{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T11:21:11Z","timestamp":1788434471587,"version":"build-2803163510"},"reference-count":90,"publisher":"American Chemical Society (ACS)","issue":"34","license":[{"start":{"date-parts":[[2026,8,20]],"date-time":"2026-08-20T00:00:00Z","timestamp":1787184000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["R00GM140174"],"award-info":[{"award-number":["R00GM140174"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100001395","name":"Wisconsin Alumni Research Foundation","doi-asserted-by":"publisher","award":["NA"],"award-info":[{"award-number":["NA"]}],"id":[{"id":"10.13039\/100001395","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100005769","name":"Wisconsin Space Grant Consortium","doi-asserted-by":"publisher","award":["ESI25 4-0"],"award-info":[{"award-number":["ESI25 4-0"]}],"id":[{"id":"10.13039\/100005769","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100006151","name":"Basic Energy Sciences","doi-asserted-by":"publisher","award":["DE-AC02-06CH11357"],"award-info":[{"award-number":["DE-AC02-06CH11357"]}],"id":[{"id":"10.13039\/100006151","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100006151","name":"Basic Energy Sciences","doi-asserted-by":"publisher","award":["DE-FG02-91ER20021"],"award-info":[{"award-number":["DE-FG02-91ER20021"]}],"id":[{"id":"10.13039\/100006151","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100012787","name":"Office of the Vice Chancellor for Research and Graduate Education, University of Wisconsin-Madison","doi-asserted-by":"publisher","award":["NA"],"award-info":[{"award-number":["NA"]}],"id":[{"id":"10.13039\/100012787","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/na","name":"Department of Biochemistry, University of Wisconsin-Madison","doi-asserted-by":"publisher","award":["NA"],"award-info":[{"award-number":["NA"]}],"id":[{"id":"10.13039\/na","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/na","name":"Homeworld Collective","doi-asserted-by":"publisher","award":["XIRW8-TRTLM-ETS4A-WM9BI"],"award-info":[{"award-number":["XIRW8-TRTLM-ETS4A-WM9BI"]}],"id":[{"id":"10.13039\/na","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,1]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Direct solar-to-chemical conversion offers a compelling route to clean, dispatchable energy. Photosystem I (PSI), an evolutionarily optimized light-driven oxidoreductase, can be repurposed for solar-fuel production by coupling its photochemistry to catalytic interfaces. However, the molecular determinants that govern productive electron transfer to abiotic catalysts remain poorly understood. Here, we present molecular structures of active PSI-Pt nanoparticle (PtNP) biohybrids that reveal how protein architecture controls catalyst access, binding geometry, and photocatalytic efficiency. Removal of stromal subunits exposes the electron transfer chain and enables PtNP binding proximal to the FX cluster, demonstrating that steric occlusion limits access to native acceptor regions in PSI. In contrast, in trimeric PSI, PtNPs bind at multiple sites per monomer, but only a subset are positioned within electron transfer distance of terminal cofactors, resulting in a heterogeneous population of productive and nonproductive configurations. Structural analyses and molecular dynamics simulations define the interface topology, electrostatics, and cofactor-to-nanoparticle distances that govern catalyst binding and electron transfer. These results establish that catalytic inefficiency arises not only from intrinsic electron transfer constraints but also from the distribution of binding geometries imposed by the protein scaffold. Together, these findings provide a molecular framework linking protein structure to biohybrid function and define design principles for engineering PSI-based solar fuel systems and protein-nanomaterial interfaces for light-driven catalysis.