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Dez-20111hJFH coupling in 2-fluorophenol revisited: is intramolecular hydrogen bond responsible for this long-range coupling?Cormanich, Rodrigo A.; Moreira, Marilua A.; Freitas, Matheus P.; Ramalho, Teodorico C.; Anconi, Cléber P. A.; Rittner, Roberto; Contreras, Rubén H.; Tormena, Cláudio F.
Jun-20193D perspective into MIA‐QSAR: a case for anti‐HCV agentsDaré, Joyce K.; Ramalho, Teodorico C.; Freitas, Matheus P.
Jun-20144D-QSAR Model for Compounds with Binding Affinity Towards Dopamine D2 ReceptorsSilva, Daniela Rodrigues; Ramalho, Teodorico C.; Cunha, Elaine F. F. da
Jan-201499Tc NMR as a promising technique for structural investigation of biomolecules: theoretical studies on the solvent and thermal effects of phenylbenzothiazole complexMancini, Daiana T.; Souza, Eugenio F.; Caetano, Melissa S.; Ramalho, Teodorico C.
Abr-2014Adsorption and desulfurization reaction mechanism of thiophene and its hydrogenated derivatives over NbC(001) and NbN(001): an ab initio DFT studySouza, Eugenio Furtado de; Ramalho, Teodorico C.; Chagas, Carlos Alberto; Alencastro, Ricardo Bicca de
Jul-2012Adsorption of aromatic compounds under magnetic field influenceBrito, Juliana Ferreira de; Ferreira, Laís de Oliveira; Pereira, Maísa Carla Ragozoni; Silva, Joaquim Paulo da; Ramalho, Teodorico C.
Jul-2011Alkyl group effect on the conformational isomerism of trans-2-bromo-alkoxycyclohexanes analyzed by NMR spectroscopy and theoretical calculationsSilla, Josué M.; Cormanich, Rodrigo A.; Duarte, Claudimar J.; Freitas, Matheus P.; Ramalho, Teodorico C.; Barbosa, Thaís M.; Santos, Francisco P.; Tormena, Cláudio F.; Rittner, Roberto
27-Jul-2011Alkyl group effect on the conformational isomerism of trans-2-bromoalkoxycyclohexanes analyzed by NMR spectroscopy and theoretical calculationsSilla, Josué M.; Cormanich, Rodrigo A.; Duarte, Claudimar J.; Freitas, Matheus P.; Ramalho, Teodorico C.; Barbosa, Thaís M.; Santos, Francisco P.; Tormena, Cláudio F.; Rittner, Roberto
Nov-2011Analysis of Bacillus anthracis nucleoside hydrolase via in silico docking with inhibitors and molecular dynamics simulationGuimarães, Ana P.; Oliveira, Aline A.; Cunha, Elaine F. F. da; Ramalho, Teodorico C.; França, Tanos C. C.
2009Analysis of Wild-type and Gly96Ala mutant EPSP synthase structures via in silico docking with inhibitors and molecular dynamics simulationCaetano, Melissa S.; Ramalho, Teodorico C.; Cunha, Elaine F. F. da; Josa, Daniela; Souza, Thais C. S.
2019Anti-virulence strategy against the multidrug-resistant bacterial pathogen Pseudomonas aeruginosa: Pseudolysin (Elastase B) as a potential druggable targetGaldino, Anna Clara M.; Oliveira, Matheus P. de; Ramalho, Teodorico C.; Castro, Alexandre A. de; Branquinha, Marta H.; Santos, André L.S.
Dez-2019Antiureolytic Activity of Substituted 2,5-DiaminobenzoquinonesNain‐Perez, Amalyn; Barbosa, Luiz C. A.; Rodríguez‐Hernández, Diego; Mota, Yane C. C.; Silva, Thamara F.; Ramalho, Teodorico C.; Modolo, Luzia V.
