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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
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.