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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