/1] Funding Source: UKRI
The spectroscopic properties of light-harvesting (LH) antennae in photosyntehtic organisms represent a fingerprint that is unique for each specific pigment protein complex. Because of that, spectroscopic observations are generally combined with structural data from X-ray crystallography to obtain an indirect representation of the excitonic properties of the system. Here, an alternative strategy is presented which goes beyond this empirical approach and introduces an ab initio computational description of both structural and electronic properties and their dependence on the temperature. The strategy is applied to the peripheral light-harvesting antenna complex (LH2) present in purple bacteria. By comparing this model with the one based on the crystal structure, a detailed, molecular level explanation of the absorption and circular dichroism (CD) spectra and their temperature dependence is achieved. The agreement obtained with the experiments at both low and room temperature lays the groundwork for an atomistic understanding of the excitation dynamics in the LH2 system.
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