{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,22]],"date-time":"2026-10-22T21:54:05Z","timestamp":1792706045421,"version":"4.5.0"},"reference-count":68,"publisher":"American Chemical Society (ACS)","issue":"8","license":[{"start":{"date-parts":[[2026,8,11]],"date-time":"2026-08-11T00:00:00Z","timestamp":1786406400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,8,24]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>The photosynthetic supercomplex Photosystem I\u2013light harvesting complex I (PSI-LHCI) of plants is a molecular machine involved in energy conversion. Concentration of energy in the PSI reaction center is strikingly efficient, despite the unusual presence of low-energy, trapping states (red forms) spatially far from the reaction center. The main energy transfer processes occurring in PSI-LHCI are still unclear, as the size and complexity of the system prevent immediate interpretation of spectroscopic signals and challenges traditional modeling approaches. Here we present a multiscale quantum chemical model able to characterize the exciton structure of the full Chlorophyll aggregate in plant PSI-LHCI, including the red forms. The calculation of transfer rates between all pigments allows us to simulate population decay upon different initial conditions and to ultimately identify the most relevant, disorder-robust pathways at molecular resolution. The time scales associated with such pathways closely match the ones extracted from experiments, demonstrating the effectiveness of a quantum mechanical description. The inclusion of charge-transfer states in the red sites of the LHCI antennas allows us to characterize the role of red forms in the dynamics and quantify their effect on the overall efficiency.<\/jats:p>","DOI":"10.1021\/jacsau.6c00568","type":"journal-article","created":{"date-parts":[[2026,8,11]],"date-time":"2026-08-11T09:02:09Z","timestamp":1786438929000},"page":"4513-4523","source":"Crossref","is-referenced-by-count":1,"title":["Energy Transfer Pathways\nin Plant Photosystem I from\nFirst-Principles Modeling"],"prefix":"10.1021","volume":"6","author":[{"ORCID":"https:\/\/orcid.org\/0009-0005-5204-3680","authenticated-orcid":true,"given":"Elena","family":"Betti","sequence":"first","affiliation":[{"name":"Universita\u0300 di Pisa , , via G. Moruzzi 13 , ,","place":["Pisa, Italy, 56124"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0848-2908","authenticated-orcid":true,"given":"Lorenzo","family":"Cupellini","sequence":"additional","affiliation":[{"name":"Universita\u0300 di Pisa , , via G. Moruzzi 13 , ,","place":["Pisa, Italy, 56124"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,11]]},"reference":[{"key":"2026083023162698100_cit1","doi-asserted-by":"publisher","first-page":"17014","DOI":"10.1038\/nplants.2017.14","article-title":"Structure of the plant\nphotosystem I supercomplex at 2.6 \u00c5 resolution","volume":"3","author":"Mazor","year":"2017","journal-title":"Nat. Plants"},{"key":"2026083023162698100_cit2","doi-asserted-by":"publisher","first-page":"637","DOI":"10.1016\/j.str.2009.03.006","article-title":"Plant Photosystem I\nDesign in the Light of Evolution","volume":"17","author":"Amunts","year":"2009","journal-title":"Structure"},{"key":"2026083023162698100_cit3","doi-asserted-by":"publisher","first-page":"864","DOI":"10.1016\/j.bbabio.2010.09.009","article-title":"The structure and function\nof eukaryotic photosystem\nI","volume":"1807","author":"Busch","year":"2011","journal-title":"Biochim. Biophys. Acta, Bioenerg."