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Artigo de periodico
Flexibility and hydration of the Qo site determine multiple pathways for proton transfer in cytochrome bc1 (2025)
Camilo, Sofia Rodrigues Guedes; Arantes, Guilherme Menegon
Source: Journal of Chemical Information and Modeling. Unidade: IQ
Subjects: BIOQUÍMICA INORGÂNICA, MOLÉCULA, PEPTÍDEOS, PROTEÍNAS
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ABNT
CAMILO, Sofia Rodrigues Guedes e ARANTES, Guilherme Menegon. Flexibility and hydration of the Qo site determine multiple pathways for proton transfer in cytochrome bc1. Journal of Chemical Information and Modeling, v. 65, n. 12, p. 6184-6197, 2025Tradução . . Disponível em: https://dx.doi.org/10.1021/acs.jcim.5c00655. Acesso em: 19 nov. 2025.
APA
Camilo, S. R. G., & Arantes, G. M. (2025). Flexibility and hydration of the Qo site determine multiple pathways for proton transfer in cytochrome bc1. Journal of Chemical Information and Modeling, 65( 12), 6184-6197. doi:10.1021/acs.jcim.5c00655
NLM
Camilo SRG, Arantes GM. Flexibility and hydration of the Qo site determine multiple pathways for proton transfer in cytochrome bc1 [Internet]. Journal of Chemical Information and Modeling. 2025 ; 65( 12): 6184-6197.[citado 2025 nov. 19 ] Available from: https://dx.doi.org/10.1021/acs.jcim.5c00655
Vancouver
Camilo SRG, Arantes GM. Flexibility and hydration of the Qo site determine multiple pathways for proton transfer in cytochrome bc1 [Internet]. Journal of Chemical Information and Modeling. 2025 ; 65( 12): 6184-6197.[citado 2025 nov. 19 ] Available from: https://dx.doi.org/10.1021/acs.jcim.5c00655
Artigo de periodico
Assessment of Reversibility for Covalent Cysteine Protease Inhibitors Using Quantum Mechanics/Molecular Mechanics Free Energy Surfaces (2022)
Santos, Alberto M. Dos; Oliveira, Amanda Ruslana Santana; Costa, Clauber H. S. da; Kenny, Peter W.; Montanari, Carlos Alberto ; Varela Júnior, Jaldyr de Jesus G.; Lameira, Jerônimo
Source: Journal of Chemical Information and Modeling. Unidade: IQSC
Subjects: AMINOÁCIDOS, MECÂNICA QUÂNTICA, ENERGIA
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ABNT
SANTOS, Alberto M. Dos et al. Assessment of Reversibility for Covalent Cysteine Protease Inhibitors Using Quantum Mechanics/Molecular Mechanics Free Energy Surfaces. Journal of Chemical Information and Modeling, v. 62, p. 4083-4094, 2022Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.2c00466. Acesso em: 19 nov. 2025.
APA
Santos, A. M. D., Oliveira, A. R. S., Costa, C. H. S. da, Kenny, P. W., Montanari, C. A., Varela Júnior, J. de J. G., & Lameira, J. (2022). Assessment of Reversibility for Covalent Cysteine Protease Inhibitors Using Quantum Mechanics/Molecular Mechanics Free Energy Surfaces. Journal of Chemical Information and Modeling, 62, 4083-4094. doi:10.1021/acs.jcim.2c00466
NLM
Santos AMD, Oliveira ARS, Costa CHS da, Kenny PW, Montanari CA, Varela Júnior J de JG, Lameira J. Assessment of Reversibility for Covalent Cysteine Protease Inhibitors Using Quantum Mechanics/Molecular Mechanics Free Energy Surfaces [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62 4083-4094.[citado 2025 nov. 19 ] Available from: https://doi.org/10.1021/acs.jcim.2c00466
Vancouver
Santos AMD, Oliveira ARS, Costa CHS da, Kenny PW, Montanari CA, Varela Júnior J de JG, Lameira J. Assessment of Reversibility for Covalent Cysteine Protease Inhibitors Using Quantum Mechanics/Molecular Mechanics Free Energy Surfaces [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62 4083-4094.[citado 2025 nov. 19 ] Available from: https://doi.org/10.1021/acs.jcim.2c00466
Artigo de periodico
Molecular Property Prediction and Molecular Design Using a Supervised Grammar Variational Autoencoder (2022)
Oliveira, Andre F ; Silva, Juarez Lopes Ferreira da ; Quiles, Marcos Gonçalves
Source: Journal of Chemical Information and Modeling. Unidade: IQSC
Subjects: ENERGIA, MOLÉCULA
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ABNT
OLIVEIRA, Andre F e SILVA, Juarez Lopes Ferreira da e QUILES, Marcos Gonçalves. Molecular Property Prediction and Molecular Design Using a Supervised Grammar Variational Autoencoder. Journal of Chemical Information and Modeling, v. 62, p. 817−828, 2022Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.1c01573. Acesso em: 19 nov. 2025.
