{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,23]],"date-time":"2026-10-23T20:47:43Z","timestamp":1792788463831,"version":"4.5.0"},"reference-count":66,"publisher":"Public Library of Science (PLoS)","issue":"1","license":[{"start":{"date-parts":[[2025,1,21]],"date-time":"2025-01-21T00:00:00Z","timestamp":1737417600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100006407","name":"Natural Science Foundation of Henan","doi-asserted-by":"crossref","award":["242300421359"],"award-info":[{"award-number":["242300421359"]}],"id":[{"id":"10.13039\/501100006407","id-type":"DOI","asserted-by":"crossref"}]},{"name":"International Science and Technology Cooperation Project in Henan Province","award":["232102520008"],"award-info":[{"award-number":["232102520008"]}]},{"name":"Henan Provincial Key Scientific Research Project Plan for Colleges and Universities","award":["23A180002"],"award-info":[{"award-number":["23A180002"]}]}],"content-domain":{"domain":["www.ploscompbiol.org"],"crossmark-restriction":false},"short-container-title":["PLoS Comput Biol"],"abstract":"<jats:p>\n                    <jats:italic>Gaussia<\/jats:italic>\n                    Luciferase (GLuc) is a renowned reporter protein that can catalyze the oxidation of coelenterazine (CTZ) and emit a bright light signal. GLuc comprises two consecutive repeats that form the enzyme body and a central putative catalytic cavity. However, deleting the C-terminal repeat only limited reduces the activity (over 30% residual luminescence intensity detectable), despite being a key part of the cavity. How does the remaining GLuc (tGLuc) catalyze CTZ? To address this question, we built a structural model of tGLuc by removing the C-terminal repeat from the resolved structure of intact GLuc, and verified that the cavity-forming component in GLuc remains stable and provides an open-mouth cavity in tGLuc during 500 ns MD simulations in water. Docking simulation and a followed umbrella sampling analysis further revealed that the cavity on tGLuc has a high affinity for CTZ, with a binding energy of up to -114 kJ\/mol. Moreover, R76, a validated activity-critical amino acid residue, resides in the cavity and forms a stable hydrogen bond with CTZ. Then, we constructed a cluster model to examine the CTZ oxidation pathway in the cavity using Density Functional Theory (DFT) calculations. The result showed that the pathway consists of four elementary reactions, with the highest Gibbs energy barrier being 65.4 kJ\/mol. Both intramolecular electron transfer and the convergence of S1\/S0 potential energy surfaces occurred in the last elementary reaction, which was regarded as the reported Chemically-Initiated-Electron-Exchange-Luminescence (CIEEL) reaction. Geometry and wavefunction analysis on the pathway indicated that R76 plays a vital role in CTZ oxidation, which first anchors the environmental oxygen molecule and induces it to form a singlet biradical state, facilitating its attack on CTZ. Subsequently, R76 and the adjacent Q88, positioned near R76 through the tGLuc refolding process, stabilize the transition states and facilitate the emergence of radical electrons on CTZ at the onset of the CIEEL reaction, which contributes to the subsequent intramolecular electron transfer and the production of excited amide product. This study provides a comprehensive explanation of tGLuc\u2019s catalytic mechanism. However, it is important to note that these findings are specific to tGLuc and may not extend to other CTZ-based luciferases, particularly those lacking arginine in their catalytic cavities, which likely operate via distinct mechanisms.