},{"key":"2026083023162698100_cit4","doi-asserted-by":"publisher","first-page":"153","DOI":"10.1007\/s11120-013-9838-x","article-title":"Light-harvesting\nin photosystem I","volume":"116","author":"Croce","year":"2013","journal-title":"Photosynth. Res."},{"key":"2026083023162698100_cit5","doi-asserted-by":"publisher","first-page":"148038","DOI":"10.1016\/j.bbabio.2019.06.010","article-title":"Structural analysis\nand comparison of light-harvesting complexes I and II","volume":"1861","author":"Pan","year":"2020","journal-title":"Biochim. Biophys. Acta, Bioenerg."},{"key":"2026083023162698100_cit6","doi-asserted-by":"publisher","first-page":"10","DOI":"10.1016\/j.sbi.2020.02.005","article-title":"Structural variations of photosystem\nI-antenna supercomplex\nin response to adaptations to different light environments","volume":"63","author":"Suga","year":"2020","journal-title":"Curr. Opin. Struct. Biol."},{"key":"2026083023162698100_cit7","doi-asserted-by":"publisher","first-page":"46","DOI":"10.1016\/j.sbi.2016.04.004","article-title":"Structure\nand energy transfer pathways\nof the plant photosystem I-LHCI supercomplex","volume":"39","author":"Suga","year":"2016","journal-title":"Curr. Opin. Struct. Biol."},{"key":"2026083023162698100_cit8","doi-asserted-by":"publisher","first-page":"1191","DOI":"10.1038\/s41477-022-01253-4","article-title":"Algal photosystem I\ndimer and high-resolution model of PSI-plastocyanin complex","volume":"8","author":"Naschberger","year":"2022","journal-title":"Nat. Plants"},{"key":"2026083023162698100_cit9","doi-asserted-by":"publisher","first-page":"659","DOI":"10.1146\/annurev-biochem-092914-041942","article-title":"Structure and Energy Transfer in\nPhotosystems of Oxygenic Photosynthesis","volume":"84","author":"Nelson","year":"2015","journal-title":"Annu.\nRev. Biochem."},{"key":"2026083023162698100_cit10","doi-asserted-by":"publisher","first-page":"1709","DOI":"10.1166\/jnn.2009.SI01","article-title":"Plant Photosystem\nI \u2013 The Most Efficient Nano-Photochemical Machine","volume":"9","author":"Nelson","year":"2009","journal-title":"J. Nanosci. Nanotechnol."},{"key":"2026083023162698100_cit11","doi-asserted-by":"publisher","first-page":"17355","DOI":"10.1021\/bi9813227","article-title":"A Thermal Broadening\nStudy of the Antenna Chlorophylls in PSI-200, LHCI, and PSI Core","volume":"37","author":"Croce","year":"1998","journal-title":"Biochemistry"},{"key":"2026083023162698100_cit12","doi-asserted-by":"publisher","first-page":"L35","DOI":"10.1016\/j.bpj.2008.11.043","article-title":"The Origin of the Low-Energy Form of Photosystem I Light-Harvesting\nComplex Lhca4: Mixing of the Lowest Exciton with a Charge-Transfer\nState","volume":"96","author":"Romero","year":"2009","journal-title":"Biophys. J."},{"key":"2026083023162698100_cit13","doi-asserted-by":"publisher","first-page":"2418","DOI":"10.1529\/biophysj.107.106955","article-title":"The Low-Energy\nForms of Photosystem I Light-Harvesting Complexes: Spectroscopic Properties\nand Pigment-Pigment Interaction Characteristics","volume":"93","author":"Croce","year":"2007","journal-title":"Biophys. J."},{"key":"2026083023162698100_cit14","doi-asserted-by":"publisher","first-page":"2331","DOI":"10.1111\/nph.70562","article-title":"Structural determinants for red-shifted\nabsorption in higher-plants Photosystem I","volume":"248","author":"Capaldi","year":"2025","journal-title":"New\nPhytol."