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Quantum chemical elucidation of a sevenfold symmetric bacterial antenna complex
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SYSNO ASEP 0579787 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Quantum chemical elucidation of a sevenfold symmetric bacterial antenna complex Tvůrce(i) Cupellini, L. (IT)
Qian, P. (NL)
Nguyen-Phan, T. C. (GB)
Gardiner, Alastair T. (MBU-M) ORCID
Cogdell, R. J. (GB)Zdroj.dok. Photosynthesis Research. - : Springer - ISSN 0166-8595
Roč. 156, June 8 (2022), s. 75-87Poč.str. 13 s. Jazyk dok. eng - angličtina Země vyd. DE - Německo Klíč. slova light-harvesting complex ; bacteriochlorophyll energy-transfer ; lh2 complexes ; rhodopseudomonas-acidophila ; optical-spectra ; purple bacteria ; spectroscopy ; excitation ; state ; qm/mm ; Light-harvesting ; Pigment-protein complex ; Quantum chemistry ; Molecular dynamics ; qm ; mm ; Excitons Obor OECD Biophysics Způsob publikování Open access Institucionální podpora MBU-M - RVO:61388971 UT WOS 000807268900001 EID SCOPUS 85131520183 DOI 10.1007/s11120-022-00925-8 Anotace The light-harvesting complex 2 (LH2) of purple bacteria is one of the most studied photosynthetic antenna complexes. Its symmetric structure and ring-like bacteriochlorophyll arrangement make it an ideal system for theoreticians and spectroscopists. LH2 complexes from most bacterial species are thought to have eightfold or ninefold symmetry, but recently a sevenfold symmetric LH2 structure from the bacterium Mch. purpuratum was solved by Cryo-Electron microscopy. This LH2 also possesses unique near-infrared absorption and circular dichroism (CD) spectral properties. Here we use an atomistic strategy to elucidate the spectral properties of Mch. purpuratum LH2 and understand the differences with the most commonly studied LH2 from Rbl. acidophilus. Our strategy exploits a combination of molecular dynamics simulations, multiscale polarizable quantum mechanics/molecular mechanics calculations, and lineshape simulations. Our calculations reveal that the spectral properties of LH2 complexes are tuned by site energies and exciton couplings, which in turn depend on the structural fluctuations of the bacteriochlorophylls. Our strategy proves effective in reproducing the absorption and CD spectra of the two LH2 complexes, and in uncovering the origin of their differences. This work proves that it is possible to obtain insight into the spectral tuning strategies of purple bacteria by quantitatively simulating the spectral properties of their antenna complexes. Pracoviště Mikrobiologický ústav Kontakt Eliška Spurná, eliska.spurna@biomed.cas.cz, Tel.: 241 062 231 Rok sběru 2024 Elektronická adresa https://link.springer.com/article/10.1007/s11120-022-00925-8
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