<\/jats:p>","DOI":"10.1021\/acsnano.6c07948","type":"journal-article","created":{"date-parts":[[2026,8,20]],"date-time":"2026-08-20T10:01:27Z","timestamp":1787220087000},"page":"23893-23906","source":"Crossref","is-referenced-by-count":0,"title":["Molecular Design\nPrinciples for Photosystem I-Based\nBiohybrid Solar Fuel Catalysts"],"prefix":"10.1021","volume":"20","author":[{"ORCID":"https:\/\/orcid.org\/0009-0003-0379-7318","authenticated-orcid":true,"given":"Maximino D.","family":"Emerson","sequence":"first","affiliation":[{"name":"University of Wisconsin-Madison , , , ,","place":["Madison, Wisconsin, United States, 53706"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0002-8727-4014","authenticated-orcid":true,"given":"Siva Naga Sai","family":"Damaraju","sequence":"additional","affiliation":[{"name":"Michigan State University , , , ,","place":["East Lansing, Michigan, United States, 48824"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Audrey H.","family":"Short","sequence":"additional","affiliation":[{"name":"Argonne National Laboratory , , , ,","place":["Lemont, Illinois, United States, 60439"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zachary B.","family":"Alvord","sequence":"additional","affiliation":[{"name":"Michigan State University , , , ,","place":["East Lansing, Michigan, United States, 48824"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zsolt A.","family":"Palmer","sequence":"additional","affiliation":[{"name":"Michigan State University , , , ,","place":["East Lansing, Michigan, United States, 48824"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Himanshu S.","family":"Mehra","sequence":"additional","affiliation":[{"name":"University of Wisconsin-Madison , , , ,","place":["Madison, Wisconsin, United States, 53706"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Christian M.","family":"Brininger","sequence":"additional","affiliation":[{"name":"University of Wisconsin-Madison , , , ,","place":["Madison, Wisconsin, United States, 53706"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3139-6469","authenticated-orcid":true,"given":"Josh V.","family":"Vermaas","sequence":"additional","affiliation":[{"name":"Michigan State University , , , ,","place":["East Lansing, Michigan, United States, 48824"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2095-5392","authenticated-orcid":true,"given":"Lisa M.","family":"Utschig","sequence":"additional","affiliation":[{"name":"Argonne National Laboratory , , , ,","place":["Lemont, Illinois, United States, 60439"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Christopher J.","family":"Gisriel","sequence":"additional","affiliation":[{"name":"University of Wisconsin-Madison , , , ,","place":["Madison, Wisconsin, United States, 53706"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,20]]},"reference":[{"key":"2026090306592133000_cit1","volume-title":"Molecular\nMechanisms of Photosynthesis","author":"Blankenship","year":"2021"},{"key":"2026090306592133000_cit2","doi-asserted-by":"publisher","first-page":"112154","DOI":"10.1016\/j.jphotobiol.2021.112154","article-title":"Primary\nCharge Separation within the Structurally Symmetric Tetrameric Chl2APAPBChl2B Chlorophyll Exciplex\nin Photosystem I","volume":"217","author":"Cherepanov","year":"2021","journal-title":"J. Photochem. Photobiol.,\nB"},{"key":"2026090306592133000_cit3","doi-asserted-by":"publisher","first-page":"1057","DOI":"10.1016\/j.bbabio.2009.04.010","article-title":"Protein\u2013Cofactor\nInteractions in Bioenergetic\nComplexes: The Role of the A1A and A1B Phylloquinones\nin Photosystem I","volume":"1787","author":"Srinivasan","year":"2009","journal-title":"Biochim. Biophys. Acta Bioenerg."},{"key":"2026090306592133000_cit4","doi-asserted-by":"publisher","first-page":"909","DOI":"10.1038\/35082000","article-title":"Three-Dimensional Structure\nof Cyanobacterial Photosystem\nI at 2.5 \u00c5 Resolution","volume":"411","author":"Jordan","year":"2001","journal-title":"Nature"},{"issue":"1","key":"2026090306592133000_cit5","doi-asserted-by":"publisher","first-page":"120","DOI":"10.1016\/0005-2728(78)90166-4","article-title":"Electron Acceptors\nAssociated with P-700 in Triton Solubilized Photosystem\nI Particles from Spinach Chloroplasts","volume":"503","author":"Sauer","year":"1978","journal-title":"Biochim.\nBiophys. Acta Bioenerg"},{"key":"2026090306592133000_cit6","doi-asserted-by":"publisher","first-page":"2941","DOI":"10.1073\/pnas.70.10.2941","article-title":"Oxidation-Reduction Potentials of\nBound Iron-Sulfur Proteins of Photosystem I","volume":"70","author":"Ke","year":"1973","journal-title":"Proc. Nat\u2019l. Acad. Sci. USA"},{"key":"2026090306592133000_cit7","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.cbpa.2014.11.019","article-title":"Light-Driven Hydrogen Production\nfrom Photosystem I-Catalyst Hybrids","volume":"25","author":"Utschig","year":"2015","journal-title":"Curr. Opin.\nChem. Biol."