\n                  <\/jats:p>","DOI":"10.1371\/journal.pcbi.1012722","type":"journal-article","created":{"date-parts":[[2025,1,21]],"date-time":"2025-01-21T13:23:50Z","timestamp":1737465830000},"page":"e1012722","update-policy":"https:\/\/doi.org\/10.1371\/journal.pcbi.corrections_policy","source":"Crossref","is-referenced-by-count":9,"title":["A Structural Model of Truncated Gaussia princeps Luciferase Elucidating the Crucial Catalytic Function of No.76 Arginine towards Coelenterazine Oxidation"],"prefix":"10.1371","volume":"21","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2274-4900","authenticated-orcid":true,"given":"Nan","family":"Wu","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhi-Chao","family":"Xu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kai-Dong","family":"Du","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shen","family":"Huang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Naohiro","family":"Kobayashi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yutaka","family":"Kuroda","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yan-Hong","family":"Bai","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"340","published-online":{"date-parts":[[2025,1,21]]},"reference":[{"key":"pcbi.1012722.ref001","doi-asserted-by":"crossref","first-page":"4438","DOI":"10.1073\/pnas.88.10.4438","article-title":"Isolation and expression of a cDNA encoding Renilla reniformis luciferase","volume":"88","author":"W. W. Lorenz","year":"1991","journal-title":"Proc Natl Acad Sci U S A"},{"key":"pcbi.1012722.ref002","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1016\/S0014-5793(00)01963-3","article-title":"Secretional luciferase of the luminous shrimp Oplophorus gracilirostris: cDNA cloning of a novel imidazopyrazinone luciferase","volume":"481","author":"S. Inouye","year":"2000","journal-title":"FEBS Letters"},{"key":"pcbi.1012722.ref003","doi-asserted-by":"crossref","DOI":"10.1142\/8239","volume-title":"Bioluminescence: chemical principles and methods","author":"O. Shimomura","year":"2012"},{"key":"pcbi.1012722.ref004","doi-asserted-by":"crossref","first-page":"23","DOI":"10.1038\/s41929-022-00895-z","article-title":"Catalytic mechanism for Renilla-type luciferases","volume":"6","author":"A. Schenkmayerova","year":"2023","journal-title":"Nature Catalysis"},{"key":"pcbi.1012722.ref005","doi-asserted-by":"crossref","first-page":"6107","DOI":"10.1021\/ja00460a050","article-title":"Chemically initiated electron exchange luminescence. A new chemiluminescent reaction path for organic peroxides","volume":"99","author":"J.-Y. Koo","year":"1977","journal-title":"Journal of the American Chemical Society"},{"key":"pcbi.1012722.ref006","doi-asserted-by":"crossref","first-page":"435","DOI":"10.1016\/j.ymthe.2004.10.016","article-title":"Codon-optimized Gaussia luciferase cDNA for mammalian gene expression in culture and in vivo","volume":"11","author":"B. A. Tannous","year":"2005","journal-title":"Mol Ther"},{"key":"pcbi.1012722.ref007","doi-asserted-by":"crossref","first-page":"96","DOI":"10.1016\/j.bbrc.2007.10.152","article-title":"Identification of two catalytic domains in a luciferase secreted by the copepod Gaussia princeps","volume":"365","author":"S. Inouye","year":"2008","journal-title":"Biochem Biophys Res Commun"},{"key":"pcbi.1012722.ref008","doi-asserted-by":"crossref","first-page":"e40099","DOI":"10.1371\/journal.pone.0040099","article-title":"Substrate cooperativity in marine luciferases","volume":"7","author":"G. Tzertzinis","year":"2012","journal-title":"PLoS One"},{"key":"pcbi.1012722.ref009","doi-asserted-by":"crossref","first-page":"1392","DOI":"10.1016\/j.bbapap.2015.05.008","article-title":"Bacterial expression and re-engineering of Gaussia princeps luciferase and its use as a reporter protein","volume":"1854","author":"N. Wu","year":"2015","journal-title":"BBA