The use of in silico models for the rationalization of molecularly imprinted polymer synthesis
Silva, Weida Rodrigues, Soté, William Oliveira, da Silveira Petruci, João Flávio, Batista, Alex Domingues, Junior, Moacyr Comar
Published in European polymer journal (05.03.2022)
Published in European polymer journal (05.03.2022)
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Journal Article
In Silico Evaluation of Oligomeric Representations for Molecularly Imprinted Polymer Modeling Using a Biological Template
Oliveira Soté, William, de Araújo Rodrigues, Aurélia Aparecida, Comar Junior, Moacyr
Published in Journal of chemical information and modeling (13.11.2023)
Published in Journal of chemical information and modeling (13.11.2023)
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Journal Article
Interaction of the nitrosyl ruthenium complex [RuII (NH.NHq‐R)(tpy)NO]3+ with human serum albumin: a spectroscopic and computational investigation
Bessas, Naiara Cristina, Silva, Letícia Alves, Comar Júnior, Moacyr, Lima, Renata Galvão
Published in Luminescence (Chichester, England) (01.03.2021)
Published in Luminescence (Chichester, England) (01.03.2021)
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Journal Article
Is a non-synonymous SNP in the HvAACT1 coding region associated with acidic soil tolerance in barley?
Ferreira, Jéssica Rosset, Faria, Bruna Franciele, Comar, Junior, Moacyr, Delatorre, Carla Andréa, Minella, Euclydes, Pereira, Jorge Fernando
Published in Genetics and molecular biology (01.04.2017)
Published in Genetics and molecular biology (01.04.2017)
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Journal Article
Docking, QM/MM, and molecular dynamics simulations of the hexose transporter from Plasmodium falciparum (PfHT)
Fonseca, Amanda Luisa da, Nunes, Renata Rachide, Braga, Vanildo Martins Lima, Comar Jr, Moacyr, Alves, Ricardo José, Varotti, Fernando de Pilla, Taranto, Alex Gutterres
Published in Journal of molecular graphics & modelling (01.05.2016)
Published in Journal of molecular graphics & modelling (01.05.2016)
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Assays with recombinant soluble isoforms of DC-SIGN, a dengue virus ligand, show variation in their ability to bind to mannose residues
Pereira, Lailah Horácio Sales, de Souza, Thaís Paiva Porto, Camargos, Vidyleison Neves, de Oliveira Barbosa, Leandro Augusto, Taranto, Alex Guterres, Junior, Moacyr Comar, de Lima Santos, Hérica, de Oliveira Lopes, Débora, Ferreira, Jaqueline Maria Siqueira, dos Santos, Luciana Lara
Published in Archives of virology (01.11.2019)
Published in Archives of virology (01.11.2019)
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Journal Article
Structure-based drug design studies of the interactions of ent-kaurane diterpenes derived from Wedelia paludosa with the Plasmodium falciparum sarco/endoplasmic reticulum Ca²⁺-ATPase PfATP6
Guimarães, Daniel Silqueira Martins, Fonseca, Amanda Luisa da, Batista, Ronan, Comar Junior, Moacyr, Oliveira, Alaíde Braga de, Taranto, Alex Gutterres, Varotti, Fernando de Pilla
Published in Memórias do Instituto Oswaldo Cruz (01.04.2015)
Published in Memórias do Instituto Oswaldo Cruz (01.04.2015)
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An experimental and theoretical approach to electrochemical sensing of hydrazine at silver and copper hexacyanoferrates electrodes
Borges, Pedro H.S., Narciso, Laiz C.D., Miguel, Guilherme Fernandes de Souza, de Oliveira, Guedmiller Souza, Junior, Moacyr Comar, Machado, Antonio Eduardo da Hora, Muñoz, Rodrigo A.A., Nossol, Edson
Published in Electrochimica acta (20.03.2023)
Published in Electrochimica acta (20.03.2023)
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Journal Article
Oxygen plasma-treated graphite sheet electrodes: A sensitive and disposable sensor for methamphetamines
Pereira, Jian F.S., Melo, Larissa M.A., Arantes, Luciano C., Borges, Pedro H.S., Faria, Lucas V., da Cunha, Kelly F., Souza, Karla A.O., Soté, William O., Costa, Jose Luiz, Nossol, Edson, Gelamo, Rogério V., Richter, Eduardo M., Comar, Moacyr, dos Santos, Wallans T.P., Lopes, Osmando F., Muñoz, Rodrigo A.A.