},{"key":"2026090306592133000_cit8","doi-asserted-by":"publisher","first-page":"1373","DOI":"10.1126\/science.230.4732.1373","article-title":"Platinized\nChloroplasts: A Novel Photocatalytic Material","volume":"230","author":"Greenbaum","year":"1985","journal-title":"Science"},{"key":"2026090306592133000_cit9","doi-asserted-by":"publisher","first-page":"73","DOI":"10.1038\/nnano.2009.315","article-title":"Self-Organized Photosynthetic\nNanoparticle\nfor Cell-Free Hydrogen Production","volume":"5","author":"Iwuchukwu","year":"2010","journal-title":"Nat. Nanotechnol."},{"key":"2026090306592133000_cit10","doi-asserted-by":"publisher","first-page":"11684","DOI":"10.1016\/j.ijhydene.2011.06.068","article-title":"Optimization of Photosynthetic\nHydrogen\nYield from Platinized Photosystem I Complexes Using Response Surface\nMethodology","volume":"36","author":"Iwuchukwu","year":"2011","journal-title":"Int. J. Hydrogen Energy"},{"key":"2026090306592133000_cit11","doi-asserted-by":"publisher","first-page":"630","DOI":"10.1562\/0031-8655(2001)0730630NPPPOH2.0.CO2","article-title":"Nanoscale\nPhotosynthesis: Photocatalytic Production of Hydrogen by Platinized\nPhotosystem I Reaction Centers","volume":"73","author":"Millsaps","year":"2001","journal-title":"Photochem. Photobiol."},{"key":"2026090306592133000_cit12","doi-asserted-by":"publisher","first-page":"4571","DOI":"10.1021\/j100327a001","article-title":"Interfacial\nPhotoreactions at the Photosynthetic Membrane Interface: An Upper\nLimit for the Number of Platinum Atoms Required to Form a Hydrogen-Evolving\nPlatinum Metal Catalyst","volume":"92","author":"Greenbaum","year":"1988","journal-title":"J. Phys. Chem."},{"key":"2026090306592133000_cit13","doi-asserted-by":"publisher","first-page":"770","DOI":"10.1021\/ef00045a034","article-title":"Photosynthetic\nWater Splitting: In Situ Photoprecipitation of Metallocatalysts for\nPhotoevolution of Hydrogen and Oxygen","volume":"8","author":"Lee","year":"1994","journal-title":"Energy\nFuels"},{"key":"2026090306592133000_cit14","doi-asserted-by":"publisher","first-page":"4170","DOI":"10.1021\/acsnano.4c08563","article-title":"Structural Characterization of the\nPlatinum Nanoparticle Hydrogen-Evolving Catalyst Assembled on Photosystem\nI by Light-Driven Chemistry","volume":"19","author":"Ponomarenko","year":"2025","journal-title":"ACS Nano"},{"key":"2026090306592133000_cit15","doi-asserted-by":"publisher","first-page":"5409","DOI":"10.1021\/jp044115r","article-title":"Imaging Nanometer\nMetallocatalysts Formed by Photosynthetic\nDeposition of Water-Soluble Transition-Metal Compounds","volume":"109","author":"Lee","year":"2005","journal-title":"J. Phys. Chem. B"},{"key":"2026090306592133000_cit16","doi-asserted-by":"publisher","first-page":"20988","DOI":"10.1073\/pnas.1114660108","article-title":"Solar Hydrogen-Producing Bionanodevice\nOutperforms Natural Photosynthesis","volume":"108","author":"Lubner","year":"2011","journal-title":"Proc. Nat\u2019l.\nAcad. Sci. USA"},{"key":"2026090306592133000_cit17","doi-asserted-by":"publisher","first-page":"155","DOI":"10.1007\/s11120-019-00685-y","article-title":"Generating Dihydrogen\nby Tethering an [FeFe]Hydrogenase\nvia a Molecular Wire to the A1A\/A1B Sites of\nPhotosystem I","volume":"143","author":"Gorka","year":"2020","journal-title":"Photosynth. Res."},{"key":"2026090306592133000_cit18","doi-asserted-by":"publisher","first-page":"404","DOI":"10.1021\/bi901704v","article-title":"Wiring Photosystem\nI for Direct Solar Hydrogen Production","volume":"49","author":"Lubner","year":"2010","journal-title":"Biochemistry"},{"key":"2026090306592133000_cit19","doi-asserted-by":"publisher","first-page":"2903","DOI":"10.1039\/C9EE03859K","article-title":"Rewiring\nPhotosynthesis: A Photosystem I-Hydrogenase Chimera That Makes H2 in Vivo","volume":"13","author":"Kanygin","year":"2020","journal-title":"Energy Environ. Sci."},{"key":"2026090306592133000_cit20","doi-asserted-by":"publisher","first-page":"9396","DOI":"10.1073\/pnas.1103659108","article-title":"Photosynthetic Electron Partitioning between [FeFe]-Hydrogenase and\nFerredoxin:NADP+-Oxidoreductase (FNR) Enzymes in Vitro","volume":"108","author":"Yacoby","year":"2011","journal-title":"Proc. Nat\u2019l. Acad. Sci. USA"},{"key":"2026090306592133000_cit21","doi-asserted-by":"publisher","first-page":"236","DOI":"10.1021\/jz101728v","article-title":"Photocatalytic Hydrogen Production\nfrom Noncovalent Biohybrid Photosystem I\/Pt Nanoparticle Complexes","volume":"2","author":"Utschig","year":"2011","journal-title":"J. Phys. Chem. Lett."