Out-2014Application of 4D-QSAR studies to a series of benzothiophene analogsCaldas, Giovana Baptista; Ramalho, Teodorico C.; Cunha, Elaine F. F. da
Nov-2016Asymmetric biocatalysis of the nerve agent VX by human serum paraoxonase 1: molecular docking and reaction mechanism calculationsSartorelli, Jaqueline; Castro, Alexandre A. de; Ramalho, Teodorico C.; Giacoppo, Juliana O. S.; Mancini, Daiana T.; Caetano, Melissa S.; Cunha, Elaine F. F. da
2019Asymmetric biodegradation of the nerve agents Sarin and VX by human dUTPase: chemometrics, molecular docking and hybrid QM/MM calculationsCastro, Alexandre A. de; Soares, Flávia Villela; Pereira, Ander Francisco; Silva, Telles Cardoso; Silva, Daniela Rodrigues; Mancini, Daiana Teixeira; Caetano, Melissa Soares; Cunha, Elaine F. F. da; Ramalho, Teodorico C.
Fev-2017Asymmetric identity SN2 transition states: Nucleophilic substitution at α-substituted carbon and silicon centersRocha, Marcus V. J.; Smits, Nicole W. G.; Wolters, Lando P.; Cózar, Abelde; Guerra, Célia Fonseca; Ramalho, Teodorico C.; Bickelhaupt, F. Matthias
Nov-2018Biotransformation of disperse dyes using nitroreductase immobilized on magnetic particles modified with tosyl group: identification of products by LC-MS-MS and theoretical studies conducted with DNAFranco, Jefferson Honorio; Silva, Bianca F. da; Castro, Alexandre A. de; Ramalho, Teodorico C.; Pividori, María Isabel; Zanoni, Maria Valnice Boldrin
Set-2016Boron as a promoter in the goethite (α-FeOOH) phase: organic compound degradation by fenton reactionMesquita, Aline M.; Guimarães, Iara R.; Castro, Guilherme M. M. de; Gonçalves, Mateus A.; Ramalho, Teodorico C.; Guerreiro, Mário C.
2015Bubonic plague: historical aspects and therapyCortopassi, Wilian A.; Ramalho, Teodorico C.; Fraga, Carlos A. M.; Mangas, Iris; Kuča, Kamil; França, Tanos C. C.
13-Ago-2021Bulk and surface theoretical investigation of Nb-doped δ-FeOOH as a promising bifunctional catalystLacerda, Lívia C. T.; Pires, Maíra S.; Oliveira, Igor S. S.; Silva, Telles C.; Castro, Alexandre Alves de; Corrêa, Silviana; Vaiss, Viviane S.; Ramalho, Teodorico C.
2017Can inhibitors of snake venom phospholipases a2 lead to new insights into anti-inflammatory therapy in humans? A theoretical studySales, Thaís A.; Marcussi, Silvana; Cunha, Elaine F. F. da; Kuca, Kamil; Ramalho, Teodorico C.
Abr-2021Cathepsin K inhibitors based on 2-amino-1,3,4-oxadiazole derivativesGontijo, Talita B.; Lima, Patrícia S.; Icimoto, Marcelo Y.; Neves, Raquel Leão; Alvarenga, Érika C. de; Carmona, Adriana K.; Castro, Alexandre A. de; Ramalho, Teodorico C.; Silva Júnior, Eufrânio N. da; Freitas, Rossimiriam P. de
15-Abr-2021Chalcogen bonds: hierarchical benchmark and density functional theory performance studySantos, Lucas de Azevedo; Ramalho, Teodorico C.; Hamlin, Trevor A.; Bickelhaupt, Matthias
2016Clinical aspects of the poisoning by the pesticide endosulfanPatočka, Jiří; Wu, Qinghua; França, Tanos C. C.; Ramalho, Teodorico C.; Pita, Rene; Kuča, Kamil
Nov-2013A combined experimental and theoretical study on the formation of Crystalline Vanadium Nitride (VN) in low temperature through a fully solid-state synthesis routeSouza, Eugenio F. de; Chagas, Carlos A.; Ramalho, Teodorico C.; Silva, Victor Teixeira da; Aguiar, Daniel L. M.; Gil, Rosane San; Alencastro, Ricardo B. de
2016Combined experimental and theoretical study on the removal of pollutant compounds by peroxidases: affinity and reactivity toward a bioremediation catalystSilva, Maria Cristina; Torres, Juliana Arriel; Castro, Alexandre A.; Cunha, Elaine F. F. da; Oliveira, Luiz Carlos Alves de; Corrêa, Angelita Duarte; Ramalho, Teodorico C.
