Publications | 2019-2016

524. XAVIER, L. P. S. ; DIAS, A. C. ; BAETA, B. E. L. ; Santos, L.A. ; Ramalho, Teodorico de Castro ; AQUINO, S. F. ; Silva, A.C. . Experimental and theoretical studies of solvent polarity influence on the preparation of molecularly imprinted polymers for the removal of estradiol from water. NEW JOURNAL OF CHEMISTRY, v. 43, p. 1775-1784, 2019. [CrossRef]

523. ALMEIDA BATISTA, SABRINA A. ; VANDRESEN, FÁBIO ; FALZIROLLI, HUGO ; BRITTA, ELIZANDRA ; DE OLIVEIRA, DIOGO N. ; CATHARINO, RODRIGO R. ; GONÇALVES, MATEUS A. ; Ramalho, Teodorico C. ; LA PORTA, FELIPE A. ; NAKAMURA, CELSO V. ; DA SILVA, CLEUZA C. . Synthesis and comparison of antileishmanial and cytotoxic activities of S-(−)-limonene benzaldehyde thiosemicarbazones with their R-(+)-analogues. JOURNAL OF MOLECULAR STRUCTURE, v. 1179, p. 252-262, 2019. [CrossRef]

522. LINO, J. B. R. ; Ramalho., T. C. . Exploring Through-Space Spin-Spin Couplings for Quantum Information Processing: Facing the Challenge of Coherence Time and Control Quantum States. JOURNAL OF PHYSICAL CHEMISTRY A, v. 123, p. 1372-1379, 2019. [CrossRef]

521. André Luis Souza dos Santos ; CASTRO, A. A. ; Ramalho., T. C. . Anti-Virulence Strategy against the Multidrug-Resistant Bacterial Pathogen Pseudomonas aeruginosa: Pseudolysin (Elastase B) as a Potential Druggable Target. CURRENT PROTEIN & PEPTIDE SCIENCE, v. 17, p. 471-487, 2019. [CrossRef]

520. NOGUEIRA, F. G. E. ; LACERDA, L. C. T. ; PIRES, M. S. ; Ramalho., T. C. . Zn-doped Nb2O5 photocatalysts driven by visible-light: An experimental and theoretical study. MATERIALS CHEMISTRY AND PHYSICS, v. 228, p. 160-167, 2019. [CrossRef]

519. Kuca, K. ; NEPOVIMOVA, E. ; SOUZA, F. R. ; FRANCA, T. C. C. ; Ramalho., T. C. ; MUSILEK, KAMIL . Experimental hydrophilic reactivator: bisoxime with three positive charges. CHEMICAL PAPERS (ONLINE), v. 73, p. 777-782, 2019. [CrossRef]

518. ROSA, I. A. ; GIACOPPO, J. O. S. ; CUNHA, E. F. F. ; FERNANDES, ÍTALO ANTÔNIO ; HORVATH, R. O. ; IONTA, M. ; SANTOS, M. H. ; RAMALHO, T. C. . Structure-Based Virtual Screening and Synthesis of Mn2+ Complexes of Benzothiazole Derivatives for Designing New MRI Probes. ChemistrySelect, v. 4, p. 3118-3122, 2019. [CrossRef]

517. GONÇALVES, MATEUS A. ; SANTOS, LIZANDRO S. ; PEIXOTO, FERNANDO C. ; Ramalho, Teodorico C. . NMR relaxation and relaxivity parameters of MRI probes revealed by optimal wavelet signal compression of molecular dynamics simulations. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, v. 119, p. e25896, 2019. [CrossRef]

516. 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. [CrossRef]

515. CUYA, T. ; GONCALVES, A. S. ; SILVA, J. A. V. ; RAMALHO, T. C. ; Kuca, K. ; FRANCA, T. C. C. . The role of the oximes HI-6 and HS-6 inside human acetylcholinesterase inhibited with nerve agents: A computational study.. Journal of Biomolecular Structure and Dynamics, v. 36, p. 3444-3452, 2018. [CrossRef]

514. TAVARES, T. S. ; TORRES, J. A. ; SILVA, MARIA CRISTINA ; NOGUEIRA, F. G. E. ; Silva, A.C. ; Ramalho, Teodorico De Castro . Soybean peroxidase immobilized on δ-FeOOH as new magnetically recyclable biocatalyst for removal of ferulic acid. BIOPROCESS AND BIOSYSTEMS ENGINEERING, v. 41, p. 97-106, 2018. [CrossRef]

513. TERRA, B. S. ; SILVA, P. H. C. ; TRAMARIN, A. ; FRANCO, L. L. ; CUNHA, E. F. F. ; MACEDO, F. ; RAMALHO, T. C. ; BARTOLINI, M. ; BOLOGNESI, M. L. ; FATIMA, A. . Two novel donepezil-lipoic acid hybrids: synthesis, anticholinesterase and antioxidant activities and theoretical studies. JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY, v. 29, p. 738-747, 2018. [CrossRef]

512. DA SILVA, MILENE LOPES ; TEIXEIRA, RÓBSON RICARDO ; SANTOS, LUCAS DE AZEVEDO ; MARTINS, FELIPE TERRA ; Ramalho, Teodorico Castro . Structural Analysis of Two Tetraketones and Theoretical Investigation of the Reactions Involved in their Preparation. JOURNAL OF MOLECULAR STRUCTURE, v. 1156, p. 700-711, 2018. [CrossRef]

511. SILLA, JOSUÉ M ; ANDRADE, L. A. F. ; FREITAS, M. P. . Influence of stereoelectronic effects on the spin-spin coupling constant in fluorinated heterocyclic compounds. MAGNETIC RESONANCE IN CHEMISTRY, 2019. [CrossRef]

510. SILVA, D. R. ; SILLA, J. M. ; SANTOS, L. A. ; da CUNHA, E. F. F. ; FREITAS, M. P. . The role of intramolecular interactions on the bioactive conformation of epinephrine. Molecular Informatics, 2019.[CrossRef]

