{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T12:13:21Z","timestamp":1788437601432,"version":"build-2803163510"},"reference-count":140,"publisher":"American Chemical Society (ACS)","issue":"34","license":[{"start":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T00:00:00Z","timestamp":1787011200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100000165","name":"National Science Foundation","doi-asserted-by":"publisher","award":["CHE-2047667"],"award-info":[{"award-number":["CHE-2047667"]}],"id":[{"id":"10.13039\/100000165","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100006151","name":"Basic Energy Sciences","doi-asserted-by":"publisher","award":["DE-SC-0017937"],"award-info":[{"award-number":["DE-SC-0017937"]}],"id":[{"id":"10.13039\/100006151","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100008545","name":"Georgia State University","doi-asserted-by":"publisher","award":["NA"],"award-info":[{"award-number":["NA"]}],"id":[{"id":"10.13039\/100008545","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>Light-oxygen-voltage (LOV) domains are photoreceptors that mediate critical cellular responses to blue light in plants, fungi, and bacteria. In the LOV2 domain of phototropin 1 from Avena sativa (AsLOV2), the primary photophysical event following photoexcitation of the flavin mononucleotide (FMN) chromophore is intersystem crossing to the triplet state. This is followed by formation of other transient intermediates leading to an adduct that triggers protein conformational changes. It is possible to follow the formation and decay of those intermediates and conformational states using methods like time-resolved (TR) Fourier-transform infrared (FTIR) difference spectroscopy (DS). The interpretation of TR-FTIR DS can be aided by computational models that connect experimental signals with molecular modes that describe the chemistry of the system. In this work, a hybrid quantum mechanics\/molecular mechanics (QM\/MM) protocol is employed to calculate the triplet\u2013singlet (T\u2013S) TR-FTIR DS of FMN within AsLOV2 and for free FMN in water. For AsLOV2, snapshots from molecular dynamics (MD) simulations are selected to carry out QM\/MM vibrational frequency calculations. Only a few MD calculated structures need to be sampled for the protein to produce (T\u2013S) FTIR DS that are in good agreement with experiment. In comparison, considerably more sampling is required for flavin\u2013water geometries to simulate the (T\u2013S) FTIR DS of free FMN in solution due to the increased randomness of solvent interactions. The calculated spectra correctly capture the frequency shifts associated with the change in flavin\u2019s electronic structure in the triplet state for both the protein and for free FMN in solution relative to the singlet. Deviations from the experimental frequencies may be explained in part by mixing between the lowest (\u03c0,\u03c0*) triplet state of FMN and the second (n,\u03c0*) triplet state, in accordance with recent reports in the literature of such mixing in free and protein-bound FMN.<\/jats:p>","DOI":"10.1021\/acsomega.6c06386","type":"journal-article","created":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T17:02:19Z","timestamp":1787072539000},"page":"51851-51863","source":"Crossref","is-referenced-by-count":0,"title":["QM\/MM Calculated\nTriplet\u2013Singlet Infrared Difference\nSpectra of LOV2 Photoreceptor Domains and FMN in Solution"],"prefix":"10.1021","volume":"11","author":[{"given":"D. P. Ngan","family":"Le","sequence":"first","affiliation":[{"name":"Georgia State University , , , ,","place":["Atlanta, Georgia, United States, 30303"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9372-438X","authenticated-orcid":true,"given":"Gary","family":"Hastings","sequence":"additional","affiliation":[{"name":"Georgia State University , , , ,","place":["Atlanta, Georgia, United States, 30303"]},{"name":"Georgia State University , , , ,","place":["Atlanta, Georgia, United States, 30303"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6429-2853","authenticated-orcid":true,"given":"Samer","family":"Gozem","sequence":"additional","affiliation":[{"name":"Georgia State University , , , ,","place":["Atlanta, Georgia, United States, 30303"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,18]]},"reference":[{"issue":"17","key":"2026090307190976800_cit1","doi-asserted-by":"publisher","first-page":"6329","DOI":"10.1021\/jo0703092","article-title":"The diverse roles of flavin coenzymes\nnature\u2019s most versatile thespians","volume":"72","author":"Mansoorabadi","year":"2007","journal-title":"J.\nOrg. 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Biophys."},{"issue":"2","key":"2026090307190976800_cit4","doi-asserted-by":"publisher","first-page":"205","DOI":"10.1046\/j.1365-313X.2002.01415.x","article-title":"Phototropin LOV\ndomains exhibit distinct roles in regulating photoreceptor function","volume":"32","author":"Christie","year":"2002","journal-title":"Plant J."},{"issue":"1","key":"2026090307190976800_cit5","doi-asserted-by":"publisher","first-page":"2","DOI":"10.1021\/bi026978l","article-title":"The LOV domain family: photoresponsive\nsignaling modules coupled to diverse output domains","volume":"42","author":"Crosson","year":"2003","journal-title":"Biochemistry"},{"issue":"12","key":"2026090307190976800_cit6","doi-asserted-by":"publisher","first-page":"6969","DOI":"10.1073\/pnas.101137598","article-title":"Arabidopsis nph1 and\nnpl1: blue light receptors that mediate both phototropism and chloroplast\nrelocation","volume":"98","author":"Sakai","year":"2001","journal-title":"Proc. Natl. Acad. Sci. 