Publications | 2020-2024
658. Isabela Aparecida Militani ; Mancini, D.T. ; CASTRO, A. A. ; RAMALHO, T. C. . Oxidative biotransformation of organophosphotioate pesticides and acetylcholinesterase enzymatic inhibition. Letters in Drug Design & Discovery , v. 21, p. 1847-1857, 2024. [CrossRef]
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657. Mancini, D.T. ; Isabela Aparecida Militani ; CASTRO, A. A. ; Ramalho., T. C. . Modeling Molecular study between SDO1/inhibitors: search of new treatments for Amyotrophic Lateral Sclerosis. Letters in Drug Design & Discovery , v. 21, p. 1707-1715, 2024. [CrossRef]
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656. SANTOS, TAINÁH M. R. ; TAVARES, CAMILA ; RAMALHO, T. C. . Enhanced Sampling in Molecular Dynamics Simulations: How Many MDSnapshots can be Needed to Reproduce the Biological Behavior?. MINI-REVIEWS IN MEDICINAL CHEMISTRY , v. 24, p. 1063-1069, 2024. [CrossRef]
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655. PERINI, JOÃO ANGELO LIMA ; TORQUATO, LILIAN D. MOURA ; BRITO, JULIANA F. DE ; ANDOLPHO, GUSTAVO A. ; GONÇALVES, MATEUS A. ; DE ANGELIS, LEONARDO D. ; GERMANO, LUCAS D. ; CÓRDOBA DE TORRESI, SUSANA I. ; Ramalho, Teodorico C. ; ZANONI, MARIA V. BOLDRIN . Solar-driven CO2 conversion to methane and methanol using different nanostructured Cu2O-based catalysts modified with Au nanoparticles. Journal of Energy Chemistry , v. 91, p. 287-298, 2024. [CrossRef]
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654. ANDOLPHO, GUSTAVO A. ; Ramalho, Teodorico C. . Pnictogen bond¿driven control of the molecular interaction between organophosphorus and acetylcholinesterase enzyme. JOURNAL OF COMPUTATIONAL CHEMISTRY , v. 45, p. 1303-1315, 2024. [CrossRef]
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653. SCHIAVI, L. S. O. ; GONÇALVES, MATEUS AQUINO ; SILVA, A. O. D. ; Ramalho., T. C. ; MENDES, R. F. ; VAZ, L. E. V. S. B. . Properties of fiber cement reinforced with cellulose pulp modified by plasma treatment with sulfur hexafluoride (SF6). Cellulose , v. 31, p. 5055-5076, 2024. [CrossRef]
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652. CAMPOS, P. T. B. ; VAISS, VIVIANE S. ; RAMALHO, T. C. . The High Potential of the Pure and Nb-Doped δ-FeOOH (001) Surface in the Adsorption and Degradation of a Neurotoxic Agent. SURFACE SCIENCE , v. 746, p. 122491-1222500, 2024. [CrossRef]
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651. FAJARDO, HUMBERTO V. ; TAYLOR, JASON G. ; TEIXEIRA, MOISÉS P. ; CHAGAS, POLIANE ; Oliveira, Luiz C. A. ; GONÇALVES, MATHEUS A. ; Ramalho, Teodorico C. ; SILVA, ADILSON C. . Oxidation of Thioanisole Using Niobium-Silica Catalysts: Theoretical and Experimental Studies. CATALYSIS LETTERS , v. 154, p. 2903-2918, 2024. [CrossRef]
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650. DUTRA, FLÁVIA VIANA AVELAR ; FRANCISCO, CARLA SANTANA ; CARNEIRO PIRES, BRUNA ; BORGES, MARCELLA MATOS CORDEIRO ; TORRES, ANA LUIZA HORTA ; RESENDE, VIVIAN ALEXANDRA ; MATEUS, MARCELLA FERNANDES MANO ; CIPRIANO, DANIEL FERNANDES ; MIGUEZ, FLÁVIO BASTOS ; FREITAS, JAIR CARLOS CHECON DE ; TEIXEIRA, JÉSSIKA POLIANA ; BORGES, WARLEY DE SOUZA ; GUIMARÃES, LUCIANA ; DA CUNHA, ELAINE FONTES FERREIRA ; Ramalho, Teodorico de Castro ; NASCIMENTO, CLEBIO SOARES ; DE SOUSA, FREDERICO BARROS ; COSTA, RAQUEL ALVES ; LACERDA, VALDEMAR ; BORGES, KEYLLER BASTOS ; et.al . Coumarin/β-Cyclodextrin Inclusion Complexes Promote Acceleration and Improvement of Wound Healing. ACS Applied Materials & Interfaces , v. 16, p. 30900-30914, 2024. [CrossRef]
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649. PORTA, F. L. ; CASTRO, A. A. ; RAMALHO, T. C. ; Kuca, Kamil . Carbon dots in the center of the spotlight: A full evaluation of their synthesis and understanding of their fundamental properties and applications. Materials Today Sustainability , v. 27, p. 100937, 2024. [CrossRef]
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648. FERREIRA, LEONARDO V. F. ; SANTOS, TAINÁH M. R. ; TAVARES, CAMILA A. ; RASOULI, HASSAN ; Ramalho, Teodorico C. . Atomistic Origins of Resurrection of Aged Acetylcholinesterase by Quinone Methide Precursors. MOLECULES , v. 29, p. 3684-3702, 2024. [CrossRef]
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647. MARTINS, ROBERTA C. ; GONÇALVES, MATEUS A. ; MAGRIOTIS, ZUY M. ; Ramalho, Teodorico C. ; ANGNES, LÚCIO ; DE OLIVEIRA, TÁSSIA R. ; FELIX, FABIANA S. . Flow injection analysis of hydroquinone using amperometric sensor modified with nanomaterials. MICROCHEMICAL JOURNAL , v. 207, p. 111837, 2024. [CrossRef]
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646. SANTOS, TAINÁH M. R. ; TAVARES, CAMILA A. ; DA CUNHA, ELAINE F. F. ; Ramalho, Teodorico C. . Vanadium complex as a potential modulator of the autophagic mechanism through proteins PI3K and ULK1: development, validation and biological implications of a specific force field for [VO(bpy) 2 Cl]. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS , v. 42, p. 9118-9132, 2024. [CrossRef]
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645. SILVA, A. Y. M. ; AROUCHE, T. S. ; SIQUEIRA, M. R. S. ; RAMALHO, T. C. ; FARIA, L. J. G. ; GESTER, R. M. ; CARVALHO JUNIOR, R. N. ; OLIVEIRA, M. S. . SARS-CoV-2 external structures interacting with nanospheres using docking and molecular dynamics. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS , v. 42, p. 9892-9907, 2024. [CrossRef]
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644. MARTINS DA SILVA, ANDERSON YURI ; AROUCHE, TIAGO DA SILVA ; SIQUEIRA, MARCELO RICARDO SOUZA ; Ramalho, Teodorico Castro ; DE FARIA, LENIO JOSE GUERREIRO ; GESTER, RODRIGO DO MONTE ; CARVALHO JUNIOR, RAUL NUNES DE ; SANTANA DE OLIVEIRA, MOZANIEL ; NETO, ANTONIO MAIA DE JESUS CHAVES . SARS-CoV-2 external structures interacting with nanospheres using docking and molecular dynamics. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS , v. 42, p. 9892-9907, 2024. [CrossRef]