},{"key":"2026083023162698100_cit15","doi-asserted-by":"publisher","first-page":"711","DOI":"10.1016\/j.bbabio.2012.02.030","article-title":"From red to\nblue to far-red in Lhca4:\nHow does the protein modulate the spectral properties of the pigments?","volume":"1817","author":"Wientjes","year":"2012","journal-title":"Biochim. Biophys. Acta, Bioenerg."},{"key":"2026083023162698100_cit16","doi-asserted-by":"publisher","first-page":"19368","DOI":"10.1039\/C6CP02225A","article-title":"Mixing of\nexciton and charge-transfer\nstates in light-harvesting complex Lhca4","volume":"18","author":"Novoderezhkin","year":"2016","journal-title":"Phys.\nChem. Chem. Phys."},{"key":"2026083023162698100_cit17","doi-asserted-by":"publisher","first-page":"8345","DOI":"10.1021\/acs.jpclett.3c02091","article-title":"Origin of Low-Lying Red States in the Lhca4 Light-Harvesting\nComplex of Photosystem I","volume":"14","author":"Sla\u0301ma","year":"2023","journal-title":"J. Phys. Chem. Lett."},{"key":"2026083023162698100_cit18","doi-asserted-by":"publisher","first-page":"13516","DOI":"10.1073\/pnas.1105411108","article-title":"Conformational\nswitching explains the intrinsic multifunctionality of plant light-harvesting\ncomplexes","volume":"108","author":"Kru\u0308ger","year":"2011","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"2026083023162698100_cit19","doi-asserted-by":"publisher","first-page":"745","DOI":"10.1016\/j.bpj.2011.06.045","article-title":"The Role of the Individual\nLhcas in Photosystem I Excitation Energy Trapping","volume":"101","author":"Wientjes","year":"2011","journal-title":"Biophys. J."},{"key":"2026083023162698100_cit20","doi-asserted-by":"publisher","first-page":"779","DOI":"10.1016\/j.bbabio.2013.03.008","article-title":"Photochemical\ntrapping heterogeneity\nas a function of wavelength, in plant photosystem I (PSI\u2013LHCI)","volume":"1827","author":"Jennings","year":"2013","journal-title":"Biochim. Biophys. Acta, Bioenerg."},{"key":"2026083023162698100_cit21","doi-asserted-by":"publisher","first-page":"239","DOI":"10.1007\/s11120-017-0427-2","article-title":"Excitation\ntransfer and trapping kinetics in plant photosystem I probed by two-dimensional\nelectronic spectroscopy","volume":"135","author":"Akhtar","year":"2018","journal-title":"Photosynth. Res."},{"key":"2026083023162698100_cit22","doi-asserted-by":"publisher","first-page":"148274","DOI":"10.1016\/j.bbabio.2020.148274","article-title":"On the spectral\nproperties and excitation dynamics\nof long-wavelength chlorophylls in higher-plant photosystem I","volume":"1861","author":"Akhtar","year":"2020","journal-title":"Biochim. Biophys. Acta, Bioenerg."},{"key":"2026083023162698100_cit23","doi-asserted-by":"publisher","first-page":"9816","DOI":"10.1021\/acs.jpcb.7b07064","article-title":"Trapping Dynamics\nin Photosystem I-Light Harvesting Complex I of Higher Plants Is Governed\nby the Competition Between Excited State Diffusion from Low Energy\nStates and Photochemical Charge Separation","volume":"121","author":"Molotokaite","year":"2017","journal-title":"J. Phys. Chem. B"},{"key":"2026083023162698100_cit24","doi-asserted-by":"publisher","first-page":"221","DOI":"10.1007\/s11120-020-00717-y","article-title":"Ultrafast\nexcited-state dynamics\nin land plants Photosystem I core and whole supercomplex under oxidised\nelectron donor conditions","volume":"144","author":"Russo","year":"2020","journal-title":"Photosynth. Res."