Browsing by Author Ramalho, Teodorico Castro

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Issue DateTitleAuthor(s)
2013Applications of docking and molecular dynamic studies on the search for new drugs against the biological warfare agents Bacillus anthracis and Yersinia pestisFrança, Tanos Celmar Costa; Guimarães, Ana Paula; Cortopassi, Wilian Augusto; Oliveira, Aline Alves; Ramalho, Teodorico Castro
2019Design of inhibitors of thymidylate kinase from Variola virus as new selective drugs against smallpox: part IIGarcia, Danielle Rodrigues; Souza, Felipe Rodrigues de; Guimarães, Ana Paula; Ramalho, Teodorico Castro; Aguiar, Alcino Palermo de; França, Tanos Celmar Costa
2011Docking studies and effects of syn-anti isomery of oximes derived from pyridine imidazol bicycled systems as potential human acetylcholinesterase reactivatorsGuimarães, Ana Paula; França, Tanos Celmar Costa; Ramalho, Teodorico Castro; Rennó, Magdalena Nascimento; Matos, Karina Silvia; Mancini, Daiana Teixeira; Kuča, Kamil
2020Enhancing NMR quantum computation by exploring heavy metal complexes as multiqubit systems: a theoretical investigationLino, Jéssica Boreli dos Reis; Sauer, Stephan P. A.; Ramalho, Teodorico Castro
2019Experimental and theoretical studies of solvent polarity influence on the preparation of molecularly imprinted polymers for the removal of estradiol from waterXavier, Leandro Pablo dos Santos; Dias, Ana Carolina; Baeta, Bruno Eduardo Lobo; Santos, Lucas de Azevedo; Ramalho, Teodorico Castro; Aquino, Sérgio Francisco de; Silva, Adilson Candido da
2019Exploring through-space spin-spin couplings for quantum information processing: facing the challenge of coherence time and control quantum statesLino, Jéssica Boreli dos Reis; Ramalho, Teodorico Castro
Oct-2018Interactions of cantharidin-like inhibitors with human protein phosphatase-5 in a Mg2+ system: molecular dynamics and quantum calculationsAssis, Letícia C.; Castro, Alexandre A. de; Prandi, Ingrid G.; Mancini, Daiana T.; Giacoppo, Juliana O. S. de; Savedra, Ranylson M. L.; Assis, Tamiris M. de; Carregal, Juliano B.; Cunha, Elaine F. F. da; Ramalho, Teodorico Castro
Jul-2019Methane activation by CoOn+m (n=0, 1, 2; m= 1, 2): reactivity parameters, electronic properties and binding energy analysisSilva, Telles Cardoso; Pires, Maíra dos Santos ; Castro, Alexandre Alves de ; Lacerda, Lívia Clara Tavares; Rocha, Marcus Vinícius Juliaci; Ramalho, Teodorico Castro
2019Molecular modeling studies on the interactions of 7-methoxytacrine-4-pyridinealdoxime, 4-PA, 2-PAM, and obidoxime with VX-inhibited human acetylcholinesterase: a near attack conformation approachSilva, Jorge Alberto Valle da; Nepovimova, Eugenie; Ramalho, Teodorico Castro; Kuca, Kamil; França, Tanos Celmar Costa
2019Molecular modelling studies on the interactions of 7-methoxytacrine-4-pyridinealdoxime with VX-inhibited human acetylcholinesterase: a near attack approach to assess different spacer-lengthsSilva, Jorge Alberto Valle da; Nepovimova, Eugenie; Ramalho, Teodorico Castro; Kuca, Kamil; França, Tanos Celmar Costa
2017Organophosphorus degrading enzymes: molecular basis and perspectives for enzymatic bioremediation of agrochemicalsCastro, Alexandre Alves de; Prandi, Ingrid Guarnetti; Kuca, Kamil; Ramalho, Teodorico Castro
2014Preventing the return of smallpox: molecular modeling studies on thymidylate kinase from Variola virusGuimarães, Ana Paula; Ramalho, Teodorico Castro; França, Tanos Celmar Costa
Feb-2016Probing the ESIPT process in 2-amino-1,4-naphthoquinone: thermodynamics properties, solvent effect and chemometric analysisRocha, Eduardo Pereira; Ramalho, Teodorico Castro
2016QSAR models guided by molecular dynamics applied to human glucokinase activatorsAssis, Tamiris Maria de; Gajo, Giovanna Cardoso; Assis, Letícia Cristina de; Garcia, Letícia Santos; Silva, Daniela Rodrigues; Ramalho, Teodorico Castro; Cunha, Elaine Fontes Ferreira da
2018QSAR study of N-Myristoyltransferase inhibitors of antimalarial agentsSantos-Garcia, Letícia; Mecenas Filho, Marco Antônio de; Musilek, Kamil; Kuca, Kamil; Ramalho, Teodorico Castro; Cunha, Elaine Fontes Ferreira da
2017QSPR Models of β-dihydroagarofuran derivatives: exploring lead compounds for pesticidesCunha, Elaine Fontes Ferreira da; Silva, Daniela Rodrigues; Santos-Garcia, Letícia; Assis, Letícia Cristina; Assis, Tamiris Maria de; Gajo, Giovanna Cardoso; Ramalho, Teodorico Castro
Jul-2019Quantification of molecular orbitals based on projection operators: methodological development and applications to basicity prediction of organic compounds in the gas phaseBraga, Letícia Santos; Moreira, Rodrigo A; Leal, Daniel Henriques Soares; Ramalho, Teodorico Castro
2016Quantitative structure-activity relationship studies for potential rho-associated protein kinase inhibitorsGajo, Giovanna Cardoso; Assis, Tamiris Maria de; Assis, Letícia Cristina; Ramalho, Teodorico Castro; Cunha, Elaine Fontes Ferreira da
2020Reactivation of VX-inhibited human acetylcholinesterase by deprotonated pralidoxime. a complementary quantum mechanical studySilva, Jorge Alberto Valle da; Pereira, Ander Francisco; LaPlante, Steven R.; Kuca, Kamil; Ramalho, Teodorico Castro; França, Tanos Celmar Costa
2014Reactivation steps by 2-PAM of tabun-inhibited human acetylcholinesterase: reducing the computational cost in hybrid QM/MM methodsGonçalves, Arlan da Silva; França, Tanos Celmar Costa; Caetano, Melissa Soares Melissa Soares; Ramalho, Teodorico Castro