Browsing by Author Castro, Alexandre Alves de

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Showing results 1 to 12 of 12
Issue DateTitleAuthor(s)
13-Aug-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.
Aug-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.
7-Oct-2021Effect of drug metabolism in the treatment of SARS-CoV-2 from an entirely computational perspectiveJesus, João Paulo Almirão de; Assis, Letícia Cristina; Castro, Alexandre Alves de; Cunha, Elaine Fontes Ferreira da; Nepovimova, Eugenie; Kuca, Kamil; Ramalho, Teodorico de Castro; La Porta, Felipe de Almeida
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
Aug-2015Molecular insight into the inhibition mechanism of plant and rat 4-hydroxyphenylpyruvate dioxygenase by molecular docking and DFT calculationsSilva, Telles Cardoso; Pires, Maíra dos Santos; Castro, Alexandre Alves de; Cunha, Elaine F. F. da; Caetano, Melissa Soares; Ramalho, Teodorico C.
2017Organophosphorus degrading enzymes: molecular basis and perspectives for enzymatic bioremediation of agrochemicalsCastro, Alexandre Alves de; Prandi, Ingrid Guarnetti; Kuca, Kamil; Ramalho, Teodorico Castro
5-Jul-2021Potential inhibitors targeting SARS-CoV-2 proteins probed by in silico methodsCastro, Alexandre Alves de
31-Jan-2017Processo de remediação enzimática de agentes dos nervos: cálculos de ancoramento molecular e mecanismo de reaçãoCastro, Alexandre Alves de
Nov-2018Structure and bonding in NbX5 X = (F, Cl, Br and I) complexes: a molecular orbital perspective in the C-H bond activationSilva, Telles Cardoso; Pires, Maíra dos Santos; Castro, Alexandre Alves de; Lacerda, Lívia Clara Tavares; Rocha, Marcus Vinícius Juliaci; Ramalho, Teodorico Castro
Nov-2016Structure-based drugs design studies on spleen tyrosine kinase inhibitorsAssis, Letícia Cristina; Garcia, Letícia Santos; Mancini, Daiana Teixeira; Assis, Tamiris Maria; Silva, Daniela Rodrigues; Cardoso, Giovanna Gajo; Castro, Alexandre Alves de; Ramalho, Teodorico Castro; Cunha, Elaine Fontes Ferreira da
1-Nov-2021Theoretical insights into the effect of halogenated substituent on the electronic structure and spectroscopic properties of the favipiravir tautomeric forms and its implications for the treatment of COVID-19Assis, Letícia Cristina; Castro, Alexandre Alves de; Jesus, João Paulo Almirão de; Cunha, Elaine Fontes Ferreira da; Nepovimova, Eugenie; Krejcar, Ondrej; Kuca, Kamil; Ramalho, Teodorico Castro; La Porta, Felipe de Almeida
Feb-2017Theoretical structural and electronic analyses with emphasis on the reactivity of iron oxide prototypes in methane c-h bond activationSilva, Telles Cardoso; Almeida, Katia Júlia de; Pires, Maíra dos Santos; Castro, Alexandre Alves de; Gonçalves, Mateus Aquino; Cunha, Elaine Fontes Ferreira da; Ramalho, Teodorico Castro