Scientific Publications

– TAVARES, T. S. ; ROCHA, E. P. ; NOGUEIRA, F. G. E. ; TORRES, J. A. ; OLIVEIRA, M. C. ; Kuca, K. ; RAMALHO, T. C. . Delta-FeOOH as Support for Immobilization Peroxidase: Optimization via a Chemometric Approach. MOLECULES, v. 25, p. 259, 2020.

– FRANCO, E. H. ; SILVA, B. F. ; OLIVEIRA, R. V. ; MEIRELES, G. ; OLIVEIRA, D. P. ; CASTRO, A. A. ; RAMALHO, T. C. ; ZANONI, M. V. B. . Identification of biotransformation products of disperse dyes with rat liver microsomes by LC-MS/MS and theoretical studies with DNA: Structure-mutagenicity relationship using Salmonella /microsome assay. SCIENCE OF THE TOTAL ENVIRONMENT, v. 613-614, p. 1093-1103, 2018.

– RODRIGUEZ, MARIANDRY ; STOLZEMBURG, MATHEUS ; BRUZIQUESI, CARLOS ; DA SILVA, ADILSON CANDIDO ; ABREU, CÍNTIA ; SIQUEIRA, KISLA ; OLIVEIRA, LUIZ CARLOS ; SANTOS-PIRES, MAIRA ; LACERDA, LIVIA C.T. ; Ramalho, Teodorico Castro ; DIAS, ANDERSON ; PEREIRA, MARCIO CESAR . Electrocatalytic performance of different cobalt molybdate structures for the water oxidation in alkaline media. CRYSTENGCOMM, v. 20, p. 5592-5601, 2018.

– Silva, A.C. ; Ramalho., T. C. ; SANTOS, LUCAS AZEVEDO . Molecularly imprinted polymers for selective adsorption of quinoline: theoretical and experimental studies. RSC Advances, v. 8, p. 28775-28786, 2018.

– MARQUES, A. ; CASTRO, G. ; GONCALVES, M. A. ; RAMALHO, T. C. ; Guerreiro, MC ; GUIMARAES, I. R. . Boron as a promoter in the goethite (α-FeOOH) phase: organic compound degradation by Fenton reaction. Applied Catalysis. B, Environmental (Print), v. 192, p. 286-295, 2016.

– de Carvalho, H.W.P. ; Batista, A.P.L. ; Hammer, P. ; RAMALHO, T. C. . Photocatalytic activity of TiO2-Cu on methylene blue degradation: theoretical and experimental study. Journal of Hazardous Materials (Print), v. 184, p. 273-280, 2010.

– LOURENC, T. C. ; COELHO, M. F. C. ; RAMALHO, T. C. ; SPOEL, D. V. D. ; Costa, L.T. . Insights on the solubility of CO2 in 1-ethyl-3-methylimidazolium bis(trifluoro)sulphonylimide from the microscopic point of view. Environmental Science & Technology, v. 47, p. 7421-7429, 2013.

– Oliveira, L.C.A. ; RAMALHO, T. C. ; SOUZA, E. F. ; Guerreiro, MC . Catalytic properties of goethite prepared in Nb presence on oxidation reactions in water: computational and experimental studies. Applied Catalysis. B, Environmental, v. 83, p. 169-176, 2008.

– LOURENÇO, T. C.; EBADI, M.; BRANDELL, D.; SILVA, J. L. F. COSTA, L. T.  J. Interfacial Structures in Ionic Liquid Based Ternary Electrolytes for Lithium-Metal Batteries: a Molecular Dynamics Study. Phys. Chem. B. v. 124, p. 9648, 2020.

– DE CASTRO, ALEXANDRE A. ; POLISEL, DANIEL A. ; PEREIRA, BRUNA T. L. ; DA CUNHA, ELAINE F. F. ; Kuca, Kamil ; NEPOVIMOVA, EUGENIE ; Ramalho, Teodorico C. . Understanding the Interaction Modes and Reactivity of Trimedoxime toward MmAChE Inhibited by Nerve Agents: Theoretical and Experimental Aspects. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, v. 21, p. 6510, 2020.

– Kuca, Kamil ; MUSILEK, KAMIL ; JUN, DANIEL ; NEPOVIMOVA, EUGENIE ; SOUKUP, ONDREJ ; KORABECNY, JAN ; FRANÇA, TANOS C. C. ; DE CASTRO, ALEXANDRE A. ; KREJCAR, ONDREJ ; DA CUNHA, ELAINE F. F. ; Ramalho, Teodorico C. . Oxime K074 – in vitro and and in silico reactivation of acetylcholinesterase inhibited by nerve agents and pesticides. Toxin Reviews, v. 39, p. 157-166, 2020.