509. DARÉ, JOYCE K. ; Ramalho, Teodorico C. ; Freitas, Matheus P. . 3D perspective into MIA-QSAR: A case for anti-HCV agents. Chemical Biology & Drug Design, 2019. [CrossRef]

508. SILLA, JOSUÉ M. ; Freitas, Matheus P. . Tautomerism and conformational analysis in 3-fluoropiperidin-2-one inform on F···HO intramolecular hydrogen bond. JOURNAL OF FLUORINE CHEMISTRY, v. 217, p. 8-12, 2019. [CrossRef]

507. ANDRADE, LAIZE A.F. ; SILLA, JOSUÉ M. ; Freitas, Matheus P. . An anomalous effect of fluorine on the conformational equilibrium of 2-fluorocyclohexane-1,3-dione. TETRAHEDRON LETTERS, v. 60, p. 355-357, 2019. [CrossRef]

506. ANDRADE, L. A. F. ; ZEOLY, L. A. ; CORMANICH, R. A. ; FREITAS, M. P. . Conformational signature of Ishikawa´s reagent using NMR information from diastereotopic fluorines. Beilstein Journal of Organic Chemistry, v. 15, p. 506-512, 2019.[CrossRef]

505. REZENDE, F. M. P. ; FREITAS, M. P. ; RAMALHO, T. C. . The Perlin Effect in 2-halocyclohexanones and 2- halocyclohexanethiones. Computational and Theoretical Chemistry, p. 28-31, 2019.[CrossRef]

Year 2018

504. 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.[CrossRef]

503. CUYA, T. ; GONCALVES, A. S. ; SILVA, J. A. V. ; RAMALHO, T. C. ; Kuca, K. ; FRANCA, T. C. C. . The role of the oximes HI-6 and HS-6 inside human acetylcholinesterase inhibited with nerve agents: A computational study.. Journal of Biomolecular Structure and Dynamics, v. 36, p. 3444-3452, 2018.[CrossRef]

502. TAVARES, T. S. ; TORRES, J. A. ; SILVA, MARIA CRISTINA ; NOGUEIRA, F. G. E. ; Silva, A.C. ; Ramalho, Teodorico De Castro . Soybean peroxidase immobilized on δ-FeOOH as new magnetically recyclable biocatalyst for removal of ferulic acid. BIOPROCESS AND BIOSYSTEMS ENGINEERING, v. 41, p. 97-106, 2018.[CrossRef]

501. TERRA, B. S. ; SILVA, P. H. C. ; TRAMARIN, A. ; FRANCO, L. L. ; CUNHA, E. F. F. ; MACEDO, F. ; RAMALHO, T. C. ; BARTOLINI, M. ; BOLOGNESI, M. L. ; FATIMA, A. . Two novel donepezil-lipoic acid hybrids: synthesis, anticholinesterase and antioxidant activities and theoretical studies. JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY, v. 29, p. 738-747, 2018.[CrossRef]

500. DA SILVA, MILENE LOPES ; TEIXEIRA, RÓBSON RICARDO ; SANTOS, LUCAS DE AZEVEDO ; MARTINS, FELIPE TERRA ; Ramalho, Teodorico Castro . Structural Analysis of Two Tetraketones and Theoretical Investigation of the Reactions Involved in their Preparation. JOURNAL OF MOLECULAR STRUCTURE, v. 1156, p. 700-711, 2018.[CrossRef]

499. 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.[CrossRef]

498. SANTOS-GARCIA, LETÍCIA ; SILVA, DANIELA ; ASSIS, LETÍCIA ; DE ASSIS, TAMIRIS ; GAJO, GIOVANNA ; FERNANDES, ÍTALO ANTÔNIO ; Ramalho, Teodorico ; DA CUNHA, ELAINE . Design of Novel N-Miristoiltransferase Inhibitors of Leishmania donovani Using Four-Dimensional Quantitative Structure-Activity Relationship Analysis. JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY, v. 29, p. 1440-1454, 2018. [CrossRef]

497. Kuca, Kamil ; MUSILEK, KAMIL ; JUN, DANIEL ; ZDAROVA-KARASOVA, JANA ; NEPOVIMOVA, EUGENIE ; SOUKUP, ONDREJ ; HRABINOVA, MARTINA ; MIKLER, JOHN ; Franca, Tanos C. C. ; DA CUNHA, ELAINE F. F. ; DE CASTRO, ALEXANDRE A. ; VALIS, MARTIN ; Ramalho, Teodorico C. . A newly developed oxime K203 is the most effective reactivator of tabun-inhibited acetylcholinesterase. BMC Pharmacology & Toxicology, v. 19, p. 1-8, 2018.[CrossRef]

496. PEREIRA-MAIA, E. C. ; SOUZA, I. P. ; NUNES, K. J. R. C. ; CASTRO, A. A. ; Ramalho., T. C. ; Duarte, H.A. ; OLIVEIRA, L. C. A. . Peroxoniobium inhibits leukemia cell growth. RSC Advances, v. 8, p. 10310-10313, 2018. [CrossRef]

495. REZENDE, F. M. P. ; FREITAS, M. P. ; Ramalho., T. C. . Probing long-range spin-spin coupling constants in 2-halo-substituted cyclohexanones and cyclohexanethiones: the role of solvent and stereoelectronic effects. MAGNETIC RESONANCE IN CHEMISTRY, v. 56, p. 810-816, 2018.[CrossRef]

494. V. SOARES, FLÁVIA ; CASTRO, A. A. ; PEREIRA, A. F. ; LEAL, D. ; Mancini, D.T. ; KREJCAR, O. ; RAMALHO, T. C. ; CUNHA, E. F. F. ; Kuca, K. . Theoretical Studies Applied to the Evaluation of the DFPase Bioremediation Potential against Chemical Warfare Agents Intoxication. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, v. 19, p. 1257, 2018.[CrossRef]

