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2017Can inhibitors of snake venom phospholipases a2 lead to new insights into anti-inflammatory therapy in humans? A theoretical studySales, Thaís A.; Marcussi, Silvana; Cunha, Elaine F. F. da; Kuca, Kamil; Ramalho, Teodorico C.
Abr-2021Cathepsin K inhibitors based on 2-amino-1,3,4-oxadiazole derivativesGontijo, Talita B.; Lima, Patrícia S.; Icimoto, Marcelo Y.; Neves, Raquel Leão; Alvarenga, Érika C. de; Carmona, Adriana K.; Castro, Alexandre A. de; Ramalho, Teodorico C.; Silva Júnior, Eufrânio N. da; Freitas, Rossimiriam P. de
15-Abr-2021Chalcogen bonds: hierarchical benchmark and density functional theory performance studySantos, Lucas de Azevedo; Ramalho, Teodorico C.; Hamlin, Trevor A.; Bickelhaupt, Matthias
2016Clinical aspects of the poisoning by the pesticide endosulfanPatočka, Jiří; Wu, Qinghua; França, Tanos C. C.; Ramalho, Teodorico C.; Pita, Rene; Kuča, Kamil
Nov-2013A combined experimental and theoretical study on the formation of Crystalline Vanadium Nitride (VN) in low temperature through a fully solid-state synthesis routeSouza, Eugenio F. de; Chagas, Carlos A.; Ramalho, Teodorico C.; Silva, Victor Teixeira da; Aguiar, Daniel L. M.; Gil, Rosane San; Alencastro, Ricardo B. de
2016Combined experimental and theoretical study on the removal of pollutant compounds by peroxidases: affinity and reactivity toward a bioremediation catalystSilva, Maria Cristina; Torres, Juliana Arriel; Castro, Alexandre A.; Cunha, Elaine F. F. da; Oliveira, Luiz Carlos Alves de; Corrêa, Angelita Duarte; Ramalho, Teodorico C.
-Comparing structure and dynamics of solvation of different iron oxide phases for enhanced magnetic resonance imagingGonçalves, Mateus A.; Santos, Lizandro S.; Peixoto, Fernando C.; Cunha, Elaine Fontes Ferreira da; Silva, Telles C.; Ramalho, Teodorico C.
2016Computational enzymology and organophosphorus degrading enzymes: promising approaches toward remediation technologies of warfare agents and pesticidesRamalho, Teodorico C.; Castro, Alexandre A. de; Silva, Daniela R.; Silva, Maria Cristina; Franca, Tanos C. C.; Bennion, Brian J.; Kuca, Kamil
2017Computational enzymology for degradation of chemical warfare agents: promising technologies for remediation processesCastro, Alexandre A. de; Assis, Letícia C.; Silva, Daniela R.; Corrêa, Silviana; Assis, Tamiris M.; Gajo, Giovanna C.; Soares, Flávia V.; Ramalho, Teodorico C.
19-Jan-2012Computational evidence for intramolecular hydrogen bonding and nonbonding X···O interactions in 2'-haloflavonolsFonseca, Tânia A. O.; Freitas, Matheus P.; Cormanich, Rodrigo A.; Ramalho, Teodorico C.; Tormena, Cláudio F.; Rittner, Roberto
18-Mar-2021Computational evidence for nitro derivatives of quinoline and quinoline N-oxide as low-cost alternative for the treatment of SARS-CoV-2 infectionAssis, Letícia C.; Castro, Alexandre A. de; Jesus, João P. A. de; Nepovimova, Eugenie; Kuca, Kamil; Ramalho, Teodorico C.; La Porta, Felipe A.
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.