ReviewPhotosynthesis research2023
Recent progress in atomistic modeling of light-harvesting complexes: a mini review.
Review in Photosynthesis research, 2023. 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.
- Quantum coherent dynamics in allophycocyanin trimer complex.Science advances · 2026Article
- TENSO: Software Package for Numerically Exact Open Quantum Dynamics Based on Efficient Tree Tensor Network Decomposition of the Hierarchical Equations of Motion.Journal of chemical theory and computation · 2026Article
- pH-Dependent Vibrational Dynamics Drives Excited-State Quenching in the Phycobiliprotein Complex PC645.Journal of the American Chemical Society · 2026Article
- Efficient Calculation of Electrostatic Energies for Large-Scale Nonadiabatic Molecular Dynamics in a Site Basis.Journal of chemical theory and computation · 2026Article
- Article
- Full microscopic simulations uncover persistent quantum effects in primary photosynthesis.Science advances · 2025Article
- Transitioning enzyme catalysis towards photocatalysis.Philosophical transactions. Series A, Mathematical, physical, and engineering sciences · 2025Review
- An Unexpected Water Channel in the Light-Harvesting Complex of a Diatom: Implications for the Switch between Light Harvesting and Photoprotection.ACS physical chemistry Au · 2025Article
- Tuning by Hydrogen Bonding in Photosynthesis.The journal of physical chemistry. B · 2024Article
- Combined Multireference-Multiscale Approach to the Description of Photosynthetic Reaction Centers.Journal of chemical theory and computation · 2024Article
- Condensed Matter Systems Exposed to Radiation: Multiscale Theory, Simulations, and Experiment.Chemical reviews · 2024Review
- Protein Effects on the Excitation Energies and Exciton Dynamics of the CP24 Antenna Complex.The journal of physical chemistry. B · 2024Article
- Excitation landscape of the CP43 photosynthetic antenna complex from multiscale simulations.Chemical science · 2024Article
- Supramolecular chirality in self-assembly of zinc protobacteriochlorophyll-d analogs possessing enantiomeric esterifying groups.Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology · 2024Article
- Enhancing solar spectrum utilization in photosynthesis: exploring exciton and site energy shifts as key mechanisms.Scientific reports · 2023Article
- Reaction Center Excitation in Photosystem II: From Multiscale Modeling to Functional Principles.Accounts of chemical research · 2023Article
- Quantum Entanglement and State-Transference in Fenna-Matthews-Olson Complexes: A Post-Experimental Simulation Analysis in the Computational Biology Domain.International journal of molecular sciences · 2023Article
- Machine Learning Exciton Hamiltonians in Light-Harvesting Complexes.Journal of chemical theory and computation · 2023Article
- Self-aggregation of zinc bacteriochlorophyll-d analogs with an acylhydrazone moiety as the 13-keto-carbonyl alternative.Photochemistry and photobiologyArticle
- Molecular Photosynthesis Research Facilitating Technology Development Towards Enhanced Indoor Farming.Physiologia plantarumReview
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2 authors.
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Abstract
In this mini review, we focus on recent advances in the atomistic modeling of biological light-harvesting (LH) complexes. Because of their size and sophisticated electronic structures, multiscale methods are required to investigate the dynamical and spectroscopic properties of such complexes. The excitation energies, in this context also known as site energies, excitonic couplings, and spectral densities are key quantities which usually need to be extracted to be able to determine the exciton dynamics and spectroscopic properties. The recently developed multiscale approach based on the numerically efficient density functional tight-binding framework followed by excited state calculations has been shown to be superior to the scheme based on pure classical molecular dynamics simulations. The enhanced approach, which improves the description of the internal vibrational dynamics of the pigment molecules, yields spectral densities in good agreement with the experimental counterparts for various bacterial and plant LH systems. Here, we provide a brief overview of those results and described the theoretical foundation of the multiscale protocol.
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