-Comparing structure and dynamics of solvation of different iron oxide phases for enhanced magnetic resonance imagingGonçalves, Mateus A.; Santos, Lizandro S.; Peixoto, Fernando C.; Cunha, Elaine Fontes Ferreira da; Silva, Telles C.; Ramalho, Teodorico C.
2016Computational enzymology and organophosphorus degrading enzymes: promising approaches toward remediation technologies of warfare agents and pesticidesRamalho, Teodorico C.; Castro, Alexandre A. de; Silva, Daniela R.; Silva, Maria Cristina; Franca, Tanos C. C.; Bennion, Brian J.; Kuca, Kamil
2017Computational enzymology for degradation of chemical warfare agents: promising technologies for remediation processesCastro, Alexandre A. de; Assis, Letícia C.; Silva, Daniela R.; Corrêa, Silviana; Assis, Tamiris M.; Gajo, Giovanna C.; Soares, Flávia V.; Ramalho, Teodorico C.
19-Jan-2012Computational evidence for intramolecular hydrogen bonding and nonbonding X···O interactions in 2'-haloflavonolsFonseca, Tânia A. O.; Freitas, Matheus P.; Cormanich, Rodrigo A.; Ramalho, Teodorico C.; Tormena, Cláudio F.; Rittner, Roberto
18-Mar-2021Computational evidence for nitro derivatives of quinoline and quinoline N-oxide as low-cost alternative for the treatment of SARS-CoV-2 infectionAssis, Letícia C.; Castro, Alexandre A. de; Jesus, João P. A. de; Nepovimova, Eugenie; Kuca, Kamil; Ramalho, Teodorico C.; La Porta, Felipe A.
2014Computational evidence for the reactivation process of human acetylcholinesterase inhibited by carbamatesMatos, Karina Silva; Cunha, Elaine F. F. da; Abagyan, Ruben; Ramalho, Teodorico C.
Jul-2012Computer-assisted assessment of potentially useful non-peptide HIV-1 protease inhibitorsDeeb, Omar; Cunha, Elaine F. F. da; Cormanich, Rodrigo A.; Ramalho, Teodorico C.; Freitas, Matheus P.
Out-2013Conformational analysis of 1-chloro- and 1-bromo-2-propanolGonçalves, Karla M. S.; Garcia, Danielle R.; Ramalho, Teodorico C.; Figueroa-Villar, José D.; Freitas, Matheus P.
Out-2015Conformational exploration of enflurane in solution and in a biological environmentAndrade, Laize A. F.; Silla, Josué M.; Stephens, Susanna L.; Marat, Kirk; Cunha, Elaine F. F. da; Ramalho, Teodorico C.; van Wijngaarden, Jennifer; Freitas, Matheus P.
2020Conformational fingerprints in the modelling performance of MIA-QSAR: a case for SARS-CoV protease inhibitorsDaré, Joyce K.; Silva, Daniela R.; Ramalho, Teodorico C.; Freitas, Matheus P.
2013Construction and assessment of reaction models between F1F0-synthase and organotin compounds: molecular docking and quantum calculationsRocha, Marcus V. J.; Ramalho, Teodorico C.; Caetano, Melissa S.; Cunha, Elaine F. F. da
2021Controversies about hydrogen bonds in water molecules on the influence of high magnetic fields: implications on structural and electronic parametersToledo, Evelyn J. L.; Ramalho, Teodorico C.
Dez-2019Could quantum mechanical properties be reflected on classical molecular dynamics? The case of halogenated organic compounds of biological interestSantos, Lucas de Azevedo; Prandi, Ingrid G.; Ramalho, Teodorico C.
2016Current approaches against Alzheimer's disease in clinical trialsKuca, Kamil; Soukup, Ondrej; Maresova, Petra; Korabecny, Jan; Nepovimova, Eugenie; Klimova, Blanka; Honegr, Jan; Ramalho, Teodorico C.; França, Tanos C. C.
Fev-2016Degradation of organic compounds in a fenton system based on chitosan/Fe0/Fe2O3 composites: a theoretical and experimental studyFerreira, Laís O.; Lemos, Ana C. C.; Nogueira, Francisco G. E.; Guimaraes, Iara R.; Guerreiro, Mario C.; Rocha, Marcus V. J.; Savedra, Ranylson M. L.; Hammer, Peter; Brito, Angela D. B.; Cunha, Elaine F. F. da; Silva, Joaquim P.; Ramalho, Teodorico C.