Proteins Proteom"},{"key":"pcbi.1012722.ref010","doi-asserted-by":"crossref","first-page":"8732","DOI":"10.1021\/ac2021882","article-title":"Superluminescent variants of marine luciferases for bioassays","volume":"83","author":"S. B. Kim","year":"2011","journal-title":"Anal Chem"},{"key":"pcbi.1012722.ref011","doi-asserted-by":"crossref","first-page":"e5115","DOI":"10.1002\/pro.5115","article-title":"A suicidal and extensively disordered luciferase with a bright luminescence","volume":"33","author":"F. M. Dijkema","year":"2024","journal-title":"Protein Science"},{"key":"pcbi.1012722.ref012","doi-asserted-by":"crossref","first-page":"295","DOI":"10.1007\/s00894-023-05703-4","article-title":"The crucial role of Y109 and R162 as catalytic residues of nanoKAZ: insights from molecular docking, molecular dynamics simulation, and quantum chemical investigations","volume":"29","author":"N. Wu","year":"2023","journal-title":"Journal of Molecular Modeling"},{"key":"pcbi.1012722.ref013","doi-asserted-by":"crossref","first-page":"774","DOI":"10.1038\/s41586-023-05696-3","article-title":"De novo design of luciferases using deep learning","volume":"614","author":"A. H. Yeh","year":"2023","journal-title":"Nature"},{"key":"pcbi.1012722.ref014","doi-asserted-by":"crossref","first-page":"20069","DOI":"10.1038\/s41598-020-76486-4","article-title":"Solution structure of Gaussia luciferase with five disulfide bonds and identification of a putative coelenterazine binding cavity by heteronuclear NMR","volume":"10","author":"N. Wu","year":"2020","journal-title":"Scientific Reports"},{"key":"pcbi.1012722.ref015","doi-asserted-by":"crossref","first-page":"1959","DOI":"10.1002\/prot.26246","article-title":"Assessment of prediction methods for protein structures determined by NMR in CASP14: Impact of AlphaFold2","volume":"89","author":"Y. J. Huang","year":"2021","journal-title":"Proteins"},{"key":"pcbi.1012722.ref016","doi-asserted-by":"crossref","first-page":"1513","DOI":"10.1007\/s12551-022-01025-6","article-title":"Reflecting on mutational and biophysical analysis of Gaussia princeps Luciferase from a structural perspective: a unique bioluminescent enzyme","volume":"14","author":"N. Wu","year":"2022","journal-title":"Biophys Rev"},{"key":"pcbi.1012722.ref017","doi-asserted-by":"crossref","first-page":"583","DOI":"10.1038\/s41586-021-03819-2","article-title":"Highly accurate protein structure prediction with AlphaFold","volume":"596","author":"J. Jumper","year":"2021","journal-title":"Nature"},{"key":"pcbi.1012722.ref018","doi-asserted-by":"crossref","first-page":"7102","DOI":"10.1021\/ac901234r","article-title":"Gaussia luciferase variant for high-throughput functional screening applications","volume":"81","author":"C. A. Maguire","year":"2009","journal-title":"Anal Chem"},{"key":"pcbi.1012722.ref019","doi-asserted-by":"crossref","first-page":"563","DOI":"10.1016\/j.bbrc.2009.09.006","article-title":"Multiply mutated Gaussia luciferases provide prolonged and intense bioluminescence","volume":"389","author":"J. P. Welsh","year":"2009","journal-title":"Biochem Biophys Res Commun"},{"key":"pcbi.1012722.ref020","doi-asserted-by":"crossref","first-page":"3006","DOI":"10.1021\/ac4003134","article-title":"Directed molecular evolution reveals Gaussia luciferase variants with enhanced light output stability","volume":"85","author":"M. H. Degeling","year":"2013","journal-title":"Anal Chem"},{"key":"pcbi.1012722.ref021","first-page":"191","article-title":"A high-throughput in vivo selection method for luciferase variants. Sensors and Actuators B","volume":"273","author":"M. Sun","year":"2018","journal-title":"Chemical"},{"key":"pcbi.1012722.ref022","doi-asserted-by":"crossref","first-page":"309","DOI":"10.1016\/j.jphotobiol.2018.04.050","article-title":"Bioluminescent and structural features of native folded Gaussia luciferase.","volume":"183","author":"M. D. Larionova","year":"2018","journal-title":"Journal of Photochemistry and Photobiology B: Biology."