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Lett."},{"issue":"5","key":"2026090307190976800_cit29","doi-asserted-by":"publisher","first-page":"1010","DOI":"10.1021\/acs.jpcb.7b00088","article-title":"Femtosecond to Millisecond Dynamics of Light\nInduced Allostery in the Avena sativa LOV Domain","volume":"121","author":"Gil","year":"2017","journal-title":"J. Phys. Chem. B"},{"issue":"5","key":"2026090307190976800_cit30","doi-asserted-by":"publisher","first-page":"1067","DOI":"10.1105\/tpc.010475","article-title":"Photoexcited structure of a plant\nphotoreceptor domain\nreveals a light-driven molecular switch","volume":"14","author":"Crosson","year":"2002","journal-title":"Plant\nCell"},{"issue":"22","key":"2026090307190976800_cit31","doi-asserted-by":"publisher","first-page":"12357","DOI":"10.1073\/pnas.221455298","article-title":"An optomechanical\ntransducer\nin the blue light receptor phototropin from Avena sativa","volume":"98","author":"Salomon","year":"2001","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"issue":"16","key":"2026090307190976800_cit32","doi-asserted-by":"publisher","first-page":"5916","DOI":"10.1039\/c3cp43881c","article-title":"Protonated\ntriplet-excited\nflavin resolved by step-scan FTIR spectroscopy: implications for photosensory\nLOV domains","volume":"15","author":"Tho\u0308ing","year":"2013","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"4","key":"2026090307190976800_cit33","doi-asserted-by":"publisher","first-page":"1462","DOI":"10.1016\/j.bpj.2008.11.016","article-title":"Time-resolved\nFourier transform infrared\nstudy on photoadduct formation and secondary structural changes within\nthe phototropin LOV domain","volume":"96","author":"Pfeifer","year":"2009","journal-title":"Biophys. 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Femtosecond time-resolved and dispersed infrared spectroscopy on\nproteins","volume":"6","author":"Groot","year":"2007","journal-title":"Photochem. Photobiol. Sci."},{"issue":"5","key":"2026090307190976800_cit41","doi-asserted-by":"publisher","first-page":"623","DOI":"10.1016\/j.sbi.2007.09.006","article-title":"Ultrafast spectroscopy\nof biological photoreceptors","volume":"17","author":"Kennis","year":"2007","journal-title":"Curr. Opin. Struct.\nBiol."},{"issue":"23","key":"2026090307190976800_cit42","doi-asserted-by":"publisher","first-page":"7183","DOI":"10.1021\/bi025861u","article-title":"Vibration\nspectroscopy reveals light-induced chromophore and protein structural\nchanges in the LOV2 domain of the plant blue-light receptor phototropin\n1","volume":"41","author":"Swartz","year":"2002","journal-title":"Biochemistry"},{"issue":"40","key":"2026090307190976800_cit43","doi-asserted-by":"publisher","first-page":"11840","DOI":"10.1021\/ja020834c","article-title":"Photoreaction of the cysteine S-H\ngroup in the LOV2 domain of Adiantum phytochrome3","volume":"124","author":"Iwata","year":"2002","journal-title":"J. Am. Chem. Soc."},{"issue":"1","key":"2026090307190976800_cit44","doi-asserted-by":"publisher","first-page":"466","DOI":"10.1016\/S0006-3495(03)74866-8","article-title":"Vibrational spectroscopy of an algal\nPhot-LOV1 domain probes the molecular changes associated with blue-light\nreception","volume":"84","author":"Ataka","year":"2003","journal-title":"Biophys. J."},{"issue":"27","key":"2026090307190976800_cit45","doi-asserted-by":"publisher","first-page":"8183","DOI":"10.1021\/bi0345135","article-title":"Light-induced structural\nchanges in the LOV2 domain\nof Adiantum phytochrome3 studied by low-temperature FTIR and UV-visible\nspectroscopy","volume":"42","author":"Iwata","year":"2003","journal-title":"Biochemistry"},{"issue":"26","key":"2026090307190976800_cit46","doi-asserted-by":"publisher","first-page":"8373","DOI":"10.1021\/bi0494727","article-title":"Role of Gln1029 in the photoactivation processes of\nthe LOV2 domain in adiantum phytochrome3","volume":"43","author":"Nozaki","year":"2004","journal-title":"Biochemistry"},{"issue":"6","key":"2026090307190976800_cit47","doi-asserted-by":"publisher","first-page":"575","DOI":"10.1039\/b400976b","article-title":"Functional\nvariations among LOV domains as revealed by FT-IR difference spectroscopy","volume":"3","author":"Bednarz","year":"2004","journal-title":"Photochem. Photobiol. Sci."},{"key":"2026090307190976800_cit48","doi-asserted-by":"publisher","first-page":"259","DOI":"10.1016\/j.molstruc.2004.10.111","article-title":"Water structural changes\nin the activation process of the LOV2 domain of Adiantum phytochrome3","volume":"735","author":"Nozaki","year":"2005","journal-title":"J. Mol. Struct."},{"issue":"4","key":"2026090307190976800_cit49","doi-asserted-by":"publisher","first-page":"1088","DOI":"10.1021\/ja0436897","article-title":"Reactive cysteine is\nprotonated in the triplet excited state of the LOV2 domain in Adiantum\nphytochrome3","volume":"127","author":"Sato","year":"2005","journal-title":"J. Am. Chem. Soc."},{"issue":"20","key":"2026090307190976800_cit50","doi-asserted-by":"publisher","first-page":"7427","DOI":"10.1021\/bi047281y","article-title":"Comparative investigation\nof the LOV1 and LOV2 domains in Adiantum phytochrome3","volume":"44","author":"Iwata","year":"2005","journal-title":"Biochemistry"},{"issue":"1\u20133","key":"2026090307190976800_cit51","doi-asserted-by":"publisher","first-page":"59","DOI":"10.1016\/j.cplett.2005.05.049","article-title":"Unique temperature\ndependence in the adduct formation between FMN and cysteine SH group\nin the LOV2 domain of Adiantum phytochrome3","volume":"410","author":"Nozaki","year":"2005","journal-title":"Chem. Phys. 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