Antiviral Activity of Flavonoids from Geopropolis of the Brazilian Jandaira Bee against Zika and Dengue Viruses
Silva, Poliana Gomes da, Chaves, Elton José Ferreira, Silva, Tania Maria Sarmento, Rocha, Gerd Bruno, Dantas, Willyenne Marília, Oliveira, Ronaldo Nascimento de, Pena, Lindomar José
Published in Pharmaceutics (01.10.2023)
Published in Pharmaceutics (01.10.2023)
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Journal Article
Thermochemical and Quantum Descriptor Calculations for Gaining Insight into Ricin Toxin A (RTA) Inhibitors
Rocha-Santos, Acassio, Chaves, Elton José Ferreira, Grillo, Igor Barden, de Freitas, Amanara Souza, Araújo, Demétrius Antônio Machado, Rocha, Gerd Bruno
Published in ACS omega (06.04.2021)
Published in ACS omega (06.04.2021)
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Journal Article
Theoretical nonlinear optics equivalence between mesoionic and polyenic bridges in push-pull compounds
Silva, Andréa M. S., Rocha, Gerd Bruno da, Menezes, Paulo Henrique, Miller, Joseph, Simas, Alfredo M.
Published in Journal of the Brazilian Chemical Society (01.06.2005)
Published in Journal of the Brazilian Chemical Society (01.06.2005)
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Journal Article
Synthesis, spectroscopic characterization, DFT calculations, and molecular docking studies of new unsymmetric bishydrazone derivatives
Kaya, Yeliz, Erçağ, Ayşe, Serdaroğlu, Goncagül, Kaya, Savaş, Grillo, Igor Barden, Rocha, Gerd Bruno
Published in Journal of molecular structure (15.11.2021)
Published in Journal of molecular structure (15.11.2021)
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Journal Article
A topological assessment of the electronic structure of mesoionic compounds
Anjos, Italo Curvelo, Rocha, Gerd Bruno
Published in Journal of computational chemistry (30.09.2015)
Published in Journal of computational chemistry (30.09.2015)
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Journal Article
Evaluation of DFT methods for predicting geometries and NMR spectra of Bi(III) dithiocarbamate complexes with antitumor properties
de Barros Leite, Neirigelson Ferreira, Marques, Rosemarie Brandim, Macedo-Filho, Antonio, Rocha, Gerd Bruno, Martins, Evandro P. S.
Published in Journal of molecular modeling (01.06.2024)
Published in Journal of molecular modeling (01.06.2024)
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Journal Article
Assessment of semiempirical enthalpy of formation in solution as an effective energy function to discriminate native-like structures in protein decoy sets
Urquiza-Carvalho, Gabriel Aires, Fragoso, Wallace Duarte, Rocha, Gerd Bruno
Published in Journal of computational chemistry (05.08.2016)
Published in Journal of computational chemistry (05.08.2016)
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Journal Article
Discovery of RTA ricin subunit inhibitors: a computational study using PM7 quantum chemical method and steered molecular dynamics
Chaves, Elton José Ferreira, Gomes da Cruz, Luiz Eduardo, Padilha, Itácio Queiroz Mello, Silveira, Carlos Henrique, Araujo, Demetrius Antônio Machado, Rocha, Gerd Bruno
Published in Journal of biomolecular structure & dynamics (14.07.2022)
Published in Journal of biomolecular structure & dynamics (14.07.2022)
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Journal Article
Theoretical characterization of the shikimate 5-dehydrogenase reaction fromMycobacterium tuberculosisby hybrid QC/MM simulations and quantum chemical descriptors
Grillo, Igor Barden, Ruggiero Bachega, José Fernando, Timmers, Luís Fernando S. M., Caceres, Rafael A., de Souza, Osmar Norberto, Field, Martin J., Rocha, Gerd Bruno
Published in Journal of molecular modeling (08.10.2020)
Published in Journal of molecular modeling (08.10.2020)
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Journal Article
Synthesis, spectroscopic characterization, DFT studies, and preliminary antimicrobial evaluation of new antimony(III) and bismuth(III) complexes derived from 1,3,5-triazine
Martins, Evandro Paulo Soares, Lima, Edeltrudes de Oliveira, Martins, Felipe Terra, de Almeida Vasconcellos, Mário Luiz Araújo, Rocha, Gerd Bruno
Published in Journal of molecular structure (05.05.2019)
Published in Journal of molecular structure (05.05.2019)
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Journal Article
Synthesis, thermochemical and quantum chemical studies on antimony(III) and bismuth(III) complexes with 2,2′-bipyridine and 1,10-phenanthroline
Martins, Evandro Paulo Soares, Rocha, Gerd Bruno, Simoni, José de Alencar, Espínola, José Geraldo de Paiva
Published in Thermochimica acta (01.06.2019)
Published in Thermochimica acta (01.06.2019)
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Journal Article
Investigation of the structural dynamics of a knotted protein and its unknotted analog using molecular dynamics
Silva, José Cícero Alves, Chaves, Elton José Ferreira, de Carvalho, Gabriel Aires Urquiza, Rocha, Gerd Bruno
Published in Journal of molecular modeling (01.04.2022)
Published in Journal of molecular modeling (01.04.2022)
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Journal Article
A Simple Strategy That Uses Molecular Dynamics and Semiempirical Methods for the Conformational Searching of isomers of the Macrocycle Complex Na[Gd(DOTA)·H2O]
Oliveira, Maria Weruska P., Farias, Waldene Alexandre V., Santana, Sidney R., Rocha, Gerd Bruno
Published in Revista Virtual de Química (2017)
Published in Revista Virtual de Química (2017)
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