},{"key":"pcbi.1012722.ref023","doi-asserted-by":"crossref","first-page":"88","DOI":"10.1016\/j.bbrc.2015.12.123","article-title":"Crystal structure of nanoKAZ: The mutated 19 kDa component of Oplophorus luciferase catalyzing the bioluminescent reaction with coelenterazine","volume":"470","author":"Y. Tomabechi","year":"2016","journal-title":"Biochemical and Biophysical Research Communications"},{"key":"pcbi.1012722.ref024","doi-asserted-by":"crossref","first-page":"372","DOI":"10.1038\/35012659","article-title":"The crystal structure of the photoprotein aequorin at 2.3 \u00c5 resolution.","volume":"405","author":"J. F. Head","year":"2000","journal-title":"Nature"},{"key":"pcbi.1012722.ref025","doi-asserted-by":"crossref","first-page":"433","DOI":"10.1016\/j.bbrc.2003.09.231","article-title":"Atomic resolution structure of obelin: soaking with calcium enhances electron density of the second oxygen atom substituted at the C2-position of coelenterazine","volume":"311","author":"Z.-J. Liu","year":"2003","journal-title":"Biochemical and Biophysical Research Communications"},{"key":"pcbi.1012722.ref026","doi-asserted-by":"crossref","first-page":"539","DOI":"10.1038\/msb.2011.75","article-title":"Fast, scalable generation of high-quality protein multiple sequence alignments using Clustal Omega.","volume":"7","author":"F. Sievers","year":"2011","journal-title":"Mol Syst Biol"},{"key":"pcbi.1012722.ref027","doi-asserted-by":"crossref","first-page":"1017","DOI":"10.1016\/j.jmb.2007.09.078","article-title":"Crystal structures of the luciferase and green fluorescent protein from Renilla reniformis","volume":"374","author":"A. M. Loening","year":"2007","journal-title":"J Mol Biol"},{"key":"pcbi.1012722.ref028","doi-asserted-by":"crossref","first-page":"26814","DOI":"10.1038\/srep26814","article-title":"Truncated variants of Gaussia luciferase with tyrosine linker for site-specific bioconjugate applications","volume":"6","author":"E. A. Hunt","year":"2016","journal-title":"Scientific Reports"},{"key":"pcbi.1012722.ref029","doi-asserted-by":"crossref","first-page":"11632","DOI":"10.1021\/ja302979t","article-title":"Mechanistic insight into the chemiluminescent decomposition of firefly dioxetanone","volume":"134","author":"L. Yue","year":"2012","journal-title":"J Am Chem Soc"},{"key":"pcbi.1012722.ref030","doi-asserted-by":"crossref","first-page":"1106","DOI":"10.1021\/jacs.6b09119","article-title":"Bioluminescence of firefly squid via mechanism of single electron-transfer oxygenation and charge-transfer-induced luminescence","volume":"139","author":"B. W. Ding","year":"2017","journal-title":"J Am Chem Soc"},{"key":"pcbi.1012722.ref031","doi-asserted-by":"crossref","first-page":"18","DOI":"10.1016\/j.jphotobiol.2017.07.012","article-title":"Theoretically obtained insight into the mechanism and dioxetanone species responsible for the singlet chemiexcitation of Coelenterazine","volume":"174","author":"C. G. Min","year":"2017","journal-title":"J Photochem Photobiol B"},{"key":"pcbi.1012722.ref032","doi-asserted-by":"crossref","first-page":"1701","DOI":"10.1002\/jcc.20291","article-title":"GROMACS: fast, flexible, and free","volume":"26","author":"D. Van Der Spoel","year":"2005","journal-title":"Journal of Computational Chemistry"},{"key":"pcbi.1012722.ref033","volume-title":"GaussView, Version 