2010Description of the acid/base behavior of organic phosphines using ab initio and chemometric approachesSantiago, Regis T.; La Porta, Felipe A.; Rocha, Marcus V. J.; Ramalho, Teodorico C.; Freitas, Matheus P.; Cunha, Elaine F. F. da
Fev-2015Design of inhibitors of thymidylate kinase from Variola virus as new selective drugs against smallpoxGuimarães, Ana P.; Souza, Felipe R. de; Oliveira, Aline A.; Gonçalves, Arlan S.; Alencastro, Ricardo B. de; Ramalho, Teodorico C.; França, Tanos C. C.
2011Design of new chemotherapeutics against the deadly anthrax disease. Docking and molecular dynamics studies of inhibitors containing pyrrolidine and riboamidrazone rings on nucleoside hydrolase from Bacillus anthracisaining Pyrrolidine and Riboamidrazone Rings on Nucleoside Hydrolase from Bacillus anthracisGuimarães, Ana P.; Oliveira, Aline A.; Cunha, Elaine F. F. da; Ramalho, Teodorico C.; França, Tanos C. C.
Jul-2018Design of Novel N-Myristoyltransferase Inhibitors of Leishmania donovani Using Four-Dimensional Quantitative Structure-Activity Relationship AnalysisSantos-Garcia, Letícia; Silva, Daniela R.; Assis, Letícia C.; Assis, Tamiris M. de; Gajo, Giovanna C.; Fernandes, Ítalo Antônio; Ramalho, Teodorico C.; Cunha, Elaine F. F. da
Jul-2018Design of novel N-myristoyltransferase inhibitors of leishmania donovani using four-dimensional quantitative structure-activity relationship analysisSantos-Garcia, Letícia; Silva, Daniela R.; Assis, Letícia C.; Assis, Tamiris M. de; Gajo, Giovanna C.; Fernandes, Ítalo Antônio; Ramalho, Teodorico C.; Cunha, Elaine F. F. da
Abr-2020Detection of chemical weapon agents using spectroscopic probes: a computational studyBraga, Letícia S.; Silva, Érika F.; Mancini, Daiana T.; Rocha, Eduardo P. da; Cunha, Elaine F. F. da; Ramalho, Teodorico C.
15-Abr-2010Development of new acetylcholinesterase reactivators: molecular modeling versus in vitro dataRamalho, Teodorico C.; França, Tanos C.C.; Rennó, Magdalena N.; Guimarães, Ana P.; Cunha, Elaine F. F. da; Kuča, Kamil
Ago-2019Development of technologies applied to the biodegradation of warfare nerve agents: theoretical evidence for asymmetric homogeneous catalysisPereira, Ander Francisco; Castro, Alexandre A. de; Soares, Flávia Villela; Leal, Daniel Henriques Soares; Cunha, Elaine F. F. da; Mancini, Daiana Teixeira; Ramalho, Teodorico C.
2016Docking and molecular dynamics studies of peripheral site ligand–oximes as reactivators of sarin-inhibited human acetylcholinesteraseAlmeida, Joyce S. F. D. de; Guizado, Teobaldo R. Cuya; Guimarães, Ana P.; Ramalho, Teodorico C.; Gonçalves, Arlan S.; Koning, Martijn C. de; França, Tanos C. C.
16-Out-2021Doping effect of Cu (II) in the adsorption of CrO42- by the Fe3O4 (111) surface: a theoretical studyPires, Maíra S.; Silva, Telles C.; Lacerda, Lívia C.T.; Castro, Alexandre A. de; Corrêa, Silviana; Oliveira, Igor S. S. de; Vaiss, Viviane S.; Nogueira, Francisco G. E.; Ramalho, Teodorico C.
Ago-2014Dynamics, NMR parameters and hyperfine coupling constants of the Fe3O4(100)-water interface: implications for MRI probesGonçalves, Mateus A.; Peixoto, Fernando C.; Cunha, Elaine F. F. da; Ramalho, Teodorico C.