493. Kuca, K. ; JUN, D. ; Lucie Junova ; MUSILEK, K. ; SILVA, J. A. V. ; Ramalho., T. C. ; WU, Q. ; FRANCA, T. C. . Synthesis, biological evaluation and docking studies of novel bisquaternary aldoxime reactivators on acetylcholinesterase and butyrylcholinesterase inhibited by paraoxon. MOLECULES, v. 23, p. 1103-1115, 2018.[CrossRef]

492. FRANCO, J. H. ; SILVA, B. F. ; DIAS, E. F. G. ; CASTRO, A. A. ; Ramalho., T. C. ; ZANONI, M. V. B. . Influence of auxochrome group in disperse dyes bearing azo groups as chromophore center in the biotransformation and molecular docking prediction by reductase enzyme: Implications and assessment for environmental toxicity of xenobiotics. ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY, v. 160, p. 114-126, 2018. [CrossRef]

491. PARDO, O. H. ; ROJAS, H. A. ; Ramalho., T. C. ; AFONSO, C. A. ; ROMANELLI, G. P. ; MARTINEZ, J. J. . Etherification of Hydroxymethylfurfural with Preyssler Heteropolyacids Immobilized on Magnetic Composites. ChemistrySelect, v. 3, p. 5526-5533, 2018.[CrossRef]

490. MAIA, N. L. ; BARROS, M. ; OLIVEIRA, L. L. ; CARDOSO, S. A. ; SANTOS, M. H. ; Ramalho., T. C. ; CUNHA, E. F. F. ; MOREIRA, M. A. S. ; PIERI, F. A. . Synergism of Plant Compound With Traditional Antimicrobials Against Streptococcus spp. Isolated From Bovine Mastitis. Frontiers in Microbiology, v. 9, p. 1203, 2018. [CrossRef]

489. CASTRO, A. A. ; CUNHA, E. F. F. ; PEREIRA, A. F. ; V. SOARES, FLÁVIA ; LEAL, D. ; Kuca, K. ; Ramalho., T. C. . Insights into the Drug Repositioning Applied to the Alzheimer's Disease Treatment and Future Perspectives. Current Alzheimer Research, v. 15, p. 1171-1178, 2018.[CrossRef]

488. FRANCO, J. H. ; SILVA, B. F. ; DIAS, E. F. G. ; CASTRO, A. A. ; Ramalho., T. C. ; ZANONI, M. V. B. . Biotransformation of disperse dyes using nitroreductase immobilized on magnetic particles modified with tosyl group: Identification of products by LC-MS-MS and theoretical studies conducted with DNA. ENVIRONMENTAL POLLUTION, v. 242, p. 863-871, 2018.[CrossRef]

487. Ramalho., T. C.; CASTRO, A. A. ; TAVARES, T. S. ; SILVA, MARIA CRISTINA ; CESAR, P. H. ; DOS SANTOS, LUCAS ; CUNHA, EFF ; NEPOVIMOVA, E. ; Kuca, K. . Insights into the Pharmaceuticals and Mechanisms of Neurological Orphan Diseases: Current Status and Future Expectations. PROGRESS IN NEUROBIOLOGY, v. 169, p. 135-157, 2018.[CrossRef]

486. Kuca, Kamil ; MUSILEK, K. ; JUN, D. ; PEJCHAL, J. ; KREJCAR, O. ; LOPES, R. O. ; PENHAKER, M. ; WU, Q. ; RAMALHO, T. C. ; França TCC ; NEPOVIMOVA, E. ; SOUKUP, O. . Oxime K033 - Reactivation activity of cholinesterases inhibited by various nerve agents and organophosphorus pesticides. Letters in Drug Design & Discovery, v. 15, p. 1124-1130, 2018.[CrossRef]

485. 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. [CrossRef]

484. LINO, J. B. R. ; Ramalho., T. C. . Quantum Information and Nuclear Magnetic Resonance Parameters. REVISTA VIRTUAL DE QUÍMICA, v. 10, p. 940-962, 2018.[CrossRef]

483. 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 480CESAR . Electrocatalytic performance of different cobalt molybdate structures for the water oxidation in alkaline media. CRYSTENGCOMM, v. 20, p. 5592-5601, 2018. [CrossRef]

482. 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. [CrossRef]

481. ASSIS, L. C. ; PRANDI, I. G. ; CASTRO, A. A. ; Ramalho., T. C. ; CUNHA, E. F. F. . Interactions of cantharidin-like inhibitors with human protein phosphatase-5 in a Mg2+ system: molecular dynamics and quantum calculations. JOURNAL OF MOLECULAR MODELING, v. 24, p. 303-310, 2018.[CrossRef]

480. SILVA, T. C. ; PIRES, M. S. ; CASTRO, A. A. ; LACERDA, L. C. T. ; ROCHA, M. V. ; Ramalho., T. C. . Structure and bonding in NbX5 X = (F, Cl, Br and I) complexes: a molecular orbital perspective in the C-H bond activation. THEORETICAL CHEMISTRY ACCOUNTS, v. 137, p. 146-159, 2018. [CrossRef]

479. CARDOSO'GAJO, GIOVANNA ; RODRIGUES'SILVA, DANIELA ; BARIGYE, STEPHEN J. ; DA'CUNHA, ELAINE FONTES FERREIRA . Multi-Objective Optimization of Benzamide Derivatives as Rho Kinase Inhibitors. Molecular Informatics, v. 37, p. 1700080, 2018.[CrossRef]

478. FERNANDES, ITALO ; ASSIS, TAMIRIS ; ROSA, ISAEL ; DA CUNHA, ELAINE . Indolin-2-one Derivatives: Theoretical Studies Aimed at Finding More Potent Aurora B Kinase Inhibitors. Letters in Drug Design & Discovery, v. 15, p. 138-152, 2018.[CrossRef]

