ArticleProceedings of the National Academy of Sciences of the United States of America2020
A TDDFT investigation of the Photosystem II reaction center: Insights into the precursors to charge separation.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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8 citing papers in PubMed, 13 citations in OpenAlex.
- Article
- Design and Exploration of Benzene Like Azobis Triazoles for Long-range Push-Pull Photo-Switching Attributes.Journal of fluorescence · 2025Article
- Article
- Environment-dependent chlorophyll-chlorophyll charge transfer states in Lhca4 pigment-protein complex.Frontiers in plant science · 2024Article
- Quasiparticle Self-ConsistentJournal of chemical theory and computation · 2022Article
- The origin of unidirectional charge separation in photosynthetic reaction centers: nonadiabatic quantum dynamics of exciton and charge in pigment-protein complexes.Chemical science · 2021Article
- How Can We Predict Accurate Electrochromic Shifts for Biochromophores? A Case Study on the Photosynthetic Reaction Center.Journal of chemical theory and computation · 2021Article
- Protein Matrix Control of Reaction Center Excitation in Photosystem II.Journal of the American Chemical Society · 2020Article
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Authors and funding
5 authors at 3 institutions in 1 country.
Funding
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Abstract
Photosystem II (PS II) captures solar energy and directs charge separation (CS) across the thylakoid membrane during photosynthesis. The highly oxidizing, charge-separated state generated within its reaction center (RC) drives water oxidation. Spectroscopic studies on PS II RCs are difficult to interpret due to large spectral congestion, necessitating modeling to elucidate key spectral features. Herein, we present results from time-dependent density functional theory (TDDFT) calculations on the largest PS II RC model reported to date. This model explicitly includes six RC chromophores and both the chlorin phytol chains and the amino acid residues <6 Å from the pigments' porphyrin ring centers. Comparing our wild-type model results with calculations on mutant D1-His-198-Ala and D2-His-197-Ala RCs, our simulated absorption-difference spectra reproduce experimentally observed shifts in known chlorophyll absorption bands, demonstrating the predictive capabilities of this model. We find that inclusion of both nearby residues and phytol chains is necessary to reproduce this behavior. Our calculations provide a unique opportunity to observe the molecular orbitals that contribute to the excited states that are precursors to CS. Strikingly, we observe two high oscillator strength, low-lying states, in which molecular orbitals are delocalized over Chl
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