6.1","author":"D. Roy","year":"2016"},{"key":"pcbi.1012722.ref034","author":"T. Lu","year":"2023","journal-title":"Sobtop"},{"key":"pcbi.1012722.ref035","doi-asserted-by":"crossref","first-page":"2785","DOI":"10.1002\/jcc.21256","article-title":"AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility","volume":"30","author":"G. M. Morris","year":"2009","journal-title":"Journal of Computational Chemistry"},{"key":"pcbi.1012722.ref036","doi-asserted-by":"crossref","first-page":"e1493","DOI":"10.1002\/wcms.1493","article-title":"Extended tight-binding quantum chemistry methods","volume":"11","author":"C. Bannwarth","year":"2021","journal-title":"WIREs Computational Molecular Science"},{"key":"pcbi.1012722.ref037","unstructured":"Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Scalmani, G., Barone, V., Petersson, G. A., Nakatsuji, H., Li, X., Caricato, M., Marenich, A. V., Bloino, J., Janesko, B. G., Gomperts, R., Mennucci, B., Hratchian, H. P., Ortiz, J. V., Izmaylov, A. F., Sonnenberg, J. L., Williams, Ding, F., Lipparini, F., Egidi, F., Goings, J., Peng, B., Petrone, A., Henderson, T., Ranasinghe, D., Zakrzewski, V. G., Gao, J., Rega, N., Zheng, G., Liang, W., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Vreven, T., Throssell, K., Montgomery Jr., J. A., Peralta, J. E., Ogliaro, F., Bearpark, M. J., Heyd, J. J., Brothers, E. N., Kudin, K. N., Staroverov, V. N., Keith, T. A., Kobayashi, R., Normand, J., Raghavachari, K., Rendell, A. P., Burant, J. C., Iyengar, S. S., Tomasi, J., Cossi, M., Millam, J. M., Klene, M., Adamo, C., Cammi, R., Ochterski, J. W., Martin, R. L., Morokuma, K., Farkas, O., Foresman, J. B. & Fox, D. J. (2016). Gaussian 16 Rev. C.01. Wallingford, CT."},{"key":"pcbi.1012722.ref038","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1002\/jcc.22885","article-title":"Multiwfn: A multifunctional wavefunction analyzer","volume":"33","author":"T. Lu","year":"2012","journal-title":"Journal of Computational Chemistry"},{"key":"pcbi.1012722.ref039","doi-asserted-by":"crossref","first-page":"082503","DOI":"10.1063\/5.0216272","article-title":"A comprehensive electron wavefunction analysis toolbox for chemists","volume":"161","author":"T. Lu","year":"2024","journal-title":"Multiwfn. The Journal of Chemical Physics"},{"key":"pcbi.1012722.ref040","article-title":"PyMOL","author":"L. Schr\u00f6dinger","year":"2020"},{"key":"pcbi.1012722.ref041","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","article-title":"VMD: Visual molecular dynamics","volume":"14","author":"W. Humphrey","year":"1996","journal-title":"Journal of Molecular Graphics"},{"key":"pcbi.1012722.ref042","doi-asserted-by":"crossref","first-page":"3696","DOI":"10.1021\/acs.jctc.5b00255","article-title":"ff14SB: Improving the accuracy of protein side chain and backbone parameters from ff99SB","volume":"11","author":"J. A. Maier","year":"2015","journal-title":"Journal of Chemical Theory and Computation"},{"key":"pcbi.1012722.ref043","doi-asserted-by":"crossref","first-page":"1413","DOI":"10.1002\/bit.25910","article-title":"A novel screening system based on VanX-mediated autolysis\u2014Application to Gaussia luciferase","volume":"113","author":"N. Wu","year":"2016","journal-title":"Biotechnology and Bioengineering"},{"key":"pcbi.1012722.ref044","doi-asserted-by":"crossref","first-page":"100068","DOI":"10.1016\/j.bbadva.2022.100068","article-title":"Biophysical analysis of Gaussia luciferase bioluminescence mechanisms using a non-oxidizable coelenterazine","volume":"3","author":"K. Takatsu","year":"2023","journal-title":"BBA Adv"},{"key":"pcbi.1012722.ref045","doi-asserted-by":"crossref","first-page":"1463","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H","article-title":"LINCS: A linear constraint solver for molecular simulations","volume":"18","author":"B. Hess","year":"1997","journal-title":"Journal of Computational