477. BARIGYE, S. J. ; FREITAS, M. P. ; AUSINA, P. ; ZANCAN, P. ; SOLA-PENNA, M. ; CASTILLO-GARIT, J. A. . Discrete Fourier Transform based Multivariate Image Analysis: Application to Modeling Aromatase Inhibitory Activity.. ACS Combinatorial Science, v. 20, p. 75-81, 2018. [CrossRef]

476. MARTINS, F. A. ; ZEOLY, L. A. ; CORMANICH, R. A. ; FREITAS, M. P. . Solution conformations for the flexible 1-chloro-1,1-difluoro-2-pentanol unveiled using multinuclear magnetic resonance. TETRAHEDRON, v. 74, p. 880-883, 2018. [CrossRef]

476. SANTOS-GARCIA, LETÍCIA ; SILVA, DANIELA ; ASSIS, LETÍCIA ; DE ASSIS, TAMIRIS ; GAJO, GIOVANNA ; FERNANDES, ÍTALO ANTÔNIO ; Ramalho, Teodorico ; DA CUNHA, ELAINE . Design of Novel N-Miristoiltransferase Inhibitors of Leishmania donovani Using Four-Dimensional Quantitative Structure-Activity Relationship Analysis. JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY, 2018. [CrossRef]

475. 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. [CrossRef]

474. TAVARES, T. S. ; TORRES, J. A. ; SILVA, MARIA CRISTINA ; NOGUEIRA, F. G. E. ; Silva, A.C. ; Ramalho, Teodorico De Castro . Soybean peroxidase immobilized on δ-FeOOH as new magnetically recyclable biocatalyst for removal of ferulic acid. BIOPROCESS AND BIOSYSTEMS ENGINEERING, v. 41, p. 97-106, 2018. [CrossRef]

473. TERRA, B. S. ; SILVA, P. H. C. ; TRAMARIN, A. ; FRANCO, L. L. ; CUNHA, E. F. F. ; MACEDO, F. ; RAMALHO, T. C. ; BARTOLINI, M. ; BOLOGNESI, M. L. ; FATIMA, A. . Two novel donepezil-lipoic acid hybrids: synthesis, anticholinesterase and antioxidant activities and theoretical studies. JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY, v. 29, p. 738-747, 2018. [CrossRef]

472. DA SILVA, MILENE LOPES ; TEIXEIRA, RÓBSON RICARDO ; SANTOS, LUCAS DE AZEVEDO ; MARTINS, FELIPE TERRA ; Ramalho, Teodorico Castro . Structural Analysis of Two Tetraketones and Theoretical Investigation of the Reactions Involved in their Preparation. JOURNAL OF MOLECULAR STRUCTURE, v. 1156, p. 700-711, 2018. [CrossRef]

471. 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. [CrossRef]

470. NUNES, C. A. ; SOUZA, V. R. ; PINHEIRO, A. C. M. ; RODRIGUES, J. F. ; FREITAS, M. P. ; BASTOS, S. C. . Prediction of consumer acceptance in some thermoprocessed food by physical measurements and multivariate modeling. Journal of Food Processing and Preservation, v. e13178, p. e13178, 2017. [CrossRef]

469. DARE, J. K. ; BARIGYE, S. J. ; FREITAS, M. P. . Multi-Objective Modeling of Herbicidal Activity from an Environmentally Friendly Perspective. International Journal of quantitative structure-property Relationships, v. 6, p. 16-26, 2017.

468. DUARTE, M. H. ; FREITAS, M. P. ; NUNES, C. A. . QSPR modeling is able to predict retention times of fatty acids using simple molecular descriptors. International Journal of Quantitative Structure-Property Relationships, v. 2, p. 35-44, 2017.

467. SOUZA, F. R. ; GUIMARAES, A. P. ; GUIZADO, T. C. ; FREITAS, M. P. ; GONCALVES, A. S. ; FORGIONE, P. ; FRANCA, T. C. C. . Analysis of Coxiela burnetti dihydrofolate reductase via in silico docking with inhibitors and molecular dynamics simulation. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, v. 35, p. 2975-2986, 2017. [CrossRef]

466. MOTA, E. G. ; DUARTE, M. H. ; BARIGYE, S. J. ; RAMALHO, T. C. ; FREITAS, M. P. . Exploring MIA-QSPR's for the modeling of biomagnification factors of aromatic organochlorine pollutants. Ecotoxicology and Environmental Safety, v. 135, p. 130-136, 2017. [CrossRef]

465. BORGES, C. N. ; BARIGYE, S. J. ; FREITAS, M. P. . Towards molecular design using 2D-molecular contour maps obtained from PLS regression coefficients. MOLECULAR PHYSICS, v. 115, p. 3044-3050, 2017. [CrossRef]

464. DARE, J. K. ; SILVA, C. F. ; FREITAS, M. P. . Revealing chemophoric sites in organophosphorus insecticides through the MIA-QSPR modeling of soil sorption data. ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY, v. 144, p. 560-563, 2017. [CrossRef]

463. SILLA, J. M. ; FREITAS, M. P. . The mutual effect of a carbonyl polar bond and an endocyclic oxygen on the coupling constant of fluorinated six-membered rings. MAGNETIC RESONANCE IN CHEMISTRY, v. 55, p. 1079-1083, 2017. [CrossRef]

462. ANDRADE, L. A. F. ; FREITAS, M. P. . Not all third-row elements experience the fluorine gauche effect: beta-fluorinated organophosphorus compounds. NEW JOURNAL OF CHEMISTRY, v. 41, p. 11672-11678, 2017. [CrossRef]

461. ANDRADE, LAIZE A. F. ; SILLA, J. M. ; MENDONCA, J. G. P. ; FREITAS, M. P. . DFT study on the complexation of anions with 1,4,7,10,13,16-hexaazacyclooctodeca-2,5,8,11,14,17-hexaene. JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY, v. 89, p. 273-280, 2017. [CrossRef]