APA
Oliveira, A. F., Silva, J. L. F. da, & Quiles, M. G. (2022). Molecular Property Prediction and Molecular Design Using a Supervised Grammar Variational Autoencoder. Journal of Chemical Information and Modeling, 62, 817−828. doi:10.1021/acs.jcim.1c01573
NLM
Oliveira AF, Silva JLF da, Quiles MG. Molecular Property Prediction and Molecular Design Using a Supervised Grammar Variational Autoencoder [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62 817−828.[citado 2025 nov. 19 ] Available from: https://doi.org/10.1021/acs.jcim.1c01573
Vancouver
Oliveira AF, Silva JLF da, Quiles MG. Molecular Property Prediction and Molecular Design Using a Supervised Grammar Variational Autoencoder [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62 817−828.[citado 2025 nov. 19 ] Available from: https://doi.org/10.1021/acs.jcim.1c01573
Artigo de periodico
Screening of the Role of the Chemical Structure in the Electrochemical Stability Window of Ionic Liquids: DFT Calculations Combined with Data Mining (2022)
Moraes, Alex S.; Pinheiro, Gabriel A.; Lourenço, Tuanan da Costa ; Lopes, Mauro C.; Quiles, Marcos G.; Dias, Luis G. ; Silva, Juarez Lopes Ferreira da
Source: Journal of Chemical Information and Modeling. Unidades: FFCLRP, IQSC
Subjects: ÍONS ELETRÔNICOS, ESTRUTURA ATÔMICA (QUÍMICA TEÓRICA), ENERGIA
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ABNT
MORAES, Alex S. et al. Screening of the Role of the Chemical Structure in the Electrochemical Stability Window of Ionic Liquids: DFT Calculations Combined with Data Mining. Journal of Chemical Information and Modeling, v. 62, n. 19, p. 4702–4712, 2022Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.2c00748. Acesso em: 19 nov. 2025.
