ReP USP - Resultado da busca

Artigo de periodico
Tunneling and nonadiabatic effects on a proton-coupled electron transfer model for the Qo site in cytochrome bc1 (2021)
Camilo, Sofia Rodrigues Guedes; Curtolo, Felipe ; Galassi, Vanesa V; Arantes, Guilherme Menegon
Fonte: Journal of Chemical Information and Modeling. Unidade: IQ
Assuntos: ELÉTRONS, PEPTÍDEOS, PROTEÍNAS
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ABNT
CAMILO, Sofia Rodrigues Guedes et al. Tunneling and nonadiabatic effects on a proton-coupled electron transfer model for the Qo site in cytochrome bc1. Journal of Chemical Information and Modeling, v. 61, p. 1840−1849, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.1c00008. Acesso em: 19 nov. 2025.
APA
Camilo, S. R. G., Curtolo, F., Galassi, V. V., & Arantes, G. M. (2021). Tunneling and nonadiabatic effects on a proton-coupled electron transfer model for the Qo site in cytochrome bc1. Journal of Chemical Information and Modeling, 61, 1840−1849. doi:10.1021/acs.jcim.1c00008
NLM
Camilo SRG, Curtolo F, Galassi VV, Arantes GM. Tunneling and nonadiabatic effects on a proton-coupled electron transfer model for the Qo site in cytochrome bc1 [Internet]. Journal of Chemical Information and Modeling. 2021 ; 61 1840−1849.[citado 2025 nov. 19 ] Available from: https://doi.org/10.1021/acs.jcim.1c00008
Vancouver
Camilo SRG, Curtolo F, Galassi VV, Arantes GM. Tunneling and nonadiabatic effects on a proton-coupled electron transfer model for the Qo site in cytochrome bc1 [Internet]. Journal of Chemical Information and Modeling. 2021 ; 61 1840−1849.[citado 2025 nov. 19 ] Available from: https://doi.org/10.1021/acs.jcim.1c00008
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
Fonte: Journal of Chemical Information and Modeling. Unidades: FCFRP, Interunidades em Bioinformática
Assuntos: 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
Differences in gluco and galacto substrate-binding interactions in a dual 6Pβ-Glucosidase/6Pβ-Galactosidase glycoside hydrolase 1 enzyme from Bacillus licheniformis (2021)
Veldman, Wayde ; Liberato, Marcelo Vizoná; Souza, Valquiria P; Almeida, Vitor M; Marana, Sandro Roberto ; Bishop, Ozlem Tastan ; Polikarpov, Igor
Fonte: Journal of Chemical Information and Modeling. Unidades: IQ, IFSC
Assuntos: CRISTALOGRAFIA, PEPTÍDEOS, PROTEÍNAS, LIGANTES
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ABNT
VELDMAN, Wayde et al. Differences in gluco and galacto substrate-binding interactions in a dual 6Pβ-Glucosidase/6Pβ-Galactosidase glycoside hydrolase 1 enzyme from Bacillus licheniformis. Journal of Chemical Information and Modeling, v. 61, n. 9, p. 4554-4570, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.1c00413. Acesso em: 19 nov. 2025.
APA
Veldman, W., Liberato, M. V., Souza, V. P., Almeida, V. M., Marana, S. R., Bishop, O. T., & Polikarpov, I. (2021). Differences in gluco and galacto substrate-binding interactions in a dual 6Pβ-Glucosidase/6Pβ-Galactosidase glycoside hydrolase 1 enzyme from Bacillus licheniformis. Journal of Chemical Information and Modeling, 61( 9), 4554-4570. doi:10.1021/acs.jcim.1c00413
NLM
Veldman W, Liberato MV, Souza VP, Almeida VM, Marana SR, Bishop OT, Polikarpov I. Differences in gluco and galacto substrate-binding interactions in a dual 6Pβ-Glucosidase/6Pβ-Galactosidase glycoside hydrolase 1 enzyme from Bacillus licheniformis [Internet]. Journal of Chemical Information and Modeling. 2021 ; 61( 9): 4554-4570.[citado 2025 nov. 19 ] Available from: https://doi.org/10.1021/acs.jcim.1c00413
Vancouver
Veldman W, Liberato MV, Souza VP, Almeida VM, Marana SR, Bishop OT, Polikarpov I. Differences in gluco and galacto substrate-binding interactions in a dual 6Pβ-Glucosidase/6Pβ-Galactosidase glycoside hydrolase 1 enzyme from Bacillus licheniformis [Internet]. Journal of Chemical Information and Modeling. 2021 ; 61( 9): 4554-4570.[citado 2025 nov. 19 ] Available from: https://doi.org/10.1021/acs.jcim.1c00413
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
Fonte: Journal of Chemical Information and Modeling. Unidade: IQSC
Assuntos: 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.