},{"issue":"45","key":"2026090306592133000_cit22","doi-asserted-by":"publisher","first-page":"10106","DOI":"10.1039\/b909137h","article-title":"Maximizing\nH2 Production\nin Photosystem I\/Dithiol Molecular Wire\/Platinum Nanoparticle Bioconjugates","volume":"7","author":"Grimme","year":"2009","journal-title":"Dalton Trans."},{"key":"2026090306592133000_cit23","doi-asserted-by":"publisher","first-page":"1479","DOI":"10.1246\/cl.170576","article-title":"A Photochemical\nHydrogen Evolution System Combining Cyanobacterial Photosystem I and\nPlatinum Nanoparticle-Terminated Molecular Wires","volume":"46","author":"Miyachi","year":"2017","journal-title":"Chem. Lett."},{"key":"2026090306592133000_cit24","doi-asserted-by":"publisher","first-page":"2295","DOI":"10.1021\/bi500104r","article-title":"Light-Mediated Hydrogen\nGeneration in Photosystem I:\nAttachment of a Naphthoquinone\u2013Molecular Wire\u2013Pt Nanoparticle\nto the A1A and A1B Sites","volume":"53","author":"Gorka","year":"2014","journal-title":"Biochemistry"},{"key":"2026090306592133000_cit25","doi-asserted-by":"publisher","first-page":"165","DOI":"10.1007\/s11120-019-00679-w","article-title":"Designing a Modified\nClostridial 2[4Fe\u20134S] Ferredoxin\nas a Redox Coupler to Directly Link Photosystem I with a Pt Nanoparticle","volume":"143","author":"Walters","year":"2020","journal-title":"Photosynth. Res."},{"key":"2026090306592133000_cit26","doi-asserted-by":"publisher","first-page":"1815","DOI":"10.1021\/nl0493388","article-title":"Enhanced Photocatalytic\nHydrogen Evolution by Covalent Attachment of Plastocyanin to Photosystem\nI","volume":"4","author":"Evans","year":"2004","journal-title":"Nano Lett."},{"key":"2026090306592133000_cit27","doi-asserted-by":"publisher","first-page":"6308","DOI":"10.1021\/ja800923y","article-title":"Photosystem I\/Molecular\nWire\/Metal Nanoparticle Bioconjugates for the Photocatalytic Production\nof H2","volume":"130","author":"Grimme","year":"2008","journal-title":"J. Am. Chem. Soc."},{"key":"2026090306592133000_cit28","doi-asserted-by":"publisher","first-page":"325","DOI":"10.1016\/j.jphotobiol.2015.08.015","article-title":"Electron Transfer from the A1A and A1B Sites to a Tethered Pt Nanoparticle Requires\nthe FeS Clusters for Suppression of the Recombination Channel","volume":"152","author":"Gorka","year":"2015","journal-title":"J. Photochem. Photobiol., B"},{"key":"2026090306592133000_cit29","doi-asserted-by":"publisher","first-page":"13246","DOI":"10.1021\/ja405277g","article-title":"Protein Delivery\nof a Ni Catalyst\nto Photosystem I for Light-Driven Hydrogen Production","volume":"135","author":"Silver","year":"2013","journal-title":"J. Am. Chem. Soc."},{"key":"2026090306592133000_cit30","doi-asserted-by":"publisher","first-page":"16334","DOI":"10.1021\/ja206012r","article-title":"Nature-Driven Photochemistry\nfor Catalytic Solar Hydrogen Production: A Photosystem I\u2013Transition\nMetal Catalyst Hybrid","volume":"133","author":"Utschig","year":"2011","journal-title":"J. Am. Chem. Soc."},{"key":"2026090306592133000_cit31","doi-asserted-by":"publisher","first-page":"8504","DOI":"10.1039\/C8SC02841A","article-title":"Z-Scheme\nSolar Water Splitting via Self-Assembly of Photosystem I-Catalyst\nHybrids in Thylakoid Membranes","volume":"9","author":"Utschig","year":"2018","journal-title":"Chem. Sci."},{"key":"2026090306592133000_cit32","doi-asserted-by":"publisher","first-page":"148974","DOI":"10.1016\/j.bbabio.2023.148974","article-title":"Solar Water Splitting Pt-Nanoparticle Photosystem I\nThylakoid Systems: Catalyst Identification, Location and Oligomeric\nStructure","volume":"1864","author":"Utschig","year":"2023","journal-title":"Biochim. Biophys. Acta Bioenerg."},{"key":"2026090306592133000_cit33","doi-asserted-by":"publisher","first-page":"9519","DOI":"10.1038\/s41467-024-53476-y","article-title":"Structure of a Biohybrid\nPhotosystem\nI-Platinum Nanoparticle Solar Fuel Catalyst","volume":"15","author":"Gisriel","year":"2024","journal-title":"Nat. Commun."},{"key":"2026090306592133000_cit34","doi-asserted-by":"publisher","first-page":"23353","DOI":"10.1016\/S0021-9258(19)49470-2","article-title":"Isolation\nand Structural Characterization of Monomeric and Trimeric Photosystem\nI Complexes (P700\u2022FA\/FB and P700\u2022FX) from the Cyanobacterium Synechocystis PCC\n6803","volume":"268","author":"Kruip","year":"1993","journal-title":"J. Biol. Chem."