},{"key":"2026083023162698100_cit25","doi-asserted-by":"publisher","first-page":"3566","DOI":"10.1021\/acs.jpcb.1c01498","article-title":"Direct Evidence for Excitation Energy\nTransfer Limitations\nImposed by Low-Energy Chlorophylls in Photosystem I\u2013Light Harvesting\nComplex I of Land Plants","volume":"125","author":"Russo","year":"2021","journal-title":"J. Phys. Chem. 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Acta,\nBioenerg."},{"key":"2026083023162698100_cit31","doi-asserted-by":"publisher","first-page":"13517","DOI":"10.1021\/jp106323e","article-title":"Structure-Based\nIdentification of\nEnergy Sinks in Plant Light-Harvesting Complex II","volume":"114","author":"Mu\u0308h","year":"2010","journal-title":"J. Phys. Chem. B"},{"key":"2026083023162698100_cit32","doi-asserted-by":"publisher","first-page":"87","DOI":"10.1007\/s11120-011-9675-8","article-title":"Structure-based simulation of linear\noptical spectra of the CP43 core antenna of photosystem II","volume":"111","author":"Mu\u0308h","year":"2012","journal-title":"Photosynth. Res."},{"key":"2026083023162698100_cit33","doi-asserted-by":"publisher","first-page":"5188","DOI":"10.1021\/acs.jpcb.4c01494","article-title":"Insights into Energy Transfer in Light-Harvesting Complex\nII Through Machine-Learning Assisted Simulations","volume":"128","author":"Betti","year":"2024","journal-title":"J. Phys. Chem. B"},{"key":"2026083023162698100_cit34","doi-asserted-by":"publisher","first-page":"6398","DOI":"10.1021\/acs.jpclett.4c01040","article-title":"Probing the\nEffect of Mutations on\nLight Harvesting in CP29 by Transient Absorption and First-Principles\nSimulations","volume":"15","author":"Saraceno","year":"2024","journal-title":"J. Phys. Chem. Lett."},{"key":"2026083023162698100_cit35","doi-asserted-by":"publisher","first-page":"2921","DOI":"10.1021\/acs.accounts.3c00392","article-title":"Reaction Center\nExcitation in Photosystem II: From\nMultiscale Modeling to Functional Principles","volume":"56","author":"Sirohiwal","year":"2023","journal-title":"Acc. Chem. Res."},{"key":"2026083023162698100_cit36","doi-asserted-by":"publisher","first-page":"5201","DOI":"10.1021\/acs.jpcb.4c01637","article-title":"Protein Effects\non\nthe Excitation Energies and Exciton Dynamics of the CP24 Antenna Complex","volume":"128","author":"Sarngadharan","year":"2024","journal-title":"J. Phys. Chem. B"},{"key":"2026083023162698100_cit37","doi-asserted-by":"publisher","first-page":"2499","DOI":"10.1021\/acs.jpclett.3c03241","article-title":"Electric Field\nSusceptibility of Chlorophyll c Leads to Unexpected Excitation Dynamics\nin the Major Light-Harvesting Complex of Diatoms","volume":"15","author":"Maity","year":"2024","journal-title":"J. Phys. Chem. Lett."},{"key":"2026083023162698100_cit38","doi-asserted-by":"publisher","first-page":"3331","DOI":"10.1021\/ja9072222","article-title":"Structure-Based Calculations of Optical\nSpectra of\nPhotosystem I Suggest an Asymmetric Light-Harvesting Process","volume":"132","author":"Adolphs","year":"2010","journal-title":"J. Am. Chem. Soc."},{"key":"2026083023162698100_cit39","doi-asserted-by":"publisher","first-page":"9923","DOI":"10.1021\/jp070030p","article-title":"Assignment of the Qy Absorption Spectrum of Photosystem-I\nfrom Thermosynechococcus elongatus Based on CAM-B3LYP Calculations\nat the PW91-Optimized Protein Structure","volume":"111","author":"Yin","year":"2007","journal-title":"J.