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643. FARIA, ADRIANA C. DE ; MARTINS, FRANCISCO A. ; CUNHA, ELAINE F. F. DA ; Freitas, Matheus P. . Fluorinated Benzoxazinones Designed , Docking, and Molecular Dynamics as Protoporphyrinogen Oxidase Inhibitors. JOURNAL OF THE SCIENCE OF FOOD AND AGRICULTURE, v. 104, p. 5326-5337, 2024. [CrossRef]
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642. FERREIRA, B. R. ; MARTINS, F. A. ; FREITAS, M. P. . Expanding chalcogen bonds in thiophenes to interactions with halogens. JOURNAL OF COMPUTATIONAL CHEMISTRY, v. 45, p. 1914-1920, 2024. [CrossRef]
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641. FREITAS, M. P.; SOUZA, A. J. F. ; HUGUENIN, J. Y. ; SANGI, D. P. . A theoretical view on the stereochemistry of 1,3-benzoxazol-2-(3H)-ylidenes obtained from double vinylic substitution. ANAIS DA ACADEMIA BRASILEIRA DE CIÊNCIAS, v. 96, p. e20240156, 2024. [CrossRef]
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640. RODRIGUES, NATÂNIA E. ; Freitas, Matheus P. . Chemical Structural Features Affecting the Soil Sorption of Sulfonylurea Herbicides. SOIL & SEDIMENT CONTAMINATION, v. 33, p. 470-481, 2024. [CrossRef]
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639. SILVA, A. F. C. ; MARTINS, F. A. ; FREITAS, M. P. . Regio- and stereochemical stability induced by anomeric and gauche effects in difluorinated pyrrolidines. Beilstein Journal of Organic Chemistry, v. 20, p. 1572-1579, 2024. [CrossRef]
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638. MARTINS, F. A. ; FREITAS, M. P. . A Theoretical Perspective on the Stereochemistry of Benzoanellated Aroyl-X,N-ketene Acetal Derivatives. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, v. 37, p. e4658, 2024. [CrossRef]
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637. SILVA, A. F. C. ; MARTINS, F. A. ; FREITAS, M. P. . Unveiling the singular conformation of the 3-fluoropyrrolidinium cation. ChemistrySelect, v. 9, p. e202404118, 2024. [CrossRef]
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636. DE AZEVEDO SANTOS, LUCAS ; C. RAMALHO, TEODORICO ; HAMLIN, TREVOR A. ; BICKELHAUPT, F. MATTHIAS . Intermolecular Covalent Interactions: Nature and Directionality. CHEMISTRY-A EUROPEAN JOURNAL , v. 29, p. e202203791, 2023. [CrossRef]
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635. MARTINS, FRANCISCO A. ; Ramalho, Teodorico C. ; FREITAS, MATHEUS P. . Synergistic effect of intra- and intermolecular hydrogen bond in 2-haloethanols probed by infrared. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY , v. 288, p. 122205, 2023. [CrossRef]
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634. BENATTO, V.G. ; DE JESUS, J.P.A. ; DE CASTRO, A.A. ; ASSIS, L.C. ; RAMALHO, T.C. ; LA PORTA, F.A. . Prospects of ZnS and ZnO as smart semiconductor materials in light-activated antimicrobial coatings for mitigation of severe acute respiratory syndrome coronavirus-2 infection. Materials Today Communications , v. 34, p. 105192, 2023. [CrossRef]
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633. Silva, A.C. ; GONCALVES, M. A. ; RAMALHO, T. C. ; FAJARDO, H. V. . Thioanisole oxidation promoted by new niobium-based catalyst: The effect of surface hydroxyl groups on catalytic performance. KOREAN JOURNAL OF CHEMICAL ENGINEERING , v. 40, p. 2434-2441, 2023. [CrossRef]
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632. TAVARES, CAMILA A. ; SANTOS, TAINÁH M. R. ; DA CUNHA, ELAINE F. F. ; Ramalho, Teodorico C. . Molecular Dynamics-Assisted Interaction of Vanadium Complex-AMPK: From Force Field Development to Biological Application for Alzheimer?s Treatment. JOURNAL OF PHYSICAL CHEMISTRY B , v. 127, p. 495-504, 2023. [CrossRef]
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631. BONESIO, MARIANA DE REZENDE ; NOGUEIRA, FRANCISCO GUILHERME ESTEVES ; MANCINI, DAIANA TEIXEIRA ; RIBEIRO, LUCAS S. ; Ramalho, Teodorico Castro . A simple methodology for obtaining novel heterojunction photocatalyst NiO/δ-FeOOH: a theoretical and experimental study. Journal of the Iranian Chemical Society , v. 20, p. 415-426, 2023. [CrossRef]
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630. MARTINS, TAINÁH ; TAVARES, CAMILA ; GONÇALVES, MATEUS AQUINO ; ANDOLPHO, G. A. ; RAMALHO, T. C. . Improving the path to obtain spectroscopic parameters for the PI3K?(platinum complex) system: implications for the diagnosis and treatment of breast cancer. Magnetochemistry , v. 9, p. 89-101, 2023. [CrossRef]
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629. MARTINS, TAINÁH ; TAVARES, CAMILA ; CUNHA, E. F. F. ; RAMALHO, T. C. . Evaluation of autophagy inhibition to combat cancer: (vanadium complex)-protein interactions, parameterization, and validation of a new force field. JOURNAL OF MOLECULAR MODELING , v. 29, p. 123-140, 2023. [CrossRef]
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628. GONCALVES, M. A. ; NUNES, C. ; Thelma Safadi ; RAMALHO, T. C. . Wavepress is a User-Friendly Toolkit for Computational Chemistry, Drug Design and Material Science. JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY , v. 34, p. 1457-1463, 2023. [CrossRef]
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627. RASOULI, HASSAN ; RAMALHO, T. C. ; Jelena Popović ; DEVKOTA, H. P. . Editorial: New opportunities in drug design for the management and treatment of type 2 diabetes. Frontiers in Pharmacology , v. 14, p. 01-03, 2023. [CrossRef]