Fonte: Journal of Chemical Information and Modeling. Unidade: IQSC
Assuntos: 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
Correlation-based framework for extraction of insights from quantum chemistry databases: Applications for nanoclusters (2021)
Mucelini, Johnatan ; Quiles, Marcos Gonçalves ; Prati, Ronaldo Cristiano ; Silva, Juarez Lopes Ferreira da
Fonte: Journal of Chemical Information and Modeling. Unidade: IQSC
Assuntos: QUÍMICA QUÂNTICA, MINERAÇÃO DE DADOS, FRAMEWORKS
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ABNT
MUCELINI, Johnatan et al. Correlation-based framework for extraction of insights from quantum chemistry databases: Applications for nanoclusters. Journal of Chemical Information and Modeling, v. 61, p. 1125-1135, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.0c01267. Acesso em: 19 nov. 2025.
APA
Mucelini, J., Quiles, M. G., Prati, R. C., & Silva, J. L. F. da. (2021). Correlation-based framework for extraction of insights from quantum chemistry databases: Applications for nanoclusters. Journal of Chemical Information and Modeling, 61, 1125-1135. doi:10.1021/acs.jcim.0c01267
NLM
Mucelini J, Quiles MG, Prati RC, Silva JLF da. Correlation-based framework for extraction of insights from quantum chemistry databases: Applications for nanoclusters [Internet]. Journal of Chemical Information and Modeling. 2021 ; 61 1125-1135.[citado 2025 nov. 19 ] Available from: https://doi.org/10.1021/acs.jcim.0c01267
Vancouver
Mucelini J, Quiles MG, Prati RC, Silva JLF da. Correlation-based framework for extraction of insights from quantum chemistry databases: Applications for nanoclusters [Internet]. Journal of Chemical Information and Modeling. 2021 ; 61 1125-1135.[citado 2025 nov. 19 ] Available from: https://doi.org/10.1021/acs.jcim.0c01267
Artigo de periodico
Investigation of the stability mechanisms of eight-atom binary metal clusters using DFT calculations and k‑means clustering algorithm (2021)
Morais, Felipe Orlando; Andriani, Karla Furtado ; Silva, Juarez Lopes Ferreira da
Fonte: Journal of Chemical Information and Modeling. Unidades: IQSC, IFSC
Assunto: METAIS
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ABNT
MORAIS, Felipe Orlando e ANDRIANI, Karla Furtado e SILVA, Juarez Lopes Ferreira da. Investigation of the stability mechanisms of eight-atom binary metal clusters using DFT calculations and k‑means clustering algorithm. Journal of Chemical Information and Modeling, v. 61, n. 7, p. 3411-3420, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.1c00253. Acesso em: 19 nov. 2025.
APA
Morais, F. O., Andriani, K. F., & Silva, J. L. F. da. (2021). Investigation of the stability mechanisms of eight-atom binary metal clusters using DFT calculations and k‑means clustering algorithm. Journal of Chemical Information and Modeling, 61( 7), 3411-3420. doi:10.1021/acs.jcim.1c00253
NLM
Morais FO, Andriani KF, Silva JLF da. Investigation of the stability mechanisms of eight-atom binary metal clusters using DFT calculations and k‑means clustering algorithm [Internet]. Journal of Chemical Information and Modeling. 2021 ; 61( 7): 3411-3420.[citado 2025 nov. 19 ] Available from: https://doi.org/10.1021/acs.jcim.1c00253
Vancouver
Morais FO, Andriani KF, Silva JLF da. Investigation of the stability mechanisms of eight-atom binary metal clusters using DFT calculations and k‑means clustering algorithm [Internet]. Journal of Chemical Information and Modeling. 2021 ; 61( 7): 3411-3420.[citado 2025 nov. 19 ] