Predictive First-Principles Modeling of a Photosynthetic Antenna Protein: The Fenna–Matthews–Olson Complex
| Autor: | Yongbin Kim, Lyudmila V. Slipchenko, Sergei Savikhin, Dmitry Morozov, Valentyn Stadnytskyi |
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| Rok vydání: | 2020 |
| Předmět: |
Light-Harvesting Protein Complexes
02 engineering and technology Molecular Dynamics Simulation 010402 general chemistry Photosynthesis 01 natural sciences Chlorobi Protein environment Bacterial Proteins General Materials Science Physical and Theoretical Chemistry Bacteriochlorophyll A Fenna-Matthews-Olson complex Electronic properties Strongly coupled Chemistry Circular Dichroism Chromophore 021001 nanoscience & nanotechnology 0104 chemical sciences Energy Transfer Chemical physics Quantum Theory Gases sense organs Experimental methods 0210 nano-technology |
| Zdroj: | The Journal of Physical Chemistry Letters. 11:1636-1643 |
| ISSN: | 1948-7185 |
| Popis: | High efficiency of light harvesting in photosynthetic pigment–protein complexes is governed by evolutionary-perfected protein-assisted tuning of individual pigment properties and interpigment interactions. Due to the large number of spectrally overlapping pigments in a typical photosynthetic complex, experimental methods often fail to unambiguously identify individual chromophore properties. Here, we report a first-principles-based modeling protocol capable of predicting properties of pigments in protein environment to a high precision. The technique was applied to successfully uncover electronic properties of the Fenna–Matthews–Olson (FMO) pigment–protein complex. Each of the three subunits of the FMO complex contains eight strongly coupled bacteriochlorophyll a (BChl a) pigments. The excitonic structure of FMO can be described by an electronic Hamiltonian containing excitation (site) energies of BChl a pigments and electronic couplings between them. Several such Hamiltonians have been developed in the p... |
| Databáze: | OpenAIRE |
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