Chemistry"},{"key":"pcbi.1012722.ref046","doi-asserted-by":"crossref","first-page":"10089","DOI":"10.1063\/1.464397","article-title":"Particle mesh Ewald: An N\u00b7log(N) method for Ewald sums in large systems.","volume":"98","author":"T. Darden","year":"1993","journal-title":"The Journal of Chemical Physics"},{"key":"pcbi.1012722.ref047","doi-asserted-by":"crossref","first-page":"014101","DOI":"10.1063\/1.2408420","article-title":"Canonical sampling through velocity rescaling","volume":"126","author":"G. Bussi","year":"2007","journal-title":"The Journal of Chemical Physics"},{"key":"pcbi.1012722.ref048","doi-asserted-by":"crossref","first-page":"7182","DOI":"10.1063\/1.328693","article-title":"Polymorphic transitions in single crystals: A new molecular dynamics method","volume":"52","author":"M. Parrinello","year":"1981","journal-title":"Journal of Applied Physics"},{"key":"pcbi.1012722.ref049","doi-asserted-by":"crossref","first-page":"454","DOI":"10.1016\/0009-2614(96)00440-X","article-title":"Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory","volume":"256","author":"R. Bauernschmitt","year":"1996","journal-title":"Chemical Physics Letters"},{"key":"pcbi.1012722.ref050","doi-asserted-by":"crossref","first-page":"6615","DOI":"10.1039\/b810189b","article-title":"Long-range corrected hybrid density functionals with damped atom\u2013atom dispersion corrections","volume":"10","author":"J.-D. Chai","year":"2008","journal-title":"Physical Chemistry Chemical Physics"},{"key":"pcbi.1012722.ref051","doi-asserted-by":"crossref","first-page":"10269","DOI":"10.1021\/j100142a004","article-title":"A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model","volume":"97","author":"C. I. Bayly","year":"1993","journal-title":"The Journal of Physical Chemistry"},{"key":"pcbi.1012722.ref052","doi-asserted-by":"crossref","first-page":"1157","DOI":"10.1002\/jcc.20035","article-title":"Development and testing of a general amber force field","volume":"25","author":"J. Wang","year":"2004","journal-title":"Journal of Computational Chemistry"},{"key":"pcbi.1012722.ref053","doi-asserted-by":"crossref","first-page":"101","DOI":"10.1080\/08927022.2013.842994","article-title":"An online parameter and property database for the TraPPE force field","volume":"40","author":"B. L. Eggimann","year":"2014","journal-title":"Molecular Simulation"},{"key":"pcbi.1012722.ref054","doi-asserted-by":"crossref","first-page":"1652","DOI":"10.1021\/acs.jctc.8b01176","article-title":"GFN2-xTB\u2014An accurate and broadly parametrized self-consistent tight-binding quantum chemical method with multipole electrostatics and density-dependent dispersion contributions","volume":"15","author":"C. Bannwarth","year":"2019","journal-title":"Journal of Chemical Theory and Computation"},{"key":"pcbi.1012722.ref055","doi-asserted-by":"crossref","first-page":"61","DOI":"10.1021\/ct0499783","article-title":"Using hessian updating to increase the efficiency of a hessian based predictor-corrector reaction path following method","volume":"1","author":"H. P. Hratchian","year":"2005","journal-title":"Journal of Chemical Theory and Computation"},{"key":"pcbi.1012722.ref056","doi-asserted-by":"crossref","first-page":"45","DOI":"10.1016\/j.cplett.2014.05.061","article-title":"Quantum\/molecular mechanics study of firefly bioluminescence on luciferase oxidative conformation","volume":"608","author":"L. Pinto da Silva","year":"2014","journal-title":"Chemical Physics Letters"},{"key":"pcbi.1012722.ref057","doi-asserted-by":"crossref","first-page":"3486","DOI":"10.1021\/acs.jpca.2c01835","article-title":"Theoretical study of the thermolysis reaction and chemiexcitation of coelenterazine dioxetanes","volume":"126","author":"C. M. Magalhaes","year":"2022","journal-title":"J Phys Chem