460. MARTINS, F. A. ; SILLA, J. M. ; FREITAS, M. P. . Conformational impact of structural modifications in 2-fluorocyclohexanone. Beilstein Journal of Organic Chemistry, v. 13, p. 1781-1787, 2017. [CrossRef]

459. SILLA, J. M. ; SILVA, D. R. ; FREITAS, M. P. . Theoretical Study on the Conformational Bioeffect of the Fluorination of Acetylcholine. Molecular Informatics, v. 36, p. 1700084, 2017. [CrossRef]

458. MARTINS, F. A. ; SILLA, J. M. ; FREITAS, M. P. . Theoretical study on the anomeric effect in α-substituted tetrahydropyrans and piperidines. CARBOHYDRATE RESEARCH, p. 29-35, 2017. [CrossRef]

457. ANDRADE, L. A. F. ; SILLA, JOSUÉ M. ; CORMANICH, RODRIGO A ; FREITAS, M. P. . Infrared Fingerprints of → σ* Hyperconjugation in Hydrazides. JOURNAL OF ORGANIC CHEMISTRY, v. 82, p. 12181-12187, 2017. [CrossRef]

456. FREITAS, M. R. ; MATIAS, S. V. B. G. ; MACEDO, R. L. G. ; VENTURIN, N. ; FREITAS, M. P. . Environmental perception and activities in environmental education based on socio-ecological resilience. Ambiente & Educação (FURG), v. 22, p. 314-322, 2017. [CrossRef]

455. CARDOSO'GAJO, GIOVANNA ; RODRIGUES'SILVA, DANIELA ; BARIGYE, STEPHEN J. ; DA'CUNHA, ELAINE FONTES FERREIRA . Multi-Objective Optimization of Benzamide Derivatives as Rho Kinase Inhibitors. Molecular Informatics, v. 36, p. 1700080-1700094, 2017. [CrossRef]

454. Milene Lopes da Silvaa ; TEIXEIRA, R. R. ; SANTOS, LUCAS AZEVEDO ; MARTINS, F. T. ; Ramalho TC . Synthesis and special characterization through X-ray analysis of 1,8-dioxooctahydroxanthenes. Arabian Journal of Chemistry, 2017. [CrossRef]

453. CUYA, T. ; GONCALVES, A. S. ; SILVA, J. A. V. ; RAMALHO, T. C. ; Kuca, K. ; FRANCA, T. C. C. . The role of the oximes HI-6 and HS-6 inside human acetylcholinesterase inhibited with nerve agents: A computational study.. Journal of Biomolecular Structure and Dynamics, 2017. [CrossRef]

452. LIMA, W. E. A. ; FRANCA, T. C. C. ; RAMALHO, T. C. . Mechanistic studies of new oximes reactivators of human butiryl cholinesterase inhibited by cyclosarin and sarin. Journal of Biomolecular Structure & Dynamics, v. 35, p. 1272-1282, 2017. [CrossRef]

451. ROCHA, MARCUS V.J. ; SMITS, NICOLE W.G. ; WOLTERS, LANDO P. ; CÓZAR, ABEL DE ; GUERRA, CÉLIA FONSECA ; Ramalho, Teodorico C. ; BICKELHAUPT, F. MATTHIAS . Asymmetric Identity SN2 Transition States: Nucleophilic Substitution at α-Substituted Carbon and Silicon Centers. INTERNATIONAL JOURNAL OF MASS SPECTROMETRY (PRINT), v. 413, p. 85-91, 2017. [CrossRef]

450. GIACOPPO, J. O. S. ; CARREGAL, J. B. ; C. JUNIOR, M. ; CUNHA, EFF ; RAMALHO, T. C. . Towards the understanding of tetrahydroquinolines action in : larvicide or adulticide?. Molecular Simulation (Print), v. 43, p. 121-133, 2017. [CrossRef]

449. MOTA, E. G. ; DUARTE, M. H. ; BARIGYE, S. J. ; RAMALHO, T. C. . Exploring MIA-QSPR´s for the modeling of biomagnification factors of aromatic organochlorine pollutants. Ecotoxicology and Environmental Safety, v. 135, p. 130-136, 2017. [CrossRef]

448. GONCALVES, M. A. ; Lizandro S. Santos ; Diego M. Prata ; PEIXOTO, FERNANDO C. ; CUNHA, E. F. F. ; RAMALHO, T. C. . Optimal wavelet signal compression as an efficient alternative to investigate molecular dynamics simulations: application to thermal and solvent effects of MRI probes. Theoretical Chemistry Accounts (Print), v. 136, p. 15, 2017. [CrossRef]

447. ROSA, ISAEL A. ; DE ALMEIDA, LETÍCIA ; ALVES, KARINA F. ; MARQUES, MARCOS J. ; FREGNAN, ANTÔNIO M. ; SILVA, CLAUDINEI A. ; GIACOPPO, JULIANA O. S. ; Ramalho, Teodorico C. ; CARVALHO, DIOGO T. ; DOS SANTOS, MARCELO H. . Synthesis and in vitro evaluation of leishmanicidal activity of 7-hydroxy-4-phenylcoumarin derivatives. Medicinal Chemistry Research (Print), v. 26, p. 131-139, 2017. [CrossRef]

446. 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. [CrossRef]

445. SANTOS, LUCAS AZEVEDO ; DA CUNHA, ELAINE FONTES FERREIRA ; Ramalho, Teodorico Castro . Towards the Classical Description of Halogen Bonds: A Quantum Based Generalized Empirical Potential for F, Cl and Br. The Journal of Physical Chemistry. A, v. 121, p. 2442-2451, 2017. [CrossRef]

444. A. DE CASTRO, ALEXANDRE ; C. ASSIS, LETÍCIA ; R. SILVA, DANIELA ; CORRÊA, SILVIANA ; M. ASSIS, TAMIRIS ; C. GAJO, GIOVANNA ; V. SOARES, FLÁVIA . Computational enzymology for degradation of chemical warfare agents: promising technologies for remediation processes. AIMS Microbiology, v. 3, p. 108-135, 2017. [CrossRef]