},{"key":"2026090306592133000_cit35","doi-asserted-by":"publisher","first-page":"301","DOI":"10.1016\/S0006-3495(97)78669-7","article-title":"Near-IR\nAbsorbance Changes and Electrogenic Reactions in the Microsecond-to-Second\nTime Domain in Photosystem I","volume":"72","author":"Vassiliev","year":"1997","journal-title":"Biophys. J."},{"key":"2026090306592133000_cit36","doi-asserted-by":"publisher","first-page":"6545","DOI":"10.1021\/bi00480a001","article-title":"Characterization\nof a Photosystem I Core Containing P700 and Intermediate Electron\nAcceptor A1","volume":"29","author":"Warren","year":"1990","journal-title":"Biochemistry"},{"key":"2026090306592133000_cit37","unstructured":"DeLano, W. L.\n          \n          The PyMOL Molecular\nGraphics System; Schro\u0308dinger\nLLC, 2014. Version 1.8. 10.1038\/h.2014.17http:\/\/www.pymol.org (accessed 2025-4-20)."},{"key":"2026090306592133000_cit38","doi-asserted-by":"publisher","first-page":"112","DOI":"10.1002\/pro.3280","article-title":"Improvements\nto\nthe APBS Biomolecular Solvation Software Suite","volume":"27","author":"Jurrus","year":"2018","journal-title":"Protein Sci."},{"key":"2026090306592133000_cit39","doi-asserted-by":"publisher","first-page":"951","DOI":"10.1038\/s42003-022-03926-4","article-title":"Structure of Cyanobacterial Photosystem\nI Complexed with Ferredoxin at 1.97 \u00c5 Resolution","volume":"5","author":"Li","year":"2022","journal-title":"Commun. Biol."},{"key":"2026090306592133000_cit40","doi-asserted-by":"publisher","first-page":"218","DOI":"10.1038\/s41477-018-0130-0","article-title":"X-Ray Structure of\nan Asymmetrical Trimeric Ferredoxin\u2013Photosystem\nI Complex","volume":"4","author":"Kubota-Kawai","year":"2018","journal-title":"Nat. Plants"},{"key":"2026090306592133000_cit41","doi-asserted-by":"publisher","first-page":"101408","DOI":"10.1016\/j.jbc.2021.101408","article-title":"Structure of a Photosystem\nI-Ferredoxin\nComplex from a Marine Cyanobacterium Provides Insights into Far-Red\nLight Photoacclimation","volume":"298","author":"Gisriel","year":"2022","journal-title":"J. Biol. Chem."},{"issue":"6","key":"2026090306592133000_cit42","doi-asserted-by":"publisher","first-page":"167","DOI":"10.1038\/s41477-020-0593-7","article-title":"Structural\nBasis for Energy and Electron\nTransfer of the Photosystem I\u2013IsiA\u2013Flavodoxin Supercomplex","volume":"6","author":"Cao","year":"2020","journal-title":"Nat. Plants"},{"key":"2026090306592133000_cit43","doi-asserted-by":"publisher","first-page":"1300","DOI":"10.1038\/s41477-020-00779-9","article-title":"The Structure of a Triple Complex of Plant Photosystem\nI with Ferredoxin and Plastocyanin","volume":"6","author":"Caspy","year":"2020","journal-title":"Nat. Plants"},{"key":"2026090306592133000_cit44","doi-asserted-by":"publisher","first-page":"4393","DOI":"10.1021\/jp0572535","article-title":"Thermodynamics\nof Hydrogen Bonding in Hydrophilic and Hydrophobic Media","volume":"110","author":"van der Spoel","year":"2006","journal-title":"J. Phys. Chem. B"},{"key":"2026090306592133000_cit45","doi-asserted-by":"publisher","first-page":"1760","DOI":"10.1016\/S0006-3495(02)73942-8","article-title":"Crystallization\nand Electron Paramagnetic Resonance Characterization of the Complex\nof Photosystem I with Its Natural Electron Acceptor Ferredoxin","volume":"83","author":"Fromme","year":"2002","journal-title":"Biophys. J."},{"key":"2026090306592133000_cit46","doi-asserted-by":"publisher","first-page":"1021","DOI":"10.1126\/science.aan5611","article-title":"Structure of a Symmetric\nPhotosynthetic Reaction Center\u2013Photosystem","volume":"357","author":"Gisriel","year":"2017","journal-title":"Science"},{"key":"2026090306592133000_cit47","doi-asserted-by":"publisher","first-page":"2358","DOI":"10.1021\/acs.biochem.5b01320","article-title":"Thermodynamics of\nthe Electron Acceptors in Heliobacterium Modesticaldum: An Exemplar of an Early Homodimeric\nType I Photosynthetic Reaction Center","volume":"55","author":"Ferlez","year":"2016","journal-title":"Biochemistry"},{"key":"2026090306592133000_cit48","doi-asserted-by":"publisher","first-page":"4687","DOI":"10.1128\/JB.00299-08","article-title":"The Genome of Heliobacterium Modesticaldum, a Phototrophic Representative\nof the Firmicutes Containing the Simplest Photosynthetic Apparatus","volume":"190","author":"Sattley","year":"2008","journal-title":"J. Bacteriol."