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626. BANNAI CAMPOS, PAULO ; DE REZENDE BONESIO, MARIANA ; DIAS LIMA, ANDRÉ ; CÂNDIDO DA SILVA, ADILSON ; TEIXEIRA MANCINI, DAIANA ; CASTRO RAMALHO, TEODORICO . Xylose dehydration to furfural using niobium doped δ-FeOOH as catalyst. JOURNAL OF THE SERBIAN CHEMICAL SOCIETY , v. 88, p. 395-408, 2023. [CrossRef]
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625. ROSA, ISAEL APARECIDO ; GONÇALVES, MATEUS A. ; KRAMBROCK, KLAUS WILHELM HEINRICH ; DOS SANTOS, MARCELO HENRIQUE ; BRAGA, LETÍCIA S. ; DA CUNHA, ELAINE F. F. ; Ramalho, Teodorico C. . Exploring electronic, structural and dynamics parameters of phenylbenzothiazole complexes with Mn 2+ , Cu 2+ and Zn 2+ for designing new magnetic resonance imaging (MRI) probes: congruence between computation and spectroscopic data. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS , v. 41, p. 3234-3244, 2023. [CrossRef]
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624. TAVARES, CAMILA A. ; SANTOS, TAINÁH M.R. ; CUNHA, ELAINE F.F. ; Ramalho, Teodorico C. . Parameterization and validation of a new AMBER force field for an oxovanadium (IV) complex with therapeutic potential implications in Alzheimer's disease. JOURNAL OF MOLECULAR GRAPHICS & MODELLING , v. 122, p. 108511-108517, 2023. [CrossRef]
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623. Ramalho, Teodorico C.; DE CASTRO, ALEXANDRE A. ; LEAL, DANIEL H.S. ; TEIXEIRA, JESSIKA P. ; DA CUNHA, ELAINE F.F. ; Kuca, Kamil . Assessing the Therapeutic and Toxicological Profile of Novel AcetylcholinesteraseReactivators: Value of And Data. CURRENT MEDICINAL CHEMISTRY , v. 30, p. 4149-4166, 2023. [CrossRef]
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622. OLIVEIRA, SIMONE S. C. ; CORREIA, CLAUDYANE A. ; SANTOS, VANESSA S. ; DA CUNHA, ELAINE F. F. ; DE CASTRO, ALEXANDRE A. ; Ramalho, Teodorico C. ; DEVEREUX, MICHAEL ; MCCANN, MALACHY ; BRANQUINHA, MARTA H. ; SANTOS, ANDRÉ L. S. . Silver(I) and Copper(II) 1,10-Phenanthroline-5,6-dione Complexes as Promising Antivirulence Strategy against Leishmania: Focus on Gp63 (Leishmanolysin). Tropical Medicine And Infectious Disease , v. 8, p. 348, 2023. [CrossRef]
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621. Nelson H. T. Lemes ; SANTOS, TAINÁH M. R. ; TAVARES, CAMILA A. ; Luciano S. Virtuoso ; Kelly A. S. Souza ; RAMALHO, T. C. . Smoothing and differentiation of data by Tikhonov and fractional derivative tools, applied to surface¿enhanced Raman scattering (SERS) spectra of crystal violet dye. JOURNAL OF CHEMOMETRICS , v. 37, p. e3507, 2023. [CrossRef]
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620. GONÇALVES, MATEUS A. ; VILELA, THAINÁ M. ; MARTINS, ROBERTA C. ; BAZZANA, MATHEUS ; SACZK, ADELIR A. ; Ramalho, Teodorico ; FELIX, FABIANA S. . Solvent Effects on the graphite surface targeting the construction of voltammetric sensors with potential applications in pharmaceutical area. ELECTROANALYSIS , v. 35, p. e202300075, 2023. [CrossRef]
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619. BRAGA, L. S. ; LEAL, D. ; RAMALHO, T. C. . Toward metal- and catalyst-free Reactions: Deciphering the substituent and external electric field effects on the Diels-Alder reaction between ethylene and nitrosoethylene. Computational and Theoretical Chemistry , v. 1229, p. 114310, 2023. [CrossRef]
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618. SALES, THAÍS A. ; FERREIRA, LEONARDO V. F. ; NOGUEIRA, ARTUR G. ; Ramalho, Teodorico C. . A theoretical protocol for the rational design of the bioinspired multifunctional hybrid material MIP@cercosporin. JOURNAL OF MOLECULAR MODELING , v. 29, p. 123-140, 2023. [CrossRef]
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617. SILVA, MARIA CRISTINA ; DE CASTRO, ALEXANDRE A. ; LOPES, KARLA LARA ; FERREIRA, IGOR F. LARA ; BRETZ, RAPHAEL RESENDE ; Ramalho, Teodorico C. . Combining computational tools and experimental studies towards endocrine disruptors mitigation: A review of biocatalytic and adsorptive processes.. CHEMOSPHERE , v. 344, p. 140302, 2023. [CrossRef]
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616. SANTOS, RODRIGO MANCINI ; TAVARES, CAMILA ASSIS ; SANTOS, TAINÁH MARTINS RESENDE ; RASOULI, HASSAN ; Ramalho, Teodorico Castro . MD Simulations to Calculate NMR Relaxation Parameters of Vanadium(IV) Complexes: A Promising Diagnostic Tool for Cancer and Alzheimer?s Disease. PHARMACEUTICALS , v. 16, p. 1653, 2023. [CrossRef]
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615. PEREIRA, I. V. ; DARE, J. K. ; da Cunha, Elaine F. F. ; FREITAS, M. P. . MIA-QSAR study of the structural merging of (thio)benzamide herbicides with photosynthetic system II inhibitory activities. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, v. 41, p. 3772-3778, 2023. [CrossRef]
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614. MARTINS, F. A. ; FREITAS, M. P. . Theoretical exploitation of 1,2,3,4,5,6¿hexachloro¿ and 1,2,3,4,5,6¿hexafluorocyclohexane isomers as biologically active compounds. CHEMPHYSCHEM, v. 24, p. e202200450, 2023. [CrossRef]
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613. CAPUCHO, L. R. ; PEREIRA, I. V. ; FARIA, A. C. ; DARE, J. K. ; da CUNHA, E. F. F. ; FREITAS, M. P. . Multivariate image analysis applied to quantitative structure-activity relationships and docking studies of recent hydroxyphenylpyruvate deoxygenase inhibitors. JOURNAL OF THE SCIENCE OF FOOD AND AGRICULTURE, v. 103, p. 5231-5241, 2023. [CrossRef]
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612. CAPUCHO, L.R. ; DA CUNHA, E.F.F. ; FREITAS, M.P. . Study of two combined series of triketones with HPPD inhibitory activity by molecular modelling. SAR and QSAR in Environmental Research, v. 34, p. 231-246, 2023. [CrossRef]