443. PEREIRA, B. T. L. ; SILVA, E. F. ; GONCALVES, M. A. ; Mancini, D.T. ; RAMALHO, T. C. . Exploring EPR Parameters of 99 Tc Complexes for Designing New MRI Probes: Coordination Environment, Solvent, and Thermal Effects on the Spectroscopic Properties. Journal of Chemistry, v. 2017, p. 1-8, 2017. [CrossRef]

442. LINO, J. B. R. ; ROCHA, E. P. ; RAMALHO, T. C. . The Value of NMR Parameters and DFT Calculations for Quantum Information Processing Utilizing Phosphorus Heterocycles. JOURNAL OF PHYSICAL CHEMISTRY A, v. 121, p. 4486-4495, 2017. [CrossRef]

441. FERREIRA DA CUNHA, ELAINE FONTES ; SILVA, DANIELA RODRIGUES ; SANTOS-GARCIA, LETÍCIA ; ASSIS, LETÍCIA CRISTINA ; MARIA DE ASSIS, TAMIRIS ; GAJO, GIOVANNA CARDOSO ; Ramalho, Teodorico Castro . QSPR Models of β-dihydroagarofuran Derivatives. International Journal of Quantitative Structure-Property Relationships, v. 2, p. 1-15, 2017. [CrossRef]

440. RAMALHO, T. C.; CASTRO, A. A. . Promising Technologies for Remediation of warfare Nerve Agents and Pesticides: Biodegradation and Non-Biological Applications. Current Trends in Biomedical Engineering & Biosciences, v. 3, p. 555616-2017, 2017. [CrossRef]

439. 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. [CrossRef]

438. SILVA, TELLES CARDOSO ; DE ALMEIDA, KATIA JÚLIA ; DOS SANTOS PIRES, MAÍRA ; DE CASTRO, ALEXANDRE ALVES ; GONÇALVES, MATEUS AQUINO ; DA CUNHA, ELAINE FONTES FERREIRA ; Ramalho, Teodorico Castro . Theoretical structural and electronic analyses with emphasis on the reactivity of iron oxide prototypes in methane C-H bond activation. Reaction Kinetics Mechanisms and Catalysis, v. 120, p. 195-208, 2017. [CrossRef]

437. MARTÍNEZ, JOSÉ J. ; SILVA, LEONARDO ; ROJAS, HUGO A. ; ROMANELLI, GUSTAVO P. ; SANTOS, LUCAS A. ; Ramalho, Teodorico C. ; BRIJALDO, MARÍA H. ; PASSOS, FABIO B. . Reductive amination of levulinic acid to different pyrrolidones on Ir/SiO 2 -SO 3 H: Elucidation of reaction mechanism. CATALYSIS TODAY, v. 296C, p. 118-126, 2017. [CrossRef]

436. GONCALVES, M. A. ; RAMALHO, T. C. . Contrast Agents for Magnetic Resonance Imaging: A Review. REVISTA VIRTUAL DE QUÍMICA, v. 9, p. 1511-1524, 2017. [CrossRef]

435. GONÇALVES, MATEUS AQUINO ; Lizandro S. Santos ; PEIXOTO, FERNANDO C. ; CUNHA, EFF ; SILVA, TELLES CARDOSO ; Ramalho, Teodorico Castro . Comparing Structure and Dynamics of Solvation of Different Iron Oxide Phases for Enhanced Magnetic Resonance Imaging. ChemistrySelect, v. 2, p. 10136-10142, 2017. [CrossRef]

434. CASTRO, A. A. ; PRANDI, I. G. ; Kuca, K. ; Ramalho TC . Organophosphorus degrading enzymes: Molecular basis and perspectives for enzymatic bioremediation of agrochemicals. CIENCIA E AGROTECNOLOGIA, v. 41, p. 471-482, 2017.

434. 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. [CrossRef]

433. ROCHA, M. V. ; DE CARVALHO, H.W.P. ; SARMENTO, V. H. V. ; CRAIEVICH, A. F. ;RAMALHO, T. C.. STRUCTURAL CHARACTERIZATION, THERMAL PROPERTIES, AND DENSITY FUNCTIONAL THEORY STUDIES OF PMMA-MAGHEMITE HYBRID MATERIAL. POLYMER COMPOSITES, V. 37, P. 51-60, 2016. [CrossRef]

432. PEREIRA, D. H. ; PORTA, F. L. ; SANTIAGO, R. T. ; GARCIA, D. R. ;RAMALHO, T. C.. NEW PERSPECTIVES ON THE ROLE OF FRONTIER MOLECULAR ORBITALS IN THE STUDY OF CHEMICAL REACTIVITY: A REVIEW. REVISTA VIRTUAL DE QUÍMICA, V. 8, P. 425-453, 2016. [CrossRef]

431. ROCHA, E. P. ;RAMALHO, T. C.. INTRAMOLECULAR PROTON TRANSFER IN THE EXCITED STATE (ESIPT) PROCESS: APPLICATIONS IN FLUORESCENT PROBES. REVISTA VIRTUAL DE QUÍMICA, V. 8, P. 466-482, 2016. [CrossRef]

430. CORREA, S. ; LACERDA, L. C. T. ; PIRES, M. S. ; JULIACI ROCHA, MARCUS VINICIUS ; NOGUEIRA, F. G. E. ; SILVA, A. C. ; PEREIRA, M.C. ; BRITO, A. D. B. ; CUNHA, E. F. F. ;RAMALHO, T. C.. SYNTHESIS, STRUCTURAL CHARACTERIZATION, AND THERMAL PROPERTIES OF THE POLY(METHYLMETHACRYLATE)/Δ-FEOOH HYBRID MATERIAL: AN EXPERIMENTAL AND THEORETICAL STUDY. JOURNAL OF NANOMATERIALS (PRINT), V. 2016, P. 1-7, 2016. [CrossRef]

