ArticleChemical science2021
The origin of unidirectional charge separation in photosynthetic reaction centers: nonadiabatic quantum dynamics of exciton and charge in pigment-protein complexes.
Article in Chemical science, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 papers.
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20 citing papers in PubMed, 48 citations in OpenAlex.
- Excitonic Structure and Primary Charge Separation in Purple Bacterial and Heliobacterial Reaction Centers.Plants (Basel, Switzerland) · 2026Review
- Molecular basis for alternative charge separation pathways in type-II photosynthetic reaction centers.PNAS nexus · 2026Article
- Consistent and Generalizable Effective Model Hamiltonian Framework for Studying Nonadiabatic Dynamics in the Condensed Phase.Journal of chemical theory and computation · 2025Review
- Article
- Energetics of tryptophan residues in electron transfer and photoprotection of type-II photosynthetic reaction centers.PNAS nexus · 2025Article
- Unveiling the charge transport blockade in the D2 branch of the photosystem II reaction center.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
- Electron Transfer Mechanism from the Oxygen-Evolving Complex to the Electron-Acceptor Tyrosine during the SACS omega · 2025Article
- Superexchange Electron Transfer and Protein Matrix in the Charge-Separation Process of Photosynthetic Reaction Centers.The journal of physical chemistry letters · 2024Article
- All-Atom Photoinduced Charge Transfer Dynamics in Condensed Phase via Multistate Nonlinear-Response Instantaneous Marcus Theory.Journal of chemical theory and computation · 2024Article
- Article
- Reaction Center Excitation in Photosystem II: From Multiscale Modeling to Functional Principles.Accounts of chemical research · 2023Article
- Triplet states in the reaction center of Photosystem II.Chemical science · 2023Article
- Quantum mechanical analysis of excitation energy transfer couplings in photosystem II.Biophysical journal · 2023Article
- Electron-Transfer Route in the Early Oxidation States of the MnThe journal of physical chemistry. B · 2023Article
- Electron Transfer Route between Quinones in Type-II Reaction Centers.The journal of physical chemistry. B · 2022Article
- Quasiparticle Self-ConsistentJournal of chemical theory and computation · 2022Article
- Excimer evolution hampers symmetry-broken charge-separated states.Chemical science · 2022Article
- The initial charge separation step in oxygenic photosynthesis.Nature communications · 2022Article
- The Electronic Origin of Far-Red-Light-Driven Oxygenic Photosynthesis.Angewandte Chemie (International ed. in English) · 2022Article
- Energetic Basis and Design of Enzyme Function Demonstrated Using GFP, an Excited-State Enzyme.Journal of the American Chemical Society · 2022Article
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Authors and funding
3 authors at 1 institution in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Exciton charge separation in photosynthetic reaction centers from purple bacteria (PbRC) and photosystem II (PSII) occurs exclusively along one of the two pseudo-symmetric branches (active branch) of pigment-protein complexes. The microscopic origin of unidirectional charge separation in photosynthesis remains controversial. Here we elucidate the essential factors leading to unidirectional charge separation in PbRC and PSII, using nonadiabatic quantum dynamics calculations in conjunction with time-dependent density functional theory (TDDFT) with the quantum mechanics/molecular mechanics/polarizable continuum model (QM/MM/PCM) method. This approach accounts for energetics, electronic coupling, and vibronic coupling of the pigment excited states under electrostatic interactions and polarization of whole protein environments. The calculated time constants of charge separation along the active branches of PbRC and PSII are similar to those observed in time-resolved spectroscopic experiments. In PbRC, Tyr-M210 near the accessary bacteriochlorophyll reduces the energy of the intermediate state and drastically accelerates charge separation overcoming the electron-hole interaction. Remarkably, even though both the active and inactive branches in PSII can accept excitons from light-harvesting complexes, charge separation in the inactive branch is prevented by a weak electronic coupling due to symmetry-breaking of the chlorophyll configurations. The exciton in the inactive branch in PSII can be transferred to the active branch
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