A"},{"key":"pcbi.1012722.ref058","doi-asserted-by":"crossref","first-page":"094107","DOI":"10.1063\/1.2173258","article-title":"Geometries and properties of excited states in the gas phase and in solution: Theory and application of a time-dependent density functional theory polarizable continuum model","volume":"124","author":"G. Scalmani","year":"2006","journal-title":"The Journal of Chemical Physics"},{"key":"pcbi.1012722.ref059","doi-asserted-by":"crossref","first-page":"976","DOI":"10.1002\/jcc.1058","article-title":"6-31G* basis set for third-row atoms","volume":"22","author":"V. A. Rassolov","year":"2001","journal-title":"Journal of Computational Chemistry"},{"key":"pcbi.1012722.ref060","doi-asserted-by":"crossref","first-page":"359","DOI":"10.1002\/jcc.540070313","article-title":"Molecular orbital theory of the properties of inorganic and organometallic compounds 4. Extended basis sets for third-and fourth-row, main-group elements","volume":"7","author":"K. D. Dobbs","year":"1986","journal-title":"Journal of Computational Chemistry"},{"key":"pcbi.1012722.ref061","doi-asserted-by":"crossref","first-page":"539","DOI":"10.1002\/jcc.26812","article-title":"Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems","volume":"43","author":"T. Lu","year":"2022","journal-title":"Journal of Computational Chemistry"},{"issue":"24","key":"pcbi.1012722.ref062","doi-asserted-by":"crossref","first-page":"8667","DOI":"10.1021\/ja043295f","article-title":"Mechanistic insights in charge-transfer-induced luminescence of 1,2-dioxetanones with a substituent of low oxidation potential","volume":"127","author":"H. Isobe","year":"2005","journal-title":"Journal of the American Chemical Society"},{"key":"pcbi.1012722.ref063","doi-asserted-by":"crossref","first-page":"758","DOI":"10.1007\/s40242-018-8237-4","article-title":"QM\/MM Investigations on the bioluminescent decomposition of coelenterazine dioxetanone in obelin","volume":"34","author":"L. Yue","year":"2018","journal-title":"Chemical Research in Chinese Universities"},{"key":"pcbi.1012722.ref064","doi-asserted-by":"crossref","first-page":"10452","DOI":"10.1021\/acs.jpcb.1c03985","article-title":"H2O-bridged proton-transfer channel in emitter species formation in obelin bioluminescence","volume":"125","author":"S. Chen","year":"2021","journal-title":"The Journal of Physical Chemistry"},{"issue":"23","key":"pcbi.1012722.ref065","doi-asserted-by":"crossref","first-page":"5554","DOI":"10.1111\/febs.16937","article-title":"Glow-type conversion and characterization of a minimal luciferase via mutational analyses","volume":"290","author":"Y. Ohmuro-Matsuyama","year":"2023","journal-title":"FEBS J"},{"key":"pcbi.1012722.ref066","doi-asserted-by":"crossref","first-page":"977","DOI":"10.1038\/nmeth979","article-title":"A highly sensitive protein-protein interaction assay based on Gaussia luciferase","volume":"3","author":"I. Remy","year":"2006","journal-title":"Nat Methods"}],"container-title":["PLOS Computational Biology"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/dx.plos.org\/10.1371\/journal.pcbi.1012722","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,1,21]],"date-time":"2025-01-21T13:24:38Z","timestamp":1737465878000},"score":1,"resource":{"primary":{"URL":"https:\/\/dx.plos.org\/10.1371\/journal.pcbi.1012722"}},"subtitle":[],"editor":[{"given":"Alexander","family":"MacKerell","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"editor"}]}],"short-title":[],"issued":{"date-parts":[[2025,1,21]]},"references-count":66,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2025,1,21]]}},"URL":"https:\/\/doi.org\/10.1371\/journal.pcbi.1012722","relation":{},"ISSN":["1553-7358"],"issn-type":[{"value":"1553-7358","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,1,21]]}}}