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611. SILVA, DANIELA RODRIGUES ; ZEOLY, LUCAS A. ; VERMEEREN, P. ; CORMANICH, RODRIGO A ; HAMLIN, TREVOR A. ; FONSECA GUERRA, CÉLIA ; FREITAS, M. P. . Solvent Effects on the Sodium Borohydride Reduction of 2¿Halocyclohexanones. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, v. 36, p. e4556, 2023. [CrossRef]
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610. RASOULI, HASSAN ; HOSSEINI GHAZVINI, SEYED MOHAMMAD BAGHER ; YARANI, REZA ; ALT'NTA', ALI ; JOONEGHANI, SABER GHAFARI NIKOO ; Ramalho, Teodorico C. . Deciphering inhibitory activity of flavonoids against tau protein kinases: a coupled molecular docking and quantum chemical study. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS , v. 40, p. 411-424, 2022. [CrossRef]
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609. BRAGA, L. S. ; LEAL, D. H. S. ; RAMALHO, T. C. . Rationalising the regioselectivity of substituted phenols from the FERMO concept: stereoelectronic effects on protonation and functionalization. MOLECULAR SIMULATION , v. 48, p. 610-620, 2022. [CrossRef]
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608. CHAVES NETO, A. M. J. ; RAMALHO, T. C. ; G. NETO, A. F. . Interactions of Co, Cu, and non-metal phthalocyanines with external structures of SARS-CoV-2 using docking and molecular dynamics. Scientific Reports , v. 12, p. 3316, 2022. [CrossRef]
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607. DE MOURA, STÉFANY GONÇALVES ; Ramalho, Teodorico Castro ; DE OLIVEIRA, LUIZ CARLOS ALVES ; DAUZAKIER, LIGIANE CAROLINA LEITE ; MAGALHÃES, FABIANO . Photocatalytic degradation of methylene blue dye by TiO2 supported on magnetic core shell (Si@Fe) surface. Journal of the Iranian Chemical Society , v. 19, p. 921-935, 2022. [CrossRef]
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606. CASTRO, A. A. ; ASSIS, L. C. ; RAMALHO, T. C. ; PORTA, F. A. L. . New In Silico Insights into the Application of (Hydroxy)Chloroquine with Macrolide Antibiotic Co-Crystals against the SARS-CoV-2 Virus. COVID, v. 2, p. 230-243, 2022. [CrossRef]
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605. BRITO, K. P. S. ; BRAGA, L. S. ; Ramalho., T. C. ; CARDOSO, T. R. ; CUNHA, E. F. F. . Theoretical construction of thermodynamic relations for a solvent-controlled phase transition to improve the bioavailability of drugs: A case study of indomethacin. Egyptian Journal Of Chemistry , v. 65, p. 1, 2022. [CrossRef]
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604. SALES, T. A. ; RAMALHO, T. C. . Ciprofloxacin/Topoisomerase-II complex as a promising dual UV-Vis/fluorescent probe: accomplishments and opportunities for the cancer diagnosis. THEORETICAL CHEMISTRY ACCOUNTS , v. 141, p. 24-33, 2022. [CrossRef]
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603. VILELA, ARIANA ELISEI ; DE RESENDE, MÁRIO LÚCIO VILELA ; DE MEDEIROS, FERNANDA CARVALHO LOPES ; PEREIRA, MATHEUS HENRIQUE DE BRITO ; SANTIAGO, WILDER DOUGLAS ; DE AZEVEDO SANTOS, LUCAS ; DOS SANTOS BOTELHO, DEILA MAGNA ; Ramalho, Teodorico Castro . Association phosphite x fungicide: protection against powdery mildew in soybean plants, translocation and computer simulation. JOURNAL OF PLANT PATHOLOGY , v. 104, p. 787-793, 2022. [CrossRef]
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602. GONÇALVES, MATEUS AQUINO ; PEREIRA, BRUNA T.L. ; TAVARES, CAMILA A. ; SANTOS, TAINÁH M.R. ; DA CUNHA, ELAINE F.F. ; Ramalho, Teodorico C. . Value of Contrast-enhanced Magnetic Resonance Imaging (MRI) in the Diagnosis of Breast Cancer. MINI-REVIEWS IN MEDICINAL CHEMISTRY , v. 22, p. 865-872, 2022.[CrossRef]
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601. LINO, J. B. R. ; GONCALVES, M. A. ; SAUER, STEPHAN P. A. ; RAMALHO, T. C. . Extending NMR quantum computation systems by employing compounds with several heavy metals as qubits. Magnetochemistry , v. 8, p. 47-62, 2022. [CrossRef]
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600. ANDOLPHO, GUSTAVO A. ; DA CUNHA, ELAINE F. F. ; Ramalho, Teodorico C. . Insights into the value of statistical models, solvent, and relativistic effects for investigating Re complexes of 2-(4--aminophenyl)benzothiazole: a potential spectroscopic probe. JOURNAL OF MOLECULAR MODELING , v. 28, p. 154-161, 2022. [CrossRef]
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599. DE CASTRO, ALEXANDRE A. ; FRANCO, JEFFERSON HONORIO ; DE ANDRADE, ADALGISA R. ; Ramalho, Teodorico C. . Rationalizing the Activity of a hybrid biocatalyst for ethanol oxidation. JOURNAL OF MOLECULAR STRUCTURE , v. 1268, p. 133682, 2022. [CrossRef]
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598. BRUZIQUESI, CARLOS G. O. ; XAVIER, FARLON F. S. ; DA S. PACHECO, INGRID ; DO AMARAL, FÁBIO A. ; CANOBRE, SHEILA C. ; GONÇALVES, MATEUS A. ; Ramalho, Teodorico C. ; SAAVEDRA, LIZ M. ; GURGEL, LEANDRO V. A. ; SILVA, ADILSON C. . Removal of Sodium Diclofenac from Aqueous Medium Using Layered Double Hydroxide: a Thermodynamic and Theoretical Approach. WATER AIR AND SOIL POLLUTION , v. 233, p. 363-383, 2022. [CrossRef]
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597. GONÇALVES, MATEUS A. ; GONÇALVES, ARLAN S. ; Franca, Tanos C. C. ; SANTANA, MOZARTE S. ; DA CUNHA, ELAINE F. F. ; Ramalho, Teodorico C. . Improved Protocol for the Selection of Structures from Molecular Dynamics of Organic Systems in Solution: The Value of Investigating Different Wavelet Families. Journal of Chemical Theory and Computation , v. 18, p. 5810-5818, 2022. [CrossRef]
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596. GONCALVES, M. A. ; CUNHA, E. F. F. ; ANDOLPHO, G. A. ; RAMALHO, T. C. . Exploring 129Xe NMR parameters for structural investigation of biomolecules: relativistic, solvent, and thermal effects. JOURNAL OF MOLECULAR MODELING , v. 28, p. 372-381, 2022. [CrossRef]