– GARCIA-SANTOS, L. ; MECENAS FILHO, M. A. ; MUSILEK, K. ; Kuca, K. ; Ramalho., T. C. ; CUNHA, E. F. F. . QSAR Study of N-Myristoyltransferase Inhibitors of Antimalarial Agents. MOLECULES, v. 23, p. 2348, 2018.

– SALES, T. A. ; MARCUSSI, S. ; CUNHA, E. F. F. ; Kuca, K. ; Ramalho., T. C. . Can Inhibitors of Snake Venom Phospholipases A2 Lead to New Insights into Anti-Inflammatory Therapy in Humans? A Theoretical Study. Toxins, v. 9, p. 341, 2017.

– SOUKUP, O. ; HONEGR, J. ; MAREK, J. ; PASDIOROVA, M. ; SAVEDRA, R. M. L. ; C. RAMALHO, TEODORICO ; Kuca, Kamil ; DOLEZAL, R. . Towards understanding the mechanism of action of antibacterial N-alkyl-3-Hydroxypyridinium salts: Biological activities, molecular modeling and QSAR studies. European Journal of Medicinal Chemistry, v. 121, p. 699-711, 2016.

– RAMALHO, T. C.; CASTRO, A. A. ; SILVA, D. R. ; SILVA, MARIA CRISTINA ; FRANCA, T. C. C. ; BENNION, B. J. ; Kuca, K. . Computational Enzymology and Organophosphorus Degrading Enzymes: Promising Approaches Toward Remediation Technologies of Warfare Agents and Pesticides. Current Medicinal Chemistry, v. 23, p. 1041-1061, 2016.

– GIACOPPO, JULIANA O.S. ; MANCINI, DAIANA T. ; GUIMARÃES, ANA P. ; GONÇALVES, ARLAN S. ; DA CUNHA, ELAINE F.F. ; FRANÇA, TANOS C.C. ; Ramalho, Teodorico C. . Molecular modeling toward selective inhibitors of dihydrofolate reductase from the biological warfare agent Bacillus anthracis. European Journal of Medicinal Chemistry, v. 91, p. 63-71, 2015.

 – CUNHA, EFF ; ALBUQUERQUE, M. G. ; de Alencastro, RB ; RAMALHO, T. C. ; Sippl W . 3D-QSAR CoMFA/CoMSIA Models Based on Theoretical Active Conformers of HOE/BAY-793 Analogs Derived from HIV-1 Protease-Inhibitor Complexes. European Journal of Medicinal Chemistry, v. 44, p. 4344-4352, 2009.

– COSTA, L. T.; SUN B.; JESCHULL F.; BRANDELL D.  Polymer-ionic liquid ternary systems for Li-battery electrolytes: Molecular dynamics studies of LiTFSI in a EMIm-TFSI and PEO blend. The Journal of chemical physics, v. 143, p. 024904, 2015.

– LINO, JÉSSICA BORELI DOS REIS ; SAUER, STEPHAN P. A. ; Ramalho, Teodorico Castro . Enhancing NMR Quantum Computation by Exploring Heavy Metal Complexes as Multiqubit Systems: a Theoretical Investigation. JOURNAL OF PHYSICAL CHEMISTRY A, v. 124, p. 4946-4955, 2020.

– LEONE, V. O. ; PEREIRA, M. C. ; AQUINO, S. F. ; OLIVEIRA, L. C. A. ; CORREA, S. ; RAMALHO, T. C. ; GURGEL, L. V. A. ; SILVA, A. C. . Adsorption of diclofenac on a magnetic adsorbent based on maghemite: experimental and theoretical studies. NEW JOURNAL OF CHEMISTRY, v. 42, p. 437-449, 2018.

– ALMEIDA, K. J. ; Duarte, H.A. ; NETO, J. L. ; RAMALHO, T. C. . Theoretical spectroscopic insights of tautomers and enantiomers of penicillamine. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, v. 184, p. 308-317, 2017.

– SILVA, MARIA CRISTINA ; TORRES, J. A. ; NOGUEIRA, F. G. E. ; TAVARES, T. S. ; CORREA, A. D. ; Oliveira, L.C.A. ; RAMALHO, T. C. . Immobilization of soybean peroxidase on silica-coated magnetic particles: a magnetically recoverable biocatalyst for pollutants removal.. RSC Advances: an international journal to further the chemical sciences, v. 6, p. 83856-83863, 2016.

– GARCIA, LETÍCIA SANTOS ; ASSIS, LETÍCIA CRISTINA ; SILVA, D. R. ; RAMALHO, T. C. ; CUNHA, E. F. F. . QSAR analysis of nicotinamidic compounds and design of potential Bruton’s tyrosine kinase (Btk) inhibitors. Journal of Biomolecular Structure & Dynamics, v. 34, p. 1421-1440, 2016.