429. SILVA, T. C. ; ALMEIDA, K. J. ; NETO, J. L. ;DUARTE, H.A.;RAMALHO, T. C.METHANE C-H BOND ACTIVATION BY NIOBIUM OXIDES: THEORETICAL ANALYSES OF THE BONDING AND REACTIVITY PROPERTIES OF NBOM N+ (M = 1, 2; N = 0, 1, 2). JOURNAL OF ORGANOMETALLIC CHEMISTRY (PRINT), V. 802, P. 49-59, 2016. [CrossRef]

428. ROCHA, E. P. ;RAMALHO, T. C.. PROBING THE ESIPT PROCESS IN 2-AMINO-1,4-NAPHTHOQUINONE: THERMODYNAMICS PROPERTIES, SOLVENT EFFECT AND CHEMOMETRIC ANALYSIS. THEORETICAL CHEMISTRY ACCOUNTS (PRINT), V. 135, P. 39-50, 2016. [CrossRef]

427. FERREIRA, LAÍS O. ; LEMOS, ANA C. C. ; NOGUEIRA, FRANCISCO G. E. ; GUIMARAES, IARA R. ; GUERREIRO, MARIO C. ; ROCHA, MARCUS V. J. ; SAVEDRA, RANYLSON M. L. ; HAMMER, PETER ; BRITO, ANGELA D. B. ;DA CUNHA, ELAINE F. F.; SILVA, JOAQUIM P. ;RAMALHO, TEODORICO C.. DEGRADATION OF ORGANIC COMPOUNDS IN A FENTON SYSTEM BASED ON CHITOSAN/FE0/FE2O3 COMPOSITES: A THEORETICAL AND EXPERIMENTAL STUDY. JOURNAL OF THE IRANIAN CHEMICAL SOCIETY, V. 13, P. 377-386, 2016. [CrossRef]

426. SANTOS, J. A. N. ;RAMALHO, T. C.; SANTOS, M.H. ; PUZER, L. . THE NATURAL FLAVONE FUKUGETIN AS A MIXED-TYPE INHIBITOR FOR HUMAN TISSUE KALLIKREINS. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (PRINT), V. 26, P. 1485-1489, 2016. [CrossRef]

425. KUCA, K. ; MARESOVA, P. ; KORABECNY, J. ; NEPOVIMOVA, E. ; KLIMOVA, B. ; HONEGR, J. ;RAMALHO, T. C.; FRANCA, T. C. . CURRENT APPROACHES AGAINST ALZHEIMER'S DISEASE IN CLINICAL TRIALS. JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY (IMPRESSO), V. 27, P. 641-649, 2016. [CrossRef]

424. BERTOLI, A. C. ; GARCIA, J. S. ; TREVISAN, M. G. ;RAMALHO, T. C.; FREITAS, M. P. . INTERACTIONS FULVATE-METAL (ZN2+, CU2+ AND FE2+): THEORETICAL INVESTIGATION OF THERMODYNAMIC, STRUCTURAL AND SPECTROSCOPIC PROPERTIES. BIOMETALS (OXFORD), V. 29, P. 275-285, 2016. [CrossRef]

423. GUIMARÃES, KELLER G. ; DE FREITAS, ROSSIMIRIAM P. ; RUIZ, ANA L.T.G. ; FIORITO, GIOVANNA F. ; DE CARVALHO, JOÃO E. ; DA CUNHA, ELAINE F.F. ;RAMALHO, TEODORICO C.; ALVES, ROSEMEIRE B. SYNTHESIS, ANTIPROLIFERATIVE ACTIVITIES, AND COMPUTATIONAL EVALUATION OF NOVEL ISOCOUMARIN AND 3,4-DIHYDROISOCOUMARIN DERIVATIVES. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, V. 111, P. 103-113, 2016. [CrossRef]

422. SOUZA, EUGÊNIO F.;RAMALHO, T. C.;DE ALENCASTRO, RB. PERIODIC DFT STUDY ON THE ADSORPTION AND CATALYTIC DESULFURIZATION OF THIOPHENE OVER VC(001) AND VN(001) VIA HYDROGENATION AND DIRECT PATHWAYS. JOURNAL OF PHYSICAL CHEMISTRY. C, V. 120, P. 4881-4894, 2016. [CrossRef]

421. 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. [CrossRef]

420. DE ASSIS, TAMIRIS MARIA ; GAJO, GIOVANNA CARDOSO ; DE ASSIS, LETÍCIA CRISTINA ; GARCIA, LETÍCIA SANTOS ; SILVA, DANIELA RODRIGUES ;RAMALHO, TEODORICO CASTRO; DA CUNHA, ELAINE FONTES FERREIRA . QSAR MODELS GUIDED BY MOLECULAR DYNAMICS APPLIED TO HUMAN GLUCOKINASE ACTIVATORS. CHEMICAL BIOLOGY & DRUG DESIGN (PRINT), V. 87, P. 455-466, 2016. [CrossRef]

419. GAJO, GIOVANNA CARDOSO ; DE ASSIS, TAMIRIS MARIA ; ASSIS, LETÍCIA CRISTINA ;RAMALHO, TEODORICO CASTRO; DA CUNHA, ELAINE FONTES FERREIRA . QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP STUDIES FOR POTENTIAL RHO-ASSOCIATED PROTEIN KINASE INHIBITORS. JOURNAL OF CHEMISTRY, V. 2016, P. 1-12, 2016. [CrossRef]

418. LACERDA, L. C. T. ; PIRES, M. S. ; CORREA, S. ; OLIVEIRA, L.C.A. ;RAMALHO, T. C. OXIDATIVE DEHYDRATION REACTION OF GLYCEROL INTO ACRYLIC ACID: A FIRST-PRINCIPLES PREDICTION OF STRUCTURAL AND THERMODYNAMIC PARAMETERS OF A BIFUNCTIONAL CATALYST. CHEMICAL PHYSICS LETTERS (PRINT), V. 651, P. 161-167, 2016. [CrossRef]