15-Dez-2009Electrical field effects on dipole moment, structure and energetic of (H2O)n (2 ⩽ n ⩽ 15) clusterToledo, Evelyn J. L.; Custodio, Rogério; Ramalho, Teodorico C.; Porto, Maria Eugênia Garcia; Magriotis, Zuy M.
2019Esterase 2 as a fluorescent biosensor for the detection of organophosphorus compounds: docking and electronic insights from molecular dynamicsPrandi, Ingrid G.; Ramalho, Teodorico C.; França, Tanos C. C.
2023Evaluation of autophagy inhibition to combat cancer: (vanadium complex)-protein interactions, parameterization, and validation of a new force fieldSantos, Taináh M. R.; Tavares, Camila A.; Pereira, Ander F.; Cunha, Elaine F. F. da; Ramalho, Teodorico C.
Nov-2016Excited-state proton transfer can tune the color of protein fluorescent markersMancini, Daiana T.; Sen, Kakali; Barbatti, Mario; Thiel, Walter; Ramalho, Teodorico C.
-Experimental and theoretical study on the reactivity of maghemite doped with Cu2+ in oxidation reactions: structural and thermodynamic properties towards a Fenton catalystPires, Maíra dos Santos; Nogueira, Francisco G. E.; Torres, Juliana A.; Lacerda, Lívia C. T.; Corrêa, Silviana; Pereira, Márcio C.; Ramalho, Teodorico C.
2023Exploring electronic, structural and dynamics parameters of phenylbenzothiazole complexes with Mn2+, Cu2+ and Zn2+ for designing new magnetic resonance imaging (MRI) probes: congruence between computation and spectroscopic dataRosa, Isael Aparecido; Gonçalves, Mateus A. ,; Krambrock, Klaus Wilhelm Heinrich; Santos, Marcelo Henrique dos; Braga, Letícia S.; Cunha, Elaine F. F. da; Ramalho, Teodorico C.
2017Exploring EPR parameters of 99Tc complexes for designing new MRI probes: coordination environment, solvent, and thermal effects on the spectroscopic propertiesPereira, Bruna T. L.; Silva, Érika Ferreira; Gonçalves, Mateus A.; Mancini, Daiana T.; Ramalho, Teodorico C.
2012Exploring MIA-QSARs for farnesyltransferase inhibitory effect of antimalarial compounds refined by docking simulationsDeeb, Omar; Alfalah, Sherin; Freitas, Matheus P.; Cunha, Elaine F. F. da; Ramalho, Teodorico C.
Jan-2017Exploring MIA-QSPR's for the modeling of biomagnification factors of aromatic organochlorine pollutantsMota, Estella G. da; Duarte, Mariene H.; Barigye, Stephen J.; Ramalho, Teodorico C.; Freitas, Matheus P.
Jan-2017Exploring MIA-QSPR's for the modeling of biomagnification factors of aromatic organochlorine pollutantsMota, Estella G. da; Duarte, Mariene H.; Barigye, Stephen J.; Ramalho, Teodorico C.; Freitas, Matheus P.
Abr-2015Fe-DPA as catalyst for oxidation of organic contaminants: evidence of homogeneous fenton processRamos, Paulize H.; La Porta, Felipe A.; Resende, Eliane C. de; Giacoppo, Juliana O. S.; Guerreiro, Mario C.; Ramalho, Teodorico C.
2019First attempts of the use of 195Pt NMR of phenylbenzothiazole complexes as spectroscopic technique for the cancer diagnosisPereira, Bruna T. L.; Gonçalves, Mateus A.; Mancini, Daiana T.; Kuca, Kamil; Ramalho, Teodorico C.
2012First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans?Matos, Karina S.; Cunha, Elaine F. F. da; Gonçalves, Arlan da Silva; Wilter, Alan; Kuča, Kamil; França, Tanos C. C.; Ramalho, Teodorico C.
Jun-2014Flagella interacting with a carbon nanowire with the variation of time and initial temperatureSantos, Elson C.; Santos, Alessandro J. G.; G. Neto, Abel F.; C. Neto, Antonio M. J.; Borges, Rosivaldo S.; Ramalho, Teodorico C.
2016Flexibility in the molecular design of acetylcholinesterase reactivators: probing representative conformations by chemometric techniques and docking/QM calculationsLima, Willian E. A. de; Pereira, Ander F.; Castro, Alexandre A. de; Cunha, Elaine F. F. da; Ramalho, Teodorico C.