APA
Moraes, A. S., Pinheiro, G. A., Lourenço, T. da C., Lopes, M. C., Quiles, M. G., Dias, L. G., & Silva, J. L. F. da. (2022). Screening of the Role of the Chemical Structure in the Electrochemical Stability Window of Ionic Liquids: DFT Calculations Combined with Data Mining. Journal of Chemical Information and Modeling, 62( 19), 4702–4712. doi:10.1021/acs.jcim.2c00748
NLM
Moraes AS, Pinheiro GA, Lourenço T da C, Lopes MC, Quiles MG, Dias LG, Silva JLF da. Screening of the Role of the Chemical Structure in the Electrochemical Stability Window of Ionic Liquids: DFT Calculations Combined with Data Mining [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62( 19): 4702–4712.[citado 2025 nov. 19 ] Available from: https://doi.org/10.1021/acs.jcim.2c00748
Vancouver
Moraes AS, Pinheiro GA, Lourenço T da C, Lopes MC, Quiles MG, Dias LG, Silva JLF da. Screening of the Role of the Chemical Structure in the Electrochemical Stability Window of Ionic Liquids: DFT Calculations Combined with Data Mining [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62( 19): 4702–4712.[citado 2025 nov. 19 ] Available from: https://doi.org/10.1021/acs.jcim.2c00748
Artigo de periodico
How the strain origin of Zika Virus NS1 protein impacts its dynamics and implications to their differential virulence (2021)
Poveda Cuevas, Sergio Alejandro; Silva, Fernando Luís Barroso da ; Etchebest, Catherine
Source: Journal of Chemical Information and Modeling. Unidades: FCFRP, Interunidades em Bioinformática
Subjects: ZIKA VÍRUS, VIRULÊNCIA, FLAVIVIRUS
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ABNT
POVEDA CUEVAS, Sergio Alejandro e SILVA, Fernando Luís Barroso da e ETCHEBEST, Catherine. How the strain origin of Zika Virus NS1 protein impacts its dynamics and implications to their differential virulence. Journal of Chemical Information and Modeling, v. 61, n. 3, p. 1516-1530, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.0c01377. Acesso em: 19 nov. 2025.
APA
Poveda Cuevas, S. A., Silva, F. L. B. da, & Etchebest, C. (2021). How the strain origin of Zika Virus NS1 protein impacts its dynamics and implications to their differential virulence. Journal of Chemical Information and Modeling, 61( 3), 1516-1530. doi:10.1021/acs.jcim.0c01377
NLM
Poveda Cuevas SA, Silva FLB da, Etchebest C. How the strain origin of Zika Virus NS1 protein impacts its dynamics and implications to their differential virulence [Internet]. Journal of Chemical Information and Modeling. 2021 ; 61( 3): 1516-1530.[citado 2025 nov. 19 ] Available from: https://doi.org/10.1021/acs.jcim.0c01377
Vancouver
Poveda Cuevas SA, Silva FLB da, Etchebest C. How the strain origin of Zika Virus NS1 protein impacts its dynamics and implications to their differential virulence [Internet]. Journal of Chemical Information and Modeling. 2021 ; 61( 3): 1516-1530.[citado 2025 nov. 19 ] Available from: https://doi.org/10.1021/acs.jcim.0c01377
Artigo de periodico
Energy Decomposition to Access the Stability Changes Induced by CO Adsorption on Transition-Metal 13-Atom Clusters (2021)
Batista, Krys E. A.; Soares, Marinalva D.; Quiles, Marcos G.; Piotrowski, Maurício J.; Da Silva, Juarez Lopes Ferreira
Source: Journal of Chemical Information and Modeling. Unidade: IQSC
Subjects: METAIS, ADSORÇÃO, FÍSICO-QUÍMICA
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ABNT
BATISTA, Krys E. A. et al. Energy Decomposition to Access the Stability Changes Induced by CO Adsorption on Transition-Metal 13-Atom Clusters. Journal of Chemical Information and Modeling, v. 61, n. 5, p. 2294–2301, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.1c00097. Acesso em: 19 nov. 2025.
APA
Batista, K. E. A., Soares, M. D., Quiles, M. G., Piotrowski, M. J., & Da Silva, J. L. F. (2021). Energy Decomposition to Access the Stability Changes Induced by CO Adsorption on Transition-Metal 13-Atom Clusters. Journal of Chemical Information and Modeling, 61( 5), 2294–2301. doi:10.1021/acs.jcim.1c00097
NLM
Batista KEA, Soares MD, Quiles MG, Piotrowski MJ, Da Silva JLF. Energy Decomposition to Access the Stability Changes Induced by CO Adsorption on Transition-Metal 13-Atom Clusters [Internet]. Journal of Chemical Information and Modeling. 2021 ; 61( 5): 2294–2301.[citado 2025 nov. 19 ] Available from: https://doi.org/10.1021/acs.jcim.1c00097
Vancouver
Batista KEA, Soares MD, Quiles MG, Piotrowski MJ, Da Silva JLF. Energy Decomposition to Access the Stability Changes Induced by CO Adsorption on Transition-Metal 13-Atom Clusters [Internet]. Journal of Chemical Information and Modeling. 2021 ; 61( 5): 2294–2301.[citado 2025 nov. 19 ] Available from: https://doi.org/10.1021/acs.jcim.1c00097
Artigo de periodico
Systematic Investigation of Error Distribution in Machine Learning Algorithms Applied to the Quantum-Chemistry QM9 Data Set Using the Bias and Variance Decomposition (2021)
Azevedo, Luis Cesar de; Pinheiro, Gabriel A.; Quiles, Marcos G.; Silva, Juarez Lopes Ferreira da ; Prati, Ronaldo C.