\nPhys. Chem. B"},{"key":"2026083023162698100_cit40","doi-asserted-by":"publisher","first-page":"140","DOI":"10.1016\/S0006-3495(03)74461-0","article-title":"Energy Transfer\nin Photosystem I of Cyanobacteria Synechococcus elongatus: Model Study\nwith Structure-Based Semi-Empirical Hamiltonian and Experimental Spectral\nDensity","volume":"85","author":"Yang","year":"2003","journal-title":"Biophys. J."},{"key":"2026083023162698100_cit41","doi-asserted-by":"publisher","first-page":"3117","DOI":"10.1039\/D2SC06160K","article-title":"Thermal site\nenergy fluctuations in photosystem I: new insights from MD\/QM\/MM calculations","volume":"14","author":"Reiter","year":"2023","journal-title":"Chem. Sci."},{"key":"2026083023162698100_cit42","doi-asserted-by":"publisher","first-page":"655","DOI":"10.1016\/j.bbabio.2018.06.016","article-title":"Dynamics of the mixed exciton and\ncharge-transfer states in light-harvesting complex Lhca4: Hierarchical\nequation approach","volume":"1859","author":"Novoderezhkin","year":"2018","journal-title":"Biochim. Biophys. Acta, Bioenerg."},{"key":"2026083023162698100_cit43","doi-asserted-by":"publisher","first-page":"1412750","DOI":"10.3389\/fpls.2024.1412750","article-title":"Environment-dependent\nchlorophyll\u2013chlorophyll charge transfer states in Lhca4 pigment\u2013protein\ncomplex","volume":"15","author":"Rankelyte\u0307","year":"2024","journal-title":"Front. Plant Sci."},{"key":"2026083023162698100_cit44","doi-asserted-by":"publisher","first-page":"59","DOI":"10.1007\/s11120-022-00979-8","article-title":"The location of the low-energy states\nin Lhca1 favors excitation\nenergy transfer to the core in the plant PSI-LHCI supercomplex","volume":"156","author":"Novoderezhkin","year":"2023","journal-title":"Photosynth. Res."},{"key":"2026083023162698100_cit45","doi-asserted-by":"publisher","first-page":"103099","DOI":"10.1016\/j.xcrp.2026.103099","article-title":"Quantum chemical modeling\nof energy\nflow and photoprotection in photosystem II","volume":"7","author":"Betti","year":"2026","journal-title":"Cell Rep. Phys. Sci."},{"key":"2026083023162698100_cit46","doi-asserted-by":"publisher","first-page":"989","DOI":"10.1126\/science.aab0214","article-title":"Structural basis\nfor energy transfer pathways in the plant PSI-LHCI supercomplex","volume":"348","author":"Qin","year":"2015","journal-title":"Science"},{"key":"2026083023162698100_cit47","doi-asserted-by":"publisher","first-page":"29","DOI":"10.1016\/S0005-2728(02)00304-3","article-title":"The Lhca antenna\ncomplexes of higher plants photosystem I","volume":"1556","author":"Croce","year":"2002","journal-title":"Biochim.\nBiophys. Acta, Bioenerg."},{"key":"2026083023162698100_cit48","doi-asserted-by":"publisher","first-page":"5851","DOI":"10.1529\/biophysj.108.140467","article-title":"Picosecond Fluorescence of Intact\nand Dissolved PSI-LHCI Crystals","volume":"95","author":"van Oort","year":"2008","journal-title":"Biophys. J."},{"key":"2026083023162698100_cit49","doi-asserted-by":"publisher","first-page":"73","DOI":"10.1111\/ppl.12959","article-title":"Modelling\nelectron transfer in photosystem\nI: limits and perspectives","volume":"166","author":"Santabarbara","year":"2019","journal-title":"Physiol. Plant."},{"key":"2026083023162698100_cit50","doi-asserted-by":"publisher","first-page":"14601","DOI":"10.1021\/jacs.1c05010","article-title":"Two-Dimensional\nElectronic Spectroscopy\nof a Minimal Photosystem I Complex Reveals the Rate of Primary Charge\nSeparation","volume":"143","author":"Akhtar","year":"2021","journal-title":"J. Am. Chem. Soc."