2019Future therapeutic perspectives into the Alzheimer’s disease targeting the oxidative stress hypothesisTeixeira, Jéssika P.; Castro, Alexandre A. de; Soares, Flávia V.; Cunha, Elaine F. F. da; Ramalho, Teodorico C.
Ago-2012F···HO as the main transmission mechanism for 1hJF,H(O) coupling constant in 2'-fluoroflavonolFonseca, Tânia A. O.; Ramalho, Teodorico C.; Freitas, Matheus P.
12-Abr-2021Hybrid materials based on magnetic iron oxides with benzothiazole derivatives: a plausible potential spectroscopy probeCorrêa, Silviana; Rosa, Isael Aparecido; Andolpho, Gustavo A.; Assis, Letícia Cristina de; Pires, Maíra dos S.; Lacerda, Lívia C. T.; Nogueira, Francisco G. E.; Cunha, Elaine F. F. da; Nepovimova, Eugenie; Kuca, Kamil; Ramalho, Teodorico C.
2014Hydrophobic noncovalent interactions of inosine-phenylalanine: a theoretical model for investigating the molecular recognition of nucleobasesSantos, Lucas A.; Cunha, Elaine F. F. da; Freitas, Matheus P.; Ramalho, Teodorico C.
Fev-2018Identification of biotransformation products of disperse dyes with rat liver microsomes by LC-MS/MS and theoretical studies with DNA: structure-mutagenicity relationship using Salmonella/microsome assayFranco, Jefferson Honorio; Silva, Bianca F. da; Oliveira, Regina V.; Meireles, Gabriela; Oliveira, Danielle Palma de; Castro, Alexandre A. de; Ramalho, Teodorico C.; Zanoni, Maria V. B.
2016Immobilization of soybean peroxidase on silica-coated magnetic particles: a magnetically recoverable biocatalyst for pollutant removalSilva, Maria C.; Torres, Juliana A.; Nogueira, Francisco G. E.; Tavares, Tássia S.; Corrêa, Angelita D.; Oliveira, Luiz C. A.; Ramalho, Teodorico C.
2023Improving the path to obtain spectroscopic parameters for the PI3K-(platinum complex) system: theoretical evidences for using 195Pt NMR as a probeSantos, Taináh M. R.; Andolpho, Gustavo A.; Tavares, Camila A.; Gonçalves, Mateus A.; Ramalho, Teodorico C.
9-Out-2021In silico studies of potential selective inhibitors of thymidylate kinase from Variola virusGarcia, Danielle R.; Souza, Felipe R.; Guimarães, Ana P.; Valis, Martin; Pavelek, Zbyšek; Kuca, Kamil; Ramalho, Teodorico C.; França, Tanos C. C.
2014In silico study of leishmania donovani α-β tubulin and inhibitorsAssis, Tamiris M.; Mancini, Daiana T.; Ramalho, Teodorico C.; Cunha, Elaine F. F. da
30-Set-2018Influence of auxochrome group in disperse dyes bearing azo groups as chromophore center in the biotransformation and molecular docking prediction by reductase enzyme: Implications and assessment for environmental toxicity of xenobioticsFranco, Jefferson Honorio; Silva, Bianca F. da; Dias, Elisangela Franciscon G.; Castro, Alexandre A. de; Ramalho, Teodorico C.; Zanoni, Maria Valnice Boldrin
Mai-2009Influence of Zn–Cd substitution: Spectroscopic and theoretical investigation of 8-hydroxyquinoline complexesRamalho, Teodorico C.; Martins, Tales L. C.; Borges, Luiz E. Pizarro; Pinho, Marcos Henrique de; Avillez, Roberto Ribeiro de; Cunha, Elaine F. F. da
Ago-2018Informação quântica e parâmetros de ressonância magnética nuclearLino, Jéssica B. dos R.; Ramalho, Teodorico C.
2018Insights into the drug repositioning applied to the alzheimer's disease treatment and future perspectivesCastro, Alexandre A. de; Cunha, Elaine F. F. da; Pereira, Ander F.; Soares, Flavia V.; Leal, Daniel H. S.; Kuca, Kamil; Ramalho, Teodorico C.
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