},{"key":"2026090306592133000_cit49","doi-asserted-by":"publisher","first-page":"11","DOI":"10.1007\/s11120-018-0503-2","article-title":"Evolution of Photosynthetic Reaction\nCenters: Insights from the Structure of the Heliobacterial Reaction\nCenter","volume":"138","author":"Orf","year":"2018","journal-title":"Photosynth. Res."},{"key":"2026090306592133000_cit50","doi-asserted-by":"publisher","first-page":"285","DOI":"10.1007\/s11120-012-9723-z","article-title":"The FX Iron-Sulfur Cluster\nServes as the\nTerminal Bound Electron Acceptor in Heliobacterial Reaction Centers","volume":"111","author":"Romberger","year":"2012","journal-title":"Photosynth. Res."},{"key":"2026090306592133000_cit51","doi-asserted-by":"publisher","first-page":"796","DOI":"10.1038\/355796a0","article-title":"Nature\nof Biological Electron Transfer","volume":"355","author":"Moser","year":"1992","journal-title":"Nature"},{"key":"2026090306592133000_cit52","doi-asserted-by":"publisher","first-page":"3031","DOI":"10.1038\/s41467-026-70944-9","article-title":"Cryo-EM Structure of Chlamydomonas Reinhardtii Photosystem I Complexed with Cytochrome c6","volume":"17","author":"Ogawa","year":"2026","journal-title":"Nat. Commun."},{"key":"2026090306592133000_cit53","doi-asserted-by":"publisher","first-page":"2371","DOI":"10.1042\/BCJ20210267","article-title":"Structure of Plant Photosystem I-Plastocyanin\nComplex Reveals Strong Hydrophobic Interactions","volume":"478","author":"Caspy","year":"2021","journal-title":"Biochem. J."},{"key":"2026090306592133000_cit54","doi-asserted-by":"publisher","first-page":"8188","DOI":"10.3390\/ijms25158188","article-title":"Light-Induced\nCharge Separation in Photosystem I from Different Biological Species\nCharacterized by Multifrequency Electron Paramagnetic Resonance Spectroscopy","volume":"25","author":"Bindra","year":"2024","journal-title":"Int. J. Mol. Sci."},{"key":"2026090306592133000_cit55","doi-asserted-by":"publisher","first-page":"2435","DOI":"10.1039\/c1ee01126j","article-title":"Photocurrent\nGeneration by Photosystem 1 Integrated\nin Crosslinked Redox Hydrogels","volume":"4","author":"Badura","year":"2011","journal-title":"Energy Environ.\nSci."},{"key":"2026090306592133000_cit56","doi-asserted-by":"publisher","first-page":"11029","DOI":"10.1002\/chem.201402585","article-title":"Engineered Electron-Transfer Chain\nin Photosystem 1 Based Photocathodes Outperforms Electron-Transfer\nRates in Natural Photosynthesis","volume":"20","author":"Kothe","year":"2014","journal-title":"Chem\u2500Eur.\nJ."},{"key":"2026090306592133000_cit57","doi-asserted-by":"publisher","first-page":"742","DOI":"10.1038\/ncomms1741","article-title":"Integrated Photosystem II-Based Photo-Bioelectrochemical\nCells","volume":"3","author":"Yehezkeli","year":"2012","journal-title":"Nat. Commun."},{"key":"2026090306592133000_cit58","doi-asserted-by":"publisher","first-page":"7952","DOI":"10.1021\/la301019t","article-title":"Photoreduction of\nCatalytic Platinum Particles Using Immobilized Multilayers of Photosystem\nI","volume":"28","author":"LeBlanc","year":"2012","journal-title":"Langmuir"},{"key":"2026090306592133000_cit59","doi-asserted-by":"publisher","first-page":"1553","DOI":"10.1016\/j.bbabio.2013.12.013","article-title":"Growing Green Electricity: Progress and Strategies\nfor Use of Photosystem I for Sustainable Photovoltaic Energy Conversion","volume":"1837","author":"Nguyen","year":"2014","journal-title":"Biochim. Biophys. Acta Bioenerg."},{"key":"2026090306592133000_cit60","doi-asserted-by":"publisher","first-page":"15667","DOI":"10.1039\/C4CP00935E","article-title":"Advanced Unidirectional\nPhotocurrent Generation via Cytochrome c as Reaction\nPartner for Directed Assembly of Photosystem I","volume":"16","author":"Stieger","year":"2014","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026090306592133000_cit61","doi-asserted-by":"publisher","first-page":"648","DOI":"10.1111\/j.1749-6632.1960.tb39098.x","article-title":"Cultivation of Microorganisms\nin Heavy Water","volume":"84","author":"Crespi","year":"1960","journal-title":"Ann. N.Y. Acad. Sci."},{"key":"2026090306592133000_cit62","doi-asserted-by":"publisher","first-page":"5397","DOI":"10.1021\/jp0037798","article-title":"Synthesis of Thiolate-Stabilized\nPlatinum Nanoparticles\nin Protolytic Solvents as Isolable Colloids","volume":"105","author":"Chen","year":"2001","journal-title":"J. Phys. Chem. B"},{"key":"2026090306592133000_cit63","doi-asserted-by":"publisher","first-page":"290","DOI":"10.1038\/nmeth.4169","article-title":"Algorithms\nfor Rapid Unsupervised Cryo-EM Structure Determination","volume":"14","author":"Punjani","year":"2017","journal-title":"Nat. Methods"},{"key":"2026090306592133000_cit64","doi-asserted-by":"publisher","first-page":"216","DOI":"10.1016\/j.jsb.2015.08.008","article-title":"CTFFIND4:\nFast and Accurate Defocus Estimation from\nElectron Micrographs","volume":"192","author":"Rohou","year":"2015","journal-title":"J. Struct. Bio."