– MANCINI, DAIANA T. ; SEN, KAKALI ; BARBATTI, MARIO ; THIEL, WALTER ; Ramalho, Teodorico C. . Excited-State Proton Transfer Can Tune the Color of Protein Fluorescent Markers. ChemPhysChem (Print), v. 16, p. 344-3449, 2015.

– GUIMARAES, A. P. ; RAMALHO, T. C. ; França TCC . Preventing the return of smallpox: molecular modeling studies on thymidylate kinase from Variola virus. Journal of Biomolecular Structure & Dynamics, v. 32, p. 1601-1612, 2014.

– ROCHA, M. V. ; de Carvalho, H.W.P. ; SIMOES, G. ; LACERDA, L. C. T. ; de Souza, GGB ; RAMALHO, T. C. . Ionic desorption in PMMA- Fe3O4 hybrid materials induced by fast electrons: An experimental and theoretical investigation. Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy (Print), v. 117, p. 276-283, 2014.

– “Force field benchmark of organic liquids: density, enthalpy of vaporization, heat capacities, surface tension, isothermal compressibility, volumetric expansion coefficient, and Dielectric Constant”
Caleman, C. van Maaren, P. J.; Hong, M.; Hub, J. S.; Costa, L. T.; der Spoel, D van. Journal of chemical theory and computation, 2012, 8 (1), 61-74. 

– DAMAS, G. B.; DIAS, A. B. A.; COSTA, L. T. A quantum chemistry study for ionic liquids applied to gas capture and separation. The Journal of Physical Chemistry B, v. 118, p. 9046, 2014.

– TEIXEIRA, JÉSSIKA P. ; DE CASTRO, ALEXANDRE A. ; SOARES, FLÁVIA V. ; DA CUNHA, ELAINE F. F. ; Ramalho, Teodorico C. . Future Therapeutic Perspectives into the Alzheimer’s Disease Targeting the Oxidative Stress Hypothesis. MOLECULES, v. 24, p. 4410, 2019.

– TORRES, J. A. ; NOGUEIRA, F. G. E. ; SILVA, M. C. ; LOPES, J. H. ; TAVARES, T. S. ; RAMALHO, T. C. ; CORRÊA, A. D. . Novel eco-friendly biocatalyst: soybean peroxidase immobilized onto activated carbon obtained from agricultural waste. RSC Advances: an international journal to further the chemical sciences, v. 7, p. 16460-16466, 2017.

– PIRES, M. S. ; NOGUEIRA, F. G. E. ; TORRES, JULIANA ARRIEL ; LACERDA, L. C. T. ; CORREA, S. ; PEREIRA, M. C. ; RAMALHO, T. C. . Experimental and Theoretical Study on the reactivity of maghemite doped with Cu2+ in oxidation reactions: structural and thermodynamics properties towards a Fenton catalyst. RSC Advances: an international journal to further the chemical sciences, v. 6, p. 80830-80839, 2016.

– Mancini, D.T. ; SOUZA, E. F. ; CAETANO, M. S. ; RAMALHO, T. C. . Tc NMR as a promising technique for structural investigation of biomolecules: theoretical studies on the solvent and thermal effects of phenylbenzothiazole complex. Magnetic Resonance in Chemistry, v. 52, p. 129-137, 2014.

– GUIMARAES, A. P. ; França TCC ; OLIVEIRA, A. A. ; DA CUNHA, ELAINE F. F. ; RAMALHO, T. C. . Design 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 anthracis. Journal of Biomolecular Structure & Dynamics, v. 28, p. 455-470, 2011.

– RAMALHO, T. C.; ROCHA, M. V. ; DA CUNHA, ELAINE F. F. ; Oliveira, L.C.A. ; CARVALHO, K. T. . Understanding the Molecular Behavior of Organotin compounds to Design their Effective use as Agrochemicals: Exploration via Quantum Chemistry and Experiments. Journal of Biomolecular Structure & Dynamics, v. 28, p. 227-238, 2010.

– de Carvalho, H.W.P. ; Batista, A.P.L. ; RAMALHO, T. C. ; Santilli, c.v. ; Pulcinelli, S.H. ; Bertholdo, R. . Phtocatalyst TiO2-Co: the effect of doping depth profile on MB degradation. Journal of Materials Science, v. 45, p. 5698-5703, 2010.

– RAMALHO, T. C.; M Buhl ; de Alencastro, RB ; Figueroa-Villar, J. D. . Computational NMR Spectroscopy of Transition-Metal/Nitroimidazol Complexes: Theoretical Investigation of Potential Radiosensitizers. Helvetica Chimica Acta, v. 88, p. 2705-2721, 2005.

– OLIVEIRA, O. V.; ROCHA, G. B.; PALUCH, A. S.; COSTA, L. T. Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein frommolecular modeling and virtual screening. Journal of Biomolecular Structure and Dynamics, 2020.  https://doi.org/10.1080/07391102.2020.1772885