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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.
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
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.
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.
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
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
Mar-2016The natural flavone fukugetin as a mixed-type inhibitor for human tissue kallikreinsSantos, Jorge A. N.; Kondo, Márcia Y.; Freitas, Renato F.; Santos, Marcelo H. dos; Ramalho, Teodorico C.; Assis, Diego M.; Juliano, Luiz; Juliano, Maria A.; Puzer, Luciano
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.
Out-2015Parallel flexible molecular docking in computational chemistry on high performance computing clustersDoleza, Rafael; Ramalho, Teodorico C.; França, Tanos C. C.; Kuca, Kamil