},{"key":"2026090306592133000_cit65","doi-asserted-by":"publisher","first-page":"853","DOI":"10.1038\/nmeth.2115","article-title":"Prevention of Overfitting\nin Cryo-EM Structure Determination","volume":"9","author":"Scheres","year":"2012","journal-title":"Nat. Methods"},{"key":"2026090306592133000_cit66","doi-asserted-by":"publisher","first-page":"W216","DOI":"10.1093\/nar\/gkab225","article-title":"Expasy, the Swiss Bioinformatics\nResource Portal, as Designed by Its Users","volume":"49","author":"Duvaud","year":"2021","journal-title":"Nucleic\nAcids Res."},{"key":"2026090306592133000_cit67","doi-asserted-by":"publisher","first-page":"1605","DOI":"10.1002\/jcc.20084","article-title":"UCSF Chimera--a\nVisualization System\nfor Exploratory Research and Analysis","volume":"25","author":"Pettersen","year":"2004","journal-title":"J. Compute.\nChem."},{"key":"2026090306592133000_cit68","doi-asserted-by":"publisher","first-page":"486","DOI":"10.1107\/S0907444910007493","article-title":"Features and Development\nof Coot","volume":"66","author":"Emsley","year":"2010","journal-title":"Acta Crystallogr. D Struct. Biol."},{"key":"2026090306592133000_cit69","doi-asserted-by":"publisher","first-page":"213","DOI":"10.1107\/S0907444909052925","article-title":"PHENIX: A Comprehensive Python-Based\nSystem for Macromolecular Structure Solution","volume":"66","author":"Adams","year":"2010","journal-title":"Acta Crystallogr. D Struct. Biol."},{"key":"2026090306592133000_cit70","doi-asserted-by":"publisher","first-page":"531","DOI":"10.1107\/S2059798318006551","article-title":"Real-Space Refinement\nin PHENIX for\nCryo-EM and Crystallography","volume":"74","author":"Afonine","year":"2018","journal-title":"Acta Crystallogr.\nD Struct. Biol."},{"key":"2026090306592133000_cit71","doi-asserted-by":"publisher","first-page":"044130","DOI":"10.1063\/5.0014475","article-title":"Scalable Molecular\nDynamics on CPU and GPU Architectures with NAMD","volume":"153","author":"Phillips","year":"2020","journal-title":"J. Chem. Phys."},{"key":"2026090306592133000_cit72","doi-asserted-by":"publisher","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","article-title":"VMD: Visual\nMolecular Dynamics","volume":"14","author":"Humphrey","year":"1996","journal-title":"J. Mol. Graph."},{"key":"2026090306592133000_cit73","doi-asserted-by":"publisher","first-page":"W665","DOI":"10.1093\/nar\/gkh381","article-title":"PDB2PQR:\nAn Automated\nPipeline for the Setup of Poisson\u2013Boltzmann Electrostatics\nCalculations","volume":"32","author":"Dolinsky","year":"2004","journal-title":"Nucleic Acids Res."},{"issue":"Web Server","key":"2026090306592133000_cit74","doi-asserted-by":"publisher","first-page":"W522","DOI":"10.1093\/nar\/gkm276","article-title":"PDB2PQR: Expanding and Upgrading\nAutomated Preparation of Biomolecular Structures for Molecular Simulations","volume":"35","author":"Dolinsky","year":"2007","journal-title":"Nucleic Acids Res."},{"key":"2026090306592133000_cit75","doi-asserted-by":"publisher","first-page":"12","DOI":"10.1002\/pro.2772","article-title":"Protein Dynamics and the All-Ferrous [Fe4S4] Cluster in the Nitrogenase Iron Protein","volume":"25","author":"Tan","year":"2016","journal-title":"Protein Sci."},{"key":"2026090306592133000_cit76","doi-asserted-by":"publisher","first-page":"30","DOI":"10.1016\/j.jmgm.2015.03.001","article-title":"Revised\nForce-Field Parameters for\nChlorophyll-a, Pheophytin-a and\nPlastoquinone-9","volume":"58","author":"Guerra","year":"2015","journal-title":"J. Mol. Graph. Model."},{"key":"2026090306592133000_cit77","doi-asserted-by":"publisher","first-page":"031919","DOI":"10.1103\/PhysRevE.65.031919","article-title":"Excitons in\na Photosynthetic Light-Harvesting System: A Combined Molecular Dynamics,\nQuantum Chemistry, and Polaron Model Study","volume":"65","author":"Damjanovic\u0301","year":"2002","journal-title":"Phys. Rev. E:Stat., Nonlinear, Soft Matter Phys."},{"key":"2026090306592133000_cit78","doi-asserted-by":"publisher","first-page":"479","DOI":"10.1021\/acs.jctc.1c00996","article-title":"CHARMM-GUI Nanomaterial\nModeler for Modeling and Simulation of Nanomaterial Systems","volume":"18","author":"Choi","year":"2022","journal-title":"J. Chem. Theory Comput."