},{"key":"2026083023162698100_cit51","doi-asserted-by":"publisher","first-page":"7941","DOI":"10.1021\/acs.jpcb.4c02508","article-title":"Bidirectional Energy\nFlow in the Photosystem II Supercomplex","volume":"128","author":"Leonardo","year":"2024","journal-title":"J.\nPhys. Chem. B"},{"key":"2026083023162698100_cit52","doi-asserted-by":"publisher","first-page":"9164","DOI":"10.1021\/ja403685a","article-title":"A Structure-Based\nModel of Energy\nTransfer Reveals the Principles of Light Harvesting in Photosystem\nII Supercomplexes","volume":"135","author":"Bennett","year":"2013","journal-title":"J. Am. Chem. Soc."},{"key":"2026083023162698100_cit53","doi-asserted-by":"publisher","first-page":"8763","DOI":"10.1038\/s41467-024-53138-z","article-title":"Design principles\nfor energy transfer in the Photosystem II supercomplex from kinetic\ntransition networks","volume":"15","author":"Yang","year":"2024","journal-title":"Nat. Commun."},{"key":"2026083023162698100_cit54","doi-asserted-by":"publisher","first-page":"6341","DOI":"10.1021\/bi992659r","article-title":"Fluorescence Decay\nand Spectral Evolution in Intact Photosystem I of Higher Plants","volume":"39","author":"Croce","year":"2000","journal-title":"Biochemistry"},{"key":"2026083023162698100_cit55","doi-asserted-by":"publisher","first-page":"120901","DOI":"10.1063\/5.0086275","article-title":"The atomistic modeling\nof light-harvesting complexes from the physical models to the computational\nprotocol","volume":"156","author":"Cignoni","year":"2022","journal-title":"J. Chem. Phys."},{"key":"2026083023162698100_cit56","doi-asserted-by":"publisher","first-page":"9361","DOI":"10.1021\/acs.chemrev.9b00135","article-title":"Quantum Chemical Modeling\nof the Photoinduced Activity of Multichromophoric Biosystems: Focus\nReview","volume":"119","author":"Segatta","year":"2019","journal-title":"Chem. Rev."},{"key":"2026083023162698100_cit57","doi-asserted-by":"publisher","first-page":"6406","DOI":"10.1021\/acs.jpcb.1c01479","article-title":"Semiclassical\nModified Redfield and Generalized Fo\u0308rster Theories of Exciton\nRelaxation\/Transfer in Light-Harvesting Complexes: The Quest for the\nPrinciple of Detailed Balance","volume":"125","author":"Renger","year":"2021","journal-title":"J. Phys. Chem.\nB"},{"key":"2026083023162698100_cit58","doi-asserted-by":"publisher","first-page":"311","DOI":"10.1016\/0005-2728(93)90159-D","article-title":"Energy transfer dynamics of an isolated light harvesting complex\nof Photosystem I from spinach: time-resolved fluorescence measurements\nat 295 and 77 K","volume":"1142","author":"Mukerji","year":"1993","journal-title":"Biochim. Biophys. Acta, Bioenerg."},{"key":"2026083023162698100_cit59","doi-asserted-by":"publisher","first-page":"16730","DOI":"10.1074\/jbc.M116.730101","article-title":"Light-harvesting Complexes\n(LHCs) Cluster Spontaneously in Membrane\nEnvironment Leading to Shortening of Their Excited State Lifetimes","volume":"291","author":"Natali","year":"2016","journal-title":"J. Biol. Chem."},{"key":"2026083023162698100_cit60","doi-asserted-by":"publisher","first-page":"3904","DOI":"10.1021\/ja412375j","article-title":"Long-Wavelength\nLimit of Photochemical Energy Conversion in Photosystem I","volume":"136","author":"Schlodder","year":"2014","journal-title":"J. Am. Chem. 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