Source: Journal of Chemical Information and Modeling. Unidade: IQSC
Subjects: QUÍMICA QUÂNTICA, ALGORITMOS
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ABNT
AZEVEDO, Luis Cesar de et al. Systematic Investigation of Error Distribution in Machine Learning Algorithms Applied to the Quantum-Chemistry QM9 Data Set Using the Bias and Variance Decomposition. Journal of Chemical Information and Modeling, v. 61, p. 4210−4223, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.1c00503. Acesso em: 19 nov. 2025.
APA
Azevedo, L. C. de, Pinheiro, G. A., Quiles, M. G., Silva, J. L. F. da, & Prati, R. C. (2021). Systematic Investigation of Error Distribution in Machine Learning Algorithms Applied to the Quantum-Chemistry QM9 Data Set Using the Bias and Variance Decomposition. Journal of Chemical Information and Modeling, 61, 4210−4223. doi:10.1021/acs.jcim.1c00503
NLM
Azevedo LC de, Pinheiro GA, Quiles MG, Silva JLF da, Prati RC. Systematic Investigation of Error Distribution in Machine Learning Algorithms Applied to the Quantum-Chemistry QM9 Data Set Using the Bias and Variance Decomposition [Internet]. Journal of Chemical Information and Modeling. 2021 ; 61 4210−4223.[citado 2025 nov. 19 ] Available from: https://doi.org/10.1021/acs.jcim.1c00503
Vancouver
Azevedo LC de, Pinheiro GA, Quiles MG, Silva JLF da, Prati RC. Systematic Investigation of Error Distribution in Machine Learning Algorithms Applied to the Quantum-Chemistry QM9 Data Set Using the Bias and Variance Decomposition [Internet]. Journal of Chemical Information and Modeling. 2021 ; 61 4210−4223.[citado 2025 nov. 19 ] Available from: https://doi.org/10.1021/acs.jcim.1c00503
Artigo de periodico
Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations (2021)
Bonatto, Vinícius ; Shamim, Anwar ; Rocho, Fernanda dos Reis ; Leitão, Andrei ; Luque, F. Javier; Montanari, Carlos Alberto
Source: Journal of Chemical Information and Modeling. Unidade: IQSC
Subjects: MEDICAMENTO, ENZIMAS
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ABNT
BONATTO, Vinícius et al. Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations. Journal of Chemical Information and Modeling, v. 61, p. 4733−4744, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.1c00515. Acesso em: 19 nov. 2025.