},{"key":"2026090306592133000_cit79","doi-asserted-by":"publisher","first-page":"671","DOI":"10.1002\/jcc.21367","article-title":"General Force\nField: A Force Field for Drug-like Molecules Compatible with the CHARMM\nAll-Atom Additive Biological Force Fields","volume":"31","author":"Vanommeslaeghe","year":"2010","journal-title":"J.\nComput. Chem."},{"key":"2026090306592133000_cit80","doi-asserted-by":"publisher","first-page":"1859","DOI":"10.1002\/jcc.20945","article-title":"CHARMM-GUI: A Web-Based Graphical\nUser Interface for CHARMM","volume":"29","author":"Jo","year":"2008","journal-title":"J. Comput. Chem."},{"key":"2026090306592133000_cit81","doi-asserted-by":"publisher","first-page":"71","DOI":"10.1038\/nmeth.4067","article-title":"CHARMM36m:\nAn Improved Force Field for Folded and Intrinsically Disordered Proteins","volume":"14","author":"Huang","year":"2017","journal-title":"Nat. Methods"},{"key":"2026090306592133000_cit82","doi-asserted-by":"publisher","first-page":"7830","DOI":"10.1021\/jp101759q","article-title":"Update\nof the CHARMM All-Atom Additive\nForce Field for Lipids: Validation on Six Lipid Types","volume":"114","author":"Klauda","year":"2010","journal-title":"J. Phys. Chem. B"},{"key":"2026090306592133000_cit83","doi-asserted-by":"publisher","first-page":"63","DOI":"10.1007\/978-1-59745-177-2_4","article-title":"Comparison\nof Protein Force Fields for Molecular Dynamics Simulations","volume-title":"Molecular Modeling of Proteins","author":"Guvench","year":"2008"},{"key":"2026090306592133000_cit84","doi-asserted-by":"publisher","first-page":"926","DOI":"10.1063\/1.445869","article-title":"Comparison\nof Simple Potential Functions for Simulating Liquid Water","volume":"79","author":"Jorgensen","year":"1983","journal-title":"J. Chem. Phys."},{"key":"2026090306592133000_cit85","doi-asserted-by":"publisher","first-page":"8577","DOI":"10.1063\/1.470117","article-title":"A Smooth Particle\nMesh Ewald Method","volume":"103","author":"Essmann","year":"1995","journal-title":"J. Chem. Phys."},{"key":"2026090306592133000_cit86","doi-asserted-by":"publisher","first-page":"255","DOI":"10.1088\/0034-4885\/29\/1\/306","article-title":"The Fluctuation-Dissipation\nTheorem","volume":"29","author":"Kubo","year":"1966","journal-title":"Rep. Prog. Phys."},{"key":"2026090306592133000_cit87","doi-asserted-by":"publisher","first-page":"4613","DOI":"10.1063\/1.470648","article-title":"Constant Pressure\nMolecular Dynamics Simulation: The Langevin Piston Method","volume":"103","author":"Feller","year":"1995","journal-title":"J. Chem. Phys."},{"key":"2026090306592133000_cit88","doi-asserted-by":"publisher","first-page":"952","DOI":"10.1002\/jcc.540130805","article-title":"Settle: An Analytical\nVersion of the SHAKE and RATTLE\nAlgorithm for Rigid Water Models","volume":"13","author":"Miyamoto","year":"1992","journal-title":"J. Comput.\nChem."},{"key":"2026090306592133000_cit89","doi-asserted-by":"publisher","first-page":"357","DOI":"10.1038\/s41586-020-2649-2","article-title":"Array Programming\nwith NumPy","volume":"585","author":"Harris","year":"2020","journal-title":"Nature"},{"key":"2026090306592133000_cit90","doi-asserted-by":"publisher","first-page":"90","DOI":"10.1109\/MCSE.2007.55","article-title":"Matplotlib:\nA 2D Graphics Environment","volume":"9","author":"Hunter","year":"2007","journal-title":"Comput. Sci. Eng."}],"container-title":["ACS Nano"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acsnano.6c07948","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/ancac3\/article-pdf\/20\/34\/23893\/66889679\/acsnano.6c07948.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/ancac3\/article-pdf\/20\/34\/23893\/66889679\/acsnano.6c07948.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T10:59:33Z","timestamp":1788433173000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/ancac3\/article\/20\/34\/23893\/5277377\/Molecular-Design-Principles-for-Photosystem-I"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,8,20]]},"references-count":90,"journal-issue":{"issue":"34","published-online":{"date-parts":[[2026,8,20]]},"published-print":{"date-parts":[[2026,9,1]]}},"URL":"https:\/\/doi.org\/10.1021\/acsnano.6c07948","relation":{},"ISSN":["1936-0851","1936-086X"],"issn-type":[{"value":"1936-0851","type":"print"},{"value":"1936-086X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,8,20]]}}}