6533b832fe1ef96bd129ae04
RESEARCH PRODUCT
Predictive First-Principles Modeling of a Photosynthetic Antenna Protein: The Fenna–Matthews–Olson Complex
Yongbin KimLyudmila V. SlipchenkoSergei SavikhinDmitry MorozovValentyn StadnytskyiValentyn Stadnytskyisubject
Light-Harvesting Protein Complexes02 engineering and technologyMolecular Dynamics Simulation010402 general chemistryPhotosynthesis01 natural sciencesChlorobiProtein environmentBacterial ProteinsGeneral Materials SciencePhotosynthesisPhysical and Theoretical ChemistryBacteriochlorophyll AFenna-Matthews-Olson complexElectronic propertiesStrongly coupledChemistryCircular DichroismBacteriochlorophyll AChromophore021001 nanoscience & nanotechnology0104 chemical sciencesEnergy TransferChemical physicsQuantum TheoryGasessense organsExperimental methods0210 nano-technologydescription
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...
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2020-02-04 | The Journal of Physical Chemistry Letters |