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2017Organophosphorus degrading enzymes: molecular basis and perspectives for enzymatic bioremediation of agrochemicalsCastro, Alexandre Alves de; Prandi, Ingrid Guarnetti; Kuca, Kamil; Ramalho, Teodorico Castro
4-Nov-2020Parameterization and validation of a new force field for Pt(II) complexes of 2-(4′-amino-2′-hydroxyphenyl)benzothiazolePereira, Ander Francisco; Prandi, Ingrid Guarnetti; Ramalho, Teodorico Castro
7-Ago-2021Photocatalytic degradation of methylene blue dye by TiO2 supported on magnetic core shell (Si@Fe) surfaceMoura, Stéfany Gonçalves de; Ramalho, Teodorico Castro; Oliveira, Luiz Carlos Alves de; Dauzakier, Ligiane Carolina Leite; Magalhães, Fabiano
2014Preventing the return of smallpox: molecular modeling studies on thymidylate kinase from Variola virusGuimarães, Ana Paula; Ramalho, Teodorico Castro; França, Tanos Celmar Costa
Fev-2016Probing the ESIPT process in 2-amino-1,4-naphthoquinone: thermodynamics properties, solvent effect and chemometric analysisRocha, Eduardo Pereira; Ramalho, Teodorico Castro
2016QSAR models guided by molecular dynamics applied to human glucokinase activatorsAssis, Tamiris Maria de; Gajo, Giovanna Cardoso; Assis, Letícia Cristina de; Garcia, Letícia Santos; Silva, Daniela Rodrigues; Ramalho, Teodorico Castro; Cunha, Elaine Fontes Ferreira da
2018QSAR study of N-Myristoyltransferase inhibitors of antimalarial agentsSantos-Garcia, Letícia; Mecenas Filho, Marco Antônio de; Musilek, Kamil; Kuca, Kamil; Ramalho, Teodorico Castro; Cunha, Elaine Fontes Ferreira da
2017QSPR Models of β-dihydroagarofuran derivatives: exploring lead compounds for pesticidesCunha, Elaine Fontes Ferreira da; Silva, Daniela Rodrigues; Santos-Garcia, Letícia; Assis, Letícia Cristina; Assis, Tamiris Maria de; Gajo, Giovanna Cardoso; Ramalho, Teodorico Castro
Jul-2019Quantification of molecular orbitals based on projection operators: methodological development and applications to basicity prediction of organic compounds in the gas phaseBraga, Letícia Santos; Moreira, Rodrigo A; Leal, Daniel Henriques Soares; Ramalho, Teodorico Castro
2016Quantitative structure-activity relationship studies for potential rho-associated protein kinase inhibitorsGajo, Giovanna Cardoso; Assis, Tamiris Maria de; Assis, Letícia Cristina; Ramalho, Teodorico Castro; Cunha, Elaine Fontes Ferreira da
2022Rationalising the regioselectivity of substituted phenols from the FERMO concept: stereoelectronic effects on protonation and functionalizationBraga, Letícia Santos; Leal, Daniel Henriques Soares; Ramalho, Teodorico Castro
2020Reactivation of VX-inhibited human acetylcholinesterase by deprotonated pralidoxime. a complementary quantum mechanical studySilva, Jorge Alberto Valle da; Pereira, Ander Francisco; LaPlante, Steven R.; Kuca, Kamil; Ramalho, Teodorico Castro; França, Tanos Celmar Costa
2014Reactivation steps by 2-PAM of tabun-inhibited human acetylcholinesterase: reducing the computational cost in hybrid QM/MM methodsGonçalves, Arlan da Silva; França, Tanos Celmar Costa; Caetano, Melissa Soares Melissa Soares; Ramalho, Teodorico Castro
19-Abr-2021Regulation of protein synthesis: an approach to treat Autistic Spectrum Disorder (ASD)Teixeira, Jéssika Poliana; Ramalho, Teodorico Castro
2020Relaxation 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 MRIGonçalves, Mateus Aquino; Ramalho, Teodorico Castro
2010SAMTa - Uma nova proposta para análise computacional de dinâmicas molecularesCarvalho, Bernardo de Assis; Ramalho, Teodorico Castro; Cunha, Elaine Fontes Ferreira da; Lago, Daniel Guimarães do
2023A simple methodology for obtaining novel heterojunction photocatalyst NiO/δ-FeOOH: a theoretical and experimental studyBonesio, Mariana de Rezende; Nogueira, Francisco Guilherme Esteves; Mancini, Daiana Teixeira; Ribeiro, Lucas S.; Ramalho, Teodorico Castro
15-Mar-2018Structural analysis of two tetraketones and theoretical investigation of the reactions involved in their preparationSilva, Milene Lopes da; Teixeira, Róbson Ricardo; Santos, Lucas de Azevedo; Martins, Felipe Terra; Ramalho, Teodorico Castro
Nov-2018Structure and bonding in NbX5 X = (F, Cl, Br and I) complexes: a molecular orbital perspective in the C-H bond activationSilva, Telles Cardoso; Pires, Maíra dos Santos; Castro, Alexandre Alves de; Lacerda, Lívia Clara Tavares; Rocha, Marcus Vinícius Juliaci; Ramalho, Teodorico Castro
Nov-2016Structure-based drugs design studies on spleen tyrosine kinase inhibitorsAssis, Letícia Cristina; Garcia, Letícia Santos; Mancini, Daiana Teixeira; Assis, Tamiris Maria; Silva, Daniela Rodrigues; Cardoso, Giovanna Gajo; Castro, Alexandre Alves de; Ramalho, Teodorico Castro; Cunha, Elaine Fontes Ferreira da