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595. ANDOLPHO, GUSTAVO A. ; DA CUNHA, ELAINE F. F. ; Ramalho, Teodorico C. . Exploring EPR Parameters of 187Re Complexes for Designing New MRI Probes: From the Gas Phase to Solution and a Model Protein Environment. Journal of Chemistry , v. 2022, p. 1-8, 2022. [CrossRef]
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594. SALES, T. A. ; GONCALVES, M. A. ; RAMALHO, T. C. . Structural Parameters of the Interaction between Ciprofloxacin and Human Topoisomerase-II β Enzyme: Toward New 19F NMR Chemical Shift Probes. Magnetochemistry , v. 8, p. 181-196, 2022. [CrossRef]
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593. SWAIN, SUPRIYA P. ; GUPTA, SUBHI ; DAS, NIDHI ; FRANCA, TANOS CELMAR COSTA ; GONCALVES, ARLAN DA SILVA ; Ramalho, Teodorico Castro ; SUBRAHMANYA, SHREYA ; NARSARIA, UTKARSH ; DEB, DEBASHRITO ; MISHRA, NEELAM . Flavanones: A potential natural inhibitor of the ATP binding site of PknG of. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS , v. 40, p. 11885-11899, 2022. [CrossRef]
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592. JUSTI, MARINA ; SILVA, CARLOS ALBERTO ; SILLA, JOSUÉ MARIANI ; DE FREITAS, MATHEUS PUGGINA ; DE MORAIS, EVERTON GERALDO . Influence of complex stability on iron accumulation and redistribution for foliar- applied iron-organic acid complexes in maize. Archives of Agronomy and Soil Science, v. 68, p. 1131-1144, 2022. [CrossRef]
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591. MARTINS, FRANCISCO A. ; CHAGAS, POLIANE ; THOMASI, SÉRGIO S. ; OLIVEIRA, LUIZ C. A. ; DINIZ, RENATA ; FREITAS, MATHEUS P . Theoretical and X¿ray evidence of electrostatic phosphonium anti and gauche effects. CHEMPHYSCHEM, v. 23, p. e202100856, 2022. [CrossRef]
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590. RODRIGUES, N. E. ; PEREIRA, I. V. ; FARIA, A. C. ; da CUNHA, E. F. F. ; FREITAS, M. P. . QSAR-guided proposition of N-(4-methanesulfonyl)benzoyl-N?-(pyrimidin-2-yl)thioureas as effective and safer herbicides. BULLETIN OF ENVIRONMENTAL CONTAMINATION AND TOXICOLOGY, v. 108, p. 1019-1025, 2022. [CrossRef]
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589. FARIA, A. C. ; DARE, J. K. ; da CUNHA, E. F. F. ; FREITAS, M. P. . Computer-assisted improvement of sulfonylureas with antifungal properties and limited herbicidal activity: Potential application in forage conservation. JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY, v. 70, p. 3321-3330, 2022. [CrossRef]
588. DARE, J. K. ; FREITAS, M. P. . 2D chemical representation in a 3D-QSAR perspective: Is conformation relevant for QSAR purposes?. JOURNAL OF COMPUTATIONAL CHEMISTRY, v. 43, p. 917-922, 2022. [CrossRef]
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587. LICONA, J. S. F. ; PEREIRA, I. V. ; FARIA, A. C. ; DARE, J. K. ; da CUNHA, E. F. F. ; FREITAS, M. P. . In silico-guided proposition of potential nematocidal and antibacterial N-(1,3,4-thiadiazol-2-yl)benzamides. Journal of Natural Pesticide Research, v. 1, p. 100003, 2022. [CrossRef]
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586. RODRIGUES, N. E. ; FREITAS, M. P. . Quantitative structure-activity relationship modeling of the inhibitory activities of sulfonylurea herbicides and proposition of new derivatives. NEW JOURNAL OF CHEMISTRY, v. 46, p. 11398-11403, 2022. [CrossRef]
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585. LICONA, J. S. F. ; FARIA, A. C. ; PEREIRA, I. V. ; DARÉ, JOYCE K. ; FREITAS, M. P. . MIA-QSAR analysis of an increased data set of 1,3,4-oxa/thiadiazole nematicides to enhance the molecular diversity and agrochemical candidacy. NEMATOLOGY, v. 24, p. 863-871, 2022. [CrossRef]
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584. FARIA, A. C. ; DARE, J. K. ; da CUNHA, E. F. F. ; FREITAS, M. P. . In silico modeling of the AHAS inhibition of an augmented series of pyrimidine herbicides and design of novel derivatives. JOURNAL OF MOLECULAR GRAPHICS & MODELLING, v. 116, p. 108242, 2022. [CrossRef]
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583. BEZERRA, J. ; SPADETO, J. P. M. ; ALMEIDA, W. ; DARE, J. K. ; FREITAS, M. P. ; CORMANICH, R. A. . Interactions of the Components from the Extract with Human Tyrosinase. ChemPlusChem, v. 87, p. e202200109, 2022. [CrossRef]
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582. MARTINS, F. A. ; DARE, J. K. ; FREITAS, M. P. . Computer-Assisted Proposition of Promising Aryloxyacetic Acid Derivatives as HPPD Inhibitors. JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY, v. 70, p. 8986-8993, 2022. [CrossRef]
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581. MARTINS, F. A. ; SANTOS, L. A. ; SILVA, D. R. ; FONSECA GUERRA, CÉLIA ; BICKELHAUPT, F. MATTHIAS ; FREITAS, M. P. . Iodine Gauche Effect Induced by an Intramolecular Hydrogen Bond. JOURNAL OF ORGANIC CHEMISTRY, v. 87, p. 11625-11633, 2022. [CrossRef]
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580. MENEZES SPADETO, JOÃO PAULO ; Freitas, Matheus P. ; CORMANICH, RODRIGO A. . Fluorinated dihydropyridines as candidates to block L-type voltage-dependent calcium channels. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, v. 40, p. 13456-13471, 2022. [CrossRef]
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579. AROUCHE, T. S. ; MARTINS, A. Y. ; Ramalho TC ; CARVALHO JUNIOR, R. N. ; COSTA, F. L. P. ; ANDRADE FILHO, T. S. ; CHAVES NETO, A. M. J. . Molecular Docking of Azithromycin, Ritonavir, Lopinavir, Oseltamivir, Ivermectin and Heparin Interacting with Coronavirus Disease 2019 Main and Severe Acute Respiratory Syndrome Coronavirus-2 3C-Like Proteases. JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY , v. 21, p. 2075-2089, 2021. [CrossRef]
