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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
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.
Ago-2019Disarming Pseudomonas aeruginosa Virulence by the Inhibitory Action of 1,10-Phenanthroline-5,6-Dione-Based Compounds: Elastase B (LasB) as a Chemotherapeutic TargetGaldino, Anna Clara Milesi; Viganor, Lívia; Castro, Alexandre Alves de; Cunha, Elaine F. F. da; Mello, Thaís P.; Feijó, Larissa Mattos; Pereira, Marcos D.; Hunt, Mary C.; O'Shaughnessy, Megan Sarah; Howe, Orla; Michael, Devereux; McCann, Malachy; Ramalho, Teodorico de Castro; Branquinha, Marta Helena; Santos, André L. S.
2019Does induced current density explain the C–H and C–F Perlin effects?Martins, Francisco A.; Pires, Felipe C.; Cunha, Elaine F. F. da; Freitas, Matheus P.
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.
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.
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.
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.
2015Exploring structure-based drug design for the development of multi-target antihypertensivesMota, Estella G. da; Cunha, Elaine F. F. da; Freitas, Matheus P.
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.
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.
Abr-2010Host–guest complexation of a nitroheterocyclic compound with cyclodextrins: a spectrofluorimetric and molecular modeling studyGrillo, Renato; Melo, Nathalie F. S. de; Araújo, Daniele R. de; Trossini, Gustavo H. G.; Cunha, Elaine F. F. da; Ramalho, Teodorico de Castro; Fraceto, Leonardo Fernandes
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.