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2014Computational evidence for the reactivation process of human acetylcholinesterase inhibited by carbamatesMatos, Karina Silva; Cunha, Elaine F. F. da; Abagyan, Ruben; Ramalho, Teodorico C.
Jul-2012Computer-assisted assessment of potentially useful non-peptide HIV-1 protease inhibitorsDeeb, Omar; Cunha, Elaine F. F. da; Cormanich, Rodrigo A.; Ramalho, Teodorico C.; Freitas, Matheus P.
Out-2013Conformational analysis of 1-chloro- and 1-bromo-2-propanolGonçalves, Karla M. S.; Garcia, Danielle R.; Ramalho, Teodorico C.; Figueroa-Villar, José D.; Freitas, Matheus P.
Out-2015Conformational exploration of enflurane in solution and in a biological environmentAndrade, Laize A. F.; Silla, Josué M.; Stephens, Susanna L.; Marat, Kirk; Cunha, Elaine F. F. da; Ramalho, Teodorico C.; van Wijngaarden, Jennifer; Freitas, Matheus P.
2020Conformational fingerprints in the modelling performance of MIA-QSAR: a case for SARS-CoV protease inhibitorsDaré, Joyce K.; Silva, Daniela R.; Ramalho, Teodorico C.; Freitas, Matheus P.
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
2021Controversies about hydrogen bonds in water molecules on the influence of high magnetic fields: implications on structural and electronic parametersToledo, Evelyn J. L.; Ramalho, Teodorico C.
Dez-2019Could quantum mechanical properties be reflected on classical molecular dynamics? The case of halogenated organic compounds of biological interestSantos, Lucas de Azevedo; Prandi, Ingrid G.; Ramalho, Teodorico C.
2016Current approaches against Alzheimer's disease in clinical trialsKuca, Kamil; Soukup, Ondrej; Maresova, Petra; Korabecny, Jan; Nepovimova, Eugenie; Klimova, Blanka; Honegr, Jan; Ramalho, Teodorico C.; França, Tanos C. C.
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.