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578. PEREIRA, A. F. ; PRANDI, I. G. ; RAMALHO, T. C. . Parameterization and validation of a new force field for Pt( ) complexes of 2¿(4¿¿amino¿2¿¿hydroxyphenyl)benzothiazole. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY , v. 121, p. e26525, 2021. [CrossRef]
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577. FILHO, JOSÉ B.G. ; BRUZIQUESI, CARLOS G.O. ; RIOS, REGIANE D.F. ; CASTRO, ALEXANDRE A. ; VICTÓRIA, HENRIQUE F.V. ; KRAMBROCK, KLAUS ; MANSUR, ALEXANDRA A.P. ; MANSUR, HERMAN S. ; SINITERRA, RUBEN D. ; Ramalho, Teodorico C. ; PEREIRA, MÁRCIO C. ; OLIVEIRA, LUIZ C.A. . Selective visible-light-driven toxicity breakdown of nerve agent simulant methyl paraoxon over a photoactive nanofabric. APPLIED CATALYSIS B-ENVIRONMENTAL , v. 285, p. 119774, 2021. [CrossRef]
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576. LINO, J. B. R. ; GONCALVES, M. A. ; Ramalho., T. C. . Value of NMR relaxation parameters of diamagnetic molecules for quantum information processing: optimizing the coherent phase. THEORETICAL CHEMISTRY ACCOUNTS , v. 140, p. 1-8, 2021. [CrossRef]
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575. FREITAS, R. P. ; SILVA JUNIOR, E. N. ; RAMALHO, T. C. ; CASTRO, A. A. ; ALVARENGA, E. C. ; CARMONA, A. K. . Cathepsin K inhibitors based on 2-amino-1,3,4-oxadiazole derivatives. BIOORGANIC CHEMISTRY , v. 109, p. 104662, 2021. [CrossRef]
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574. Santos, L.A. ; LUBBE, S. C. C. V. D. ; HAMLIN, T. A. ; Ramalho TC ; BICKELHAUPT, F. Mathias . A Quantitative MO Perspective of the Chalcogen Bond. ChemistryOpen , v. 10, p. 391-401, 2021. [CrossRef]
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573. Santos, L.A. ; HAMLIN, T. A. ; RAMALHO, T. C. ; BICKELHAUPT, F. MATTHIAS . Chalcogen bonds: Hierarchical benchmark and density functional theory performance study. JOURNAL OF COMPUTATIONAL CHEMISTRY , v. 42, p. 688-698, 2021. [CrossRef]
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572. ASSIS, L. C. ; CASTRO, A. A. ; JESUS, J. P. A. ; NEPOVIMOVA, E. ; Kuca, K. ; RAMALHO, T. C. ; LA PORTA, FELIPE A. . Computational evidence for nitro derivatives of quinoline and quinoline N-oxide as low-cost alternative for the treatment of SARS-CoV-2 infection. Scientific Reports , v. 11, p. 6397, 2021. [CrossRef]
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571. TEIXEIRA, JÉSSIKA P. ; RAMALHO, T. C. . Regulation of Protein Synthesis: an Approach to Treat Autistic Spectrum Disorder (ASD). CURRENT MEDICINAL CHEMISTRY , v. 28, p. 7141-7156, 2021. [CrossRef]
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570. MOURA, S. G. ; RAMALHO, T. C. ; MAGALHAES, F. . Magnetic photocatalysts from δ-FeOOH and TiO2 and application in reactions for degradation of methylene blue and paracetamol with UV-C and sunlight. Environmental Science and Pollution Research , v. 28, p. 42093-42106, 2021. [CrossRef]
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569. AZEVEDO SANTOS, LUCAS ; LUBBE, STEPHANIE C. C. ; HAMLIN, TREVOR A. ; Ramalho, Teodorico C. ; MATTHIAS BICKELHAUPT, F. . A Quantitative Molecular Orbital Perspective of the Chalcogen Bond. ChemistryOpen , v. 10, p. 390-390, 2021. [CrossRef]
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568. CORREA, S. ; ROSA, I. A. ; ANDOLPHO, G. A. ; ASSIS, L. C. ; PIRES, M. S. ; LACERDA, L. C. T. ; NOGUEIRA, F. G. E. ; CUNHA, E. F. F. ; Kuca, Kamil ; RAMALHO, T. C. . Hybrid Materials Based on Magnetic Iron Oxides with Benzothiazole Derivatives: A Plausible Potential Spectroscopy Probe. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES , v. 22, p. 3980-3992, 2021. [CrossRef]
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567. ARAUJO, H. D. C. ; AROUCHE, T. S. ; CARVALHO JUNIOR, R. N. ; RAMALHO, T. C. ; BORGES, R. S. ; OLIVEIRA, M. S. ; MARQUES, F. C. ; CHAVES NETO, A. M. J. . Interactions of Ozone-Functionalized Activated Charcoal with SARS-Cov-2 Proteases Using Molecular Docking and Dynamics. JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY , v. 21, p. 6019-6031, 2021. [CrossRef]
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566. DE AZEVEDO SANTOS, LUCAS ; HAMLIN, TREVOR A. ; Ramalho, Teodorico de Castro ; BICKELHAUPT, F. MATTHIAS . The Pnictogen Bond: A Quantitative Molecular Orbital Picture. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 23, p. 13842-13852, 2021. [CrossRef]
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565. S. CESAR, PEDRO H. ; TRENTO, MARCUS V. ; SALES, THAIS A. ; A. SIMÃO, ANDERSON ; C. RAMALHO, TEODORICO ; MARCUSSI, SILVANA . Vanillic acid as phospholipase A 2 and proteases inhibitor: In vitro and computational analyses. BIOTECHNOLOGY AND APPLIED BIOCHEMISTRY , v. 68, p. 486-496, 2021. [CrossRef]
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564. GONCALVES, M. A. ; G. JUNIOR, A. M. ; CUNHA, E. F. F. ; RAMALHO, T. C. . Investigating an efficient and accurate protocol for sampling structures from molecular dynamics simulations: a close look by different wavelet families. THEORETICAL CHEMISTRY ACCOUNTS , v. 140, p. 109, 2021. [CrossRef]
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563. Toledo, E.J.L. ; Ramalho., T. C. . Controversies about hydrogen bonds in water molecules on the influence of high magnetic fields: implications on structural and electronic parameters. MOLECULAR SIMULATION , v. 47, p. 1159-1167, 2021. [CrossRef]
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562. LACERDA, LÍVIA C. T. ; PIRES, MAÍRA S. ; OLIVEIRA, IGOR S. S. ; .SILVA, TELLES C. ; DE CASTRO, ALEXANDRE ALVES ; CORRÊA, SILVIANA ; VAISS, VIVIANE S. ; Ramalho, Teodorico C. . Bulk and surface theoretical investigation of Nb-doped δ-FeOOH as a promising bifunctional catalyst. JOURNAL OF MOLECULAR MODELING , v. 27, p. 249, 2021. [CrossRef]