417. 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. [CrossRef]

416. ROCHA, E. P.; CASTRO, A. A. ;RAMALHO, T. C.; CUNHA, EFF . INSIGHTS INTO THE VALUE OF STATISTICAL MODELS AND RELATIVISTIC EFFECTS FOR THE INVESTIGATION OF HALOGENATED DERIVATIVES OF FLUORESCENT PROBES. THEORETICAL CHEMISTRY ACCOUNTS (PRINT), V. 135, P. 135-144, 2016. [CrossRef]

415. E.A. DE LIMA, WILLIAN ; F. PEREIRA, ANDER ; A. DE CASTRO, ALEXANDRE ; F.F. DA CUNHA, ELAINE ;C. RAMALHO, TEODORICO. FLEXIBILITY IN THE MOLECULAR DESIGN OF ACETYLCHOLINESTERASE REACTIVATORS: PROBING REPRESENTATIVE CONFORMATIONS BY CHEMOMETRIC TECHNIQUES AND DOCKING/QM CALCULATIONS. LETTERS IN DRUG DESIGN & DISCOVERY, V. 13, P. 360-371, 2016. [CrossRef]

414. A. DE CASTRO, ALEXANDRE ; S. CAETANO, MELISSA ; C. SILVA, TELLES ; T. MANCINI, DAIANA ; PEREIRA ROCHA, EDUARDO ; F.F. DA CUNHA, ELAINE ;C. RAMALHO, TEODORICO. MOLECULAR DOCKING, METAL SUBSTITUTION AND HYDROLYSIS REACTION OF CHIRAL SUBSTRATES OF PHOSPHOTRIESTERASE. COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING, V. 19, P. 334-344, 2016. [CrossRef]

413. 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. [CrossRef]

412. 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. [CrossRef]

411. BARIGYE, S. J. ; FREITAS, MATHEUS P. TEN YEARS OF THE MIA-QSAR STRATEGY: HISTORICAL DEVELOPMENT AND APPLICATIONS. INTERNATIONAL JOURNAL OF QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS, V. 1, P. 62-75, 2016. [CrossRef]

410. FREITAS, M. R. ; BARIGYE, S. J. ; DARE, J. K. ; FREITAS, M. P. .AUG-MIA-SPR/PLS-DA CLASSIFICATION OF CARBONYL HERBICIDES ACCORDING TO LEVELS OF SOIL SORPTION. GEODERMA (AMSTERDAM), V. 268, P. 1-6, 2016. [CrossRef]

409. BERTOLI, ALEXANDRE C. ; GARCIA, JERUSA S. ; TREVISAN, MARCELLO G. ; RAMALHO, TEODORICO C. ; FREITAS, MATHEUS P. . INTERACTIONS FULVATE-METAL (ZN2+, CU2+ AND FE2+): THEORETICAL INVESTIGATION OF THERMODYNAMIC, STRUCTURAL AND SPECTROSCOPIC PROPERTIES. BIOMETALS (OXFORD), V. 29, P. 275-285, 2016. [CrossRef]

408. MENDONCA, J. G. P. ; SILLA, J. M. ; ANDRADE, L. A. F. ; FERNANDES, S. A. ; CORMANICH, R. A. ; FREITAS, M. P. . THEORETICAL AND NMR EXPERIMENTAL INSIGHTS ON UREA, THIOUREA AND DIINDOLYUREA AS FLUORIDE CARRIERS. JOURNAL OF MOLECULAR STRUCTURE (PRINT), V. 1114, P. 13-20, 2016. [CrossRef]

407. FREITAS, M. R. ; BARIGYE, S. J. ; DARE, J. K. ; FREITAS, M. P. . QUANTITATIVE MODELING OF BIOCONCENTRATION FACTORS OF CARBONYL HERBICIDES USING MULTIVARIATE IMAGE ANALYSIS. CHEMOSPHERE (OXFORD), V. 152, P. 190-195, 2016. [CrossRef]

406. FREITAS, M. R. ; MACEDO, R. L. G. ; FREITAS, M. P. . ENVIRONMENTAL PERCEPTION AS A TOOL TO PREDICT PRO-ENVIRONMENTAL ACTIONS. REVISTA BRASILEIRA DE EDUCAÇÃO AMBIENTAL (IMPRESSO), V. 11, P. 355-360, 2016. [CrossRef]

405. GUIMARÃES, MARIA C ; DUARTE, MARIENE H ; SILLA, JOSUÉ M ; FREITAS, MATHEUS P . IS CONFORMATION A FUNDAMENTAL DESCRIPTOR IN QSAR? A CASE FOR HALOGENATED ANESTHETICS. BEILSTEIN JOURNAL OF ORGANIC CHEMISTRY, V. 12, P. 760-768, 2016. [CrossRef]

404. SILVA, W. G. D. P. ; SILLA, J. M. ; CORMANICH, R. A. ; FERNANDES, S. A. ; FREITAS, M. P. THE ROLE OF NONBONDING INTERACTIONS AND THE PRESENCE OF FLUORIDE ON THE CONFORMATIONAL ISOMERISM OF 1,2-ETHANEDIOL. CHEMICAL PHYSICS (PRINT), V. 473, P. 17-23, 2016. [CrossRef]

403. BARIGYE, STEPHEN J ; DUARTE, MARIENE HELENA ; NUNES, CLEITON ; DE FREITAS, MATHEUS . MIA-PLOT: A GRAPHICAL TOOL FOR VIEWING DESCRIPTOR CONTRIBUTIONS IN MIA-QSAR. RSC ADVANCES: AN INTERNATIONAL JOURNAL TO FURTHER THE CHEMICAL SCIENCES, V. 6, P. 49604-49612, 2016. [CrossRef]