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Data do documentoTítuloAutor(es)
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.
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
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.
Ago-2015Molecular insight into the inhibition mechanism of plant and rat 4-hydroxyphenylpyruvate dioxygenase by molecular docking and DFT calculationsSilva, Telles Cardoso; Pires, Maíra dos Santos; Castro, Alexandre Alves de; Cunha, Elaine F. F. da; Caetano, Melissa Soares; Ramalho, Teodorico C.
2015Molecular modeling and in vitro reactivation study between the oxime BI-6 and acetylcholinesterase inhibited by different nerve agentsGiacoppo, Juliana O. S.; França, Tanos C. C.; Kuča, Kamil; Cunha, Elaine F. F. da; Abagyan, Ruben; Mancini, Daiana Teixeira; Ramalho, Teodorico C.
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.
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
2018Theoretical studies applied to the evaluation of the DFPase bioremediation potential against chemical warfare agents intoxicationSoares, Flávia V.; Castro, Alexandre A. de; Pereira, Ander F.; Leal, Daniel H. S.; Mancini, Daiana T.; Krejcar, Ondrej; Ramalho, Teodorico C.; Cunha, Elaine F. F. da; Kuca, Kamil
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
2010Understanding the molecular behavior of organotin compounds to design their effective use as grochemicals: exploration via quantum chemistry and experimentsRamalho, Teodorico C.; Rocha, Marcus V. J.; Cunha, Elaine F. F. da; Oliveira, Luiz C. A.; Carvalho, Kele T. G.