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561. PIRES, MAÍRA S. ; SILVA, TELLES C. ; LACERDA, LÍVIA C.T. ; DE CASTRO, ALEXANDRE A. ; CORRÊA, SILVIANA ; DE OLIVEIRA, IGOR S.S. ; VAISS, VIVIANE S. ; NOGUEIRA, FRANCISCO G.E. ; Ramalho, Teodorico C. . Doping effect of Cu (II) in the adsorption of CrO42- by the Fe3O4 (111) surface: a theoretical study. CHEMICAL PHYSICS LETTERS , v. 781, p. 138984, 2021. [CrossRef]
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560. CASTRO, A. A. ; ASSIS, L. C. ; CUNHA, E. F. F. ; PORTA, F. L. ; Kuca, Kamil ; RAMALHO, T. C. . Effect of drug metabolism in the treatment of SARS-CoV-2 from an entirely computational perspective. Scientific Reports , v. 11, p. 19998, 2021. [CrossRef]
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559. DE ASSIS, TAMIRIS MARIA ; Ramalho, Teodorico Castro ; DA CUNHA, ELAINE FONTES FERREIRA . 4D-QSAR models applied to the study of TGF- β1 receptor inhibitors. CURRENT TOPICS IN MEDICINAL CHEMISTRY , v. 21, p. 1157-1166, 2021. [CrossRef]
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558. GARCIA, D. R. ; SOUZA, F. R. ; GUIMARAES, A. P. ; Martin Valis ; PAVELEK, Z. ; Kuca, K. ; RAMALHO, T. C. ; FRANCA, T. C. C. . In silico studies of potential selective inhibitors of thymidylate kinase from Variola virus. PHARMACEUTICALS , v. 14, p. 1027, 2021. [CrossRef]
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557. ASSIS, L. C. ; CASTRO, A. A. ; CUNHA, E. F. F. ; Kuca, K. ; RAMALHO, T. C. ; PORTA, F. L. . Theoretical 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-19. RSC Advances , v. 11, p. 35228-35244, 2021. [CrossRef]
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556. SILVA, D. R. ; SANTOS, L. A. ; HAMLIN, TREVOR A. ; FONSECA GUERRA, CÉLIA ; FREITAS, M. P. ; BICKELHAUPT, F. M. . The Gauche Effect in XCH2CH2X Revisited. CHEMPHYSCHEM, v. 22, p. 641-648, 2021. [CrossRef]
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555. DARÉ, JOYCE K. ; Freitas, Matheus P. . Different approaches to encode and model 3D information in a MIA-QSAR perspective. CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, v. 212, p. 104286, 2021. [CrossRef]
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554. JUSTI, MARINA ; FREITAS, M. P. ; SILLA, JOSUÉ M ; NUNES, C. A. ; SILVA, CARLOS ALBERTO . Molecular structure features and fast identification of chemical properties of metal carboxylate complexes by FTIR and partial least square regression. JOURNAL OF MOLECULAR STRUCTURE, v. 1237, p. 130405, 2021. [CrossRef]
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553. MARTINS, F. A. ; FREITAS, M. P. . Conformational and substituent effects on the rehybridization of boron in b¿substituted ethylboranes. Asian Journal of Organic Chemistry, v. 10, p. 1486-1491, 2021. [CrossRef]
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552. MARTINS, F. A. ; FREITAS, M. P. . Regio and Stereochemical Probes of Iodine Interactions in Diiodocyclododecanes. International Journal of Quantum Chemistry, v. 121, p. e26739, 2021. [CrossRef]
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551. PEREIRA, I. V. ; FREITAS, M. P. . Double focus in the MIA-QSAR modeling of anti-influenza properties of 2-iminobenzimidazolines: Pharmacology and toxicology. SAR AND QSAR IN ENVIRONMENTAL RESEARCH, v. 32, p. 643-654, 2021. [CrossRef]
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550. RODRIGUES, D. S. M. ; LAGO, A. F. S. ; THOMASI, S. S. ; FREITAS, M. P. . Conformational analysis of halobenzaldehydes: A theoretical and spectroscopic study. JOURNAL OF MOLECULAR STRUCTURE, v. 1245, p. 131005, 2021. [CrossRef]
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549. MARTINS, F. A. ; FREITAS, M. P. . An examination of the relationship between molecular dipole moment and blood-gas partition for common anaesthetic gases. ORGANIC & BIOMOLECULAR CHEMISTRY, v. 19, p. 6665-6670, 2021. [CrossRef]
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548. RODRIGUES SILVA, DANIELA ; DE AZEVEDO SANTOS, LUCAS ; HAMLIN, TREVOR A. ; BICKELHAUPT, F. MATTHIAS ; P. FREITAS, MATHEUS ; FONSECA GUERRA, CÉLIA . Dipolar repulsion in α-halocarbonyl compounds revisited. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v. 23, p. 20883-20891, 2021. [CrossRef]
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547. SALES, T. A. ; MARCUSSI, S. ; Ramalho., T. C. . Current anti-inflammatory therapies and the potential of secretory Phospholipase A2 inhibitors in the design of new anti-inflammatory drugs: a review of 2012 - 2018. CURRENT MEDICINAL CHEMISTRY , v. 27, p. 477-497, 2020. [CrossRef]
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546. SOUSA, B. S. M. ; GONCALVES, I. L. ; REIS, A. F. V. F. ; G. NETO, A. F. ; Ramalho., T. C. ; NETO, A. M. J. C. . Molecular Interactions Between DNA, Cocaine and Its Metabolites. ADVANCED SCIENCE, ENGINEERING AND MEDICINE, v. 12, p. 314-324, 2020. [CrossRef]
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545. TAVARES, T. S. ; ROCHA, E. P. ; NOGUEIRA, F. G. E. ; TORRES, J. A. ; OLIVEIRA, M. C. ; Kuca, K. ; RAMALHO, T. C. . ¿-FeOOH as Support for Immobilization Peroxidase: Optimization via a Chemometric Approach. MOLECULES , v. 25, p. 259, 2020. [CrossRef]
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544. DA SILVA, MILENE LOPES ; TEIXEIRA, RÓBSON RICARDO ; DE AZEVEDO SANTOS, LUCAS ; MARTINS, FELIPE TERRA ; Ramalho, Teodorico Castro . Synthesis and special characterization through X-ray analysis of 1,8-dioxooctahydroxanthenes. Arabian Journal of Chemistry , v. 13, p. 974-987, 2020. [CrossRef]