APA
Bonatto, V., Shamim, A., Rocho, F. dos R., Leitão, A., Luque, F. J., & Montanari, C. A. (2021). Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations. Journal of Chemical Information and Modeling, 61, 4733−4744. doi:10.1021/acs.jcim.1c00515
NLM
Bonatto V, Shamim A, Rocho F dos R, Leitão A, Luque FJ, Montanari CA. Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations [Internet]. Journal of Chemical Information and Modeling. 2021 ; 61 4733−4744.[citado 2025 nov. 19 ] Available from: https://doi.org/10.1021/acs.jcim.1c00515
Vancouver
Bonatto V, Shamim A, Rocho F dos R, Leitão A, Luque FJ, Montanari CA. Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations [Internet]. Journal of Chemical Information and Modeling. 2021 ; 61 4733−4744.[citado 2025 nov. 19 ] Available from: https://doi.org/10.1021/acs.jcim.1c00515
Artigo de periodico
In silico infrared characterization of synthetic cannabinoids by quantum chemistry and chemometrics (2020)
Castro, Jade Simões de; Rodrigues, Caio Henrique Pinke ; Bruni, Aline Thaís
Source: Journal of Chemical Information and Modeling. Unidade: FFCLRP
Subjects: CANABINOIDES, SIMULAÇÃO, TRANSTORNOS RELACIONADOS AO USO DE SUBSTÂNCIAS
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ABNT
CASTRO, Jade Simões de e RODRIGUES, Caio Henrique Pinke e BRUNI, Aline Thaís. In silico infrared characterization of synthetic cannabinoids by quantum chemistry and chemometrics. Journal of Chemical Information and Modeling, v. 60, n. 4, p. 2100-2114, 2020Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.9b00871. Acesso em: 19 nov. 2025.
APA
Castro, J. S. de, Rodrigues, C. H. P., & Bruni, A. T. (2020). In silico infrared characterization of synthetic cannabinoids by quantum chemistry and chemometrics. Journal of Chemical Information and Modeling, 60( 4), 2100-2114. doi:10.1021/acs.jcim.9b00871
NLM
Castro JS de, Rodrigues CHP, Bruni AT. In silico infrared characterization of synthetic cannabinoids by quantum chemistry and chemometrics [Internet]. Journal of Chemical Information and Modeling. 2020 ; 60( 4): 2100-2114.[citado 2025 nov. 19 ] Available from: https://doi.org/10.1021/acs.jcim.9b00871
Vancouver
Castro JS de, Rodrigues CHP, Bruni AT. In silico infrared characterization of synthetic cannabinoids by quantum chemistry and chemometrics [Internet]. Journal of Chemical Information and Modeling. 2020 ; 60( 4): 2100-2114.[citado 2025 nov. 19 ] Available from: https://doi.org/10.1021/acs.jcim.9b00871
Artigo de periodico
Identification of electrostatic epitopes in flavivirus by computer simulations: the PROCEEDpKa method (2019)
Poveda Cuevas, Sergio Alejandro; Etchebest, Catherine; Silva, Fernando Luís Barroso da
Source: Journal of Chemical Information and Modeling. Unidades: Interunidades em Bioinformática, FCFRP
Subjects: ANTÍGENOS, IMUNOLOGIA, FLAVIVIRUS
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ABNT
POVEDA CUEVAS, Sergio Alejandro e ETCHEBEST, Catherine e SILVA, Fernando Luís Barroso da. Identification of electrostatic epitopes in flavivirus by computer simulations: the PROCEEDpKa method. Journal of Chemical Information and Modeling, v. 60, n. 2, p. 944-963, 2019Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.9b00895. Acesso em: 19 nov. 2025.
APA
Poveda Cuevas, S. A., Etchebest, C., & Silva, F. L. B. da. (2019). Identification of electrostatic epitopes in flavivirus by computer simulations: the PROCEEDpKa method. Journal of Chemical Information and Modeling, 60( 2), 944-963. doi:10.1021/acs.jcim.9b00895
NLM
Poveda Cuevas SA, Etchebest C, Silva FLB da. Identification of electrostatic epitopes in flavivirus by computer simulations: the PROCEEDpKa method [Internet]. Journal of Chemical Information and Modeling. 2019 ; 60( 2): 944-963.[citado 2025 nov. 19 ] Available from: https://doi.org/10.1021/acs.jcim.9b00895
Vancouver
Poveda Cuevas SA, Etchebest C, Silva FLB da. Identification of electrostatic epitopes in flavivirus by computer simulations: the PROCEEDpKa method [Internet]. Journal of Chemical Information and Modeling. 2019 ; 60( 2): 944-963.[citado 2025 nov. 19 ] Available from: https://doi.org/10.1021/acs.jcim.9b00895

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