Published in Electrochimica acta (01.11.2023)
Published in Electrochimica acta (01.11.2023)
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Journal Article
Identification of a vaccine against schistosomiasis using bioinformatics and molecular modeling tools
de Oliveira Lopes, Débora, de Oliveira, Flávio Martins, do Vale Coelho, Ivan Evangelista, de Oliveira Santana, Karina Talita, Mendonça, Flávia Costa, Taranto, Alex Gutterres, dos Santos, Luciana Lara, Miyoshi, Anderson, de Carvalho Azevedo, Vasco Ariston, Comar, Moacyr
Published in Infection, genetics and evolution (01.12.2013)
Published in Infection, genetics and evolution (01.12.2013)
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Journal Article
Antimalarial activity of 4-metoxychalcones: docking studies as falcipain/plasmepsin inhibitors, ADMET and lipophilic efficiency analysis to identify a putative oral lead candidate
de Oliveira, Michael Eder, Cenzi, Gisele, Nunes, Renata Rachide, Andrighetti, Carla Regina, de Sousa Valadão, Denia Mendes, Dos Reis, Cláudia, Simões, Cláudia Maria Oliveira, Nunes, Ricardo José, Júnior, Moacyr Comar, Taranto, Alex Gutterres, Sanchez, Bruno Antonio Marinho, Viana, Gustavo Henrique Ribeiro, de Pilla Varotti, Fernando
Published in Molecules (Basel, Switzerland) (10.12.2013)
Published in Molecules (Basel, Switzerland) (10.12.2013)
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Journal Article
Docking and QM/MM Studies of NS2B-NS3pro Inhibitors: a Molecular Target against the Dengue Virus
Godói, Isabella, Lima, William, Comar Junior, Moacyr, Alves, Ricardo, Ferreira, Jaqueline, Kong, De-Xin, Taranto, Alex
Published in Journal of the Brazilian Chemical Society (01.05.2017)
Published in Journal of the Brazilian Chemical Society (01.05.2017)
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Journal Article
First- and second-row transition metal oxa-aza macrocyclic complexes: a DFT study of an octahedral conformation
Lima, Francisco C. A., Viana, Rommel B., da Silva, Thais T., Wardell, Solange M. S. V., do Filho, Armando P. Nascimento, Carneiro, José Walkimar M., Comar Jr, Moacyr, da Silva, Albérico B. F.
Published in Journal of molecular modeling (01.07.2012)
Published in Journal of molecular modeling (01.07.2012)
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Journal Article
Inverse virtual screening studies of selected natural compounds from cerrado
Carregal, Ana Paula, Comar Jr, Moacyr, Alves, Stênio Nunes, Siqueira, João Máximo de, Lima, Luciana A., Taranto, Alex Gutterres
Published in International journal of quantum chemistry (15.10.2012)
Published in International journal of quantum chemistry (15.10.2012)
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Journal Article
Accurate Gaussian basis sets for atomic and molecular calculations obtained from the generator coordinate method with polynomial discretization
Celeste, Ricardo, Maringolo, Milena P., Comar, Moacyr, Viana, Rommel B., Guimarães, Amanda R., Haiduke, Roberto L. A., da Silva, Albérico B. F.
Published in Journal of molecular modeling (01.10.2015)
Published in Journal of molecular modeling (01.10.2015)
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Journal Article
Docking between natural peroxides and heme group by parametric method 6
Leite, Franco Henrique Andrade, de Mesquita Carneiro, José Walkimar, de Araujo, Martha Teixeira, Comar Jr, Moacyr, Taranto, Alex Gutterres
Published in International journal of quantum chemistry (15.10.2012)
Published in International journal of quantum chemistry (15.10.2012)
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Journal Article
Long-chain alkyltriazoles as antitumor agents: synthesis, physicochemical properties, and biological and computational evaluation
Gontijo, Vanessa Silva, Oliveira, Michael Éder, Resende, Rafael José, Fonseca, Amanda Luisa, Nunes, Renata Rachide, Júnior, Moacyr Comar, Taranto, Alex Gutterres, Torres, Natalia Machado Pereira Oliveira, Viana, Gustavo Henrique Ribeiro, Silva, Luciana Maria, Alves, Rosemeire Brondi, Varotti, Fernando Pilla, Freitas, Rossimiriam Pereira
Published in Medicinal chemistry research (2015)
Published in Medicinal chemistry research (2015)
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Journal Article
Primary Structure of a Trypsin Inhibitor (Copaifera langsdorffii Trypsin Inhibitor-1) Obtained from C. langsdorffii Seeds
Silva, José A, Pompeu, Dávia G, Smolka, Marcus B, Gozzo, Fabio C, Comar, Jr, Moacyr, Eberlin, Marcos N, Granjeiro, Paulo A, Marangoni, Sérgio
Published in Journal of biomolecular techniques (01.09.2015)
Published in Journal of biomolecular techniques (01.09.2015)
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