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543. BRAGA, L. S. ; LEAL, D. H. S. ; Kuca, K. ; RAMALHO, T. C. . Perspectives on the Role of the Frontier Effective-for-Reaction Molecular Orbital (FERMO) in the Study of Chemical Reactivity: An Updated Review. CURRENT ORGANIC CHEMISTRY , v. 24, p. 314-331, 2020. [CrossRef]
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542. SALES, T. A. ; RAMALHO, T. C. . Computational design of synthetic receptors for drug detection: interaction between molecularly imprinted polymers and MDMA (3,4-methylenedioxymethamphetamine). THEORETICAL CHEMISTRY ACCOUNTS , v. 139, p. 31, 2020. [CrossRef]
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541. JORGE ALBERTO VALLE DA SILVA, ; PEREIRA, A. F. ; STEVEN R. LAPLANTE, ; Kuca, K. ; RAMALHO, T. C. ; França TCC . Reactivation of VX-Inhibited Human Acetylcholinesterase by Deprotonated Pralidoxime. A Complementary Quantum Mechanical Study. Biomolecules , v. 10, p. 192, 2020. [CrossRef]
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540. TIRELI, ALINE AUXILIADORA ; DO ROSÁRIO GUIMARÃES, IARA ; MELLO MATTOS DE CASTRO, GUILHERME ; GONÇALVES, MATEUS AQUINO ; de Castro Ramalho, Teodorico ; GUERREIRO, MÁRIO CESAR . Iron and molybdenum mixed oxide supported on Al-PILC for the catalytic oxidative desulfurization of dibenzothiophene in simulated diesel fuel. Environmental Science and Pollution Research , v. 27, p. 14963-14976, 2020. [CrossRef]
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539. DE CASTRO, ALEXANDRE A. ; ASSIS, LETÍCIA C. ; SOARES, FLÁVIA V. ; Kuca, Kamil ; POLISEL, DANIEL A. ; DA CUNHA, ELAINE F. F. ; Ramalho, Teodorico C. . Trends in the Recent Patent Literature on Cholinesterase Reactivators (2016-2019). BIOMOLECULES , v. 10, p. 436, 2020. [CrossRef]
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538. FERNANDES, ÍTALO ANTÔNIO ; BRAGA RESENDE, DÉBORAH ; Ramalho, Teodorico Castro ; Kuca, Kamil ; DA CUNHA, ELAINE FONTES FERREIRA . Theoretical Studies Aimed at Finding FLT3 Inhibitors and a Promising Compound and Molecular Pattern with Dual Aurora B/FLT3 Activity. MOLECULES , v. 25, p. 1726, 2020. [CrossRef]
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537. BRAGA, LETÍCIA S. ; SILVA, ÉRIKA F. ; MANCINI, DAIANA T. ; DA ROCHA, EDUARDO P. ; DA CUNHA, ELAINE F. F. ; Ramalho, Teodorico C. . Detection of Chemical Weapon Agents Using Spectroscopic Probes: A Computational Study. Journal of Chemistry , v. 2020, p. 1-11, 2020. [CrossRef]
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536. 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 in silico reactivation of acetylcholinesterase inhibited by nerve agents and pesticides. Toxin Reviews , v. 39, p. 157-166, 2020. [CrossRef]
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535. 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. [CrossRef]
534. BROGI, S. ; RAMALHO, T. C. ; Kuca, K. ; MEDINA-FRANCO, J. L. ; VALKO, M. . Editorial: In silico Methods for Drug Design and Discovery. Frontiers in Chemistry , v. 8, p. 612, 2020. [CrossRef]
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533. BRETZ, RAPHAEL RESENDE ; DE CASTRO, ALEXANDRE A. ; LARA FERREIRA, IGOR F. ; Ramalho, Teodorico C. ; SILVA, MARIA CRISTINA . Experimental and theoretical affinity and catalysis studies between halogenated phenols and peroxidases: Understanding the bioremediation potential. ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY , v. 202, p. 110895-110904, 2020. [CrossRef]
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532. DARÉ, JOYCE K. ; RAMALHO, T. C. ; FREITAS, M. P. . Conformational fingerprints in the modeling performance of MIA-QSAR: A case for SARS-CoV protease inhibitors. MOLECULAR SIMULATION , v. 46, p. 1055-1061, 2020. [CrossRef]
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531. 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. [CrossRef]
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530. GONÇALVES, MATEUS AQUINO ; Ramalho, Teodorico Castro . Relaxation parameters of water molecules coordinated with Gd(III) complexes and hybrid materials based on δ-FeOOH (100) nanoparticles: A theoretical study of hyperfine inter-actions for CAs in MRI. Eclética Química Journal, v. 45, p. 12-20, 2020. [CrossRef]
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529. SILVA, DANIELA RODRIGUES ; ZEOLY, LUCAS A. ; CORMANICH, RODRIGO A. ; FONSECA GUERRA, CÉLIA ; FREITAS, MATHEUS P . Evaluation of the Alicyclic Gauche Effect in 2-Fluorocyclohexanone Analogs: a Combined NMR and DFT Study. EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, v. 2020, p. 884-890, 2020. [CrossRef]
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528. MARTINS, F. A. ; FREITAS, M. P. . Bioconformational modulation of a thymidine kinase enzyme ligand through F¿HO intramolecular hydrogen bond. JOURNAL OF MOLECULAR GRAPHICS & MODELLING, v. 97, p. 107545, 2020. [CrossRef]
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527. MARTINS, F. A. ; DARE, J. K. ; FREITAS, M. P. . Theoretical study of fuorinated bioisosteres of organochlorine compounds as effective and eco-friendly pesticides. ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY, v. 199, p. 110679, 2020. [CrossRef]
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526. SILVA, D. R. ; DARE, J. K. ; FREITAS, M. P. . Conformational preferences of fluorine-containing agrochemicals and their implications for lipophilicity prediction. Beilstein Journal of Organic Chemistry, v. 16, p. 2469-2476, 2020. [CrossRef]
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525. RODRIGUES SILVA, DANIELA ; DE AZEVEDO SANTOS, LUCAS ; DE FREITAS, MATHEUS PUGGINA ; FONSECA GUERRA, CÉLIA ; HAMLIN, TREVOR A. . Nature and Strength of Lewis Acid/Base Interaction in Boron and Nitrogen Trihalides. Chemistry-An Asian Journal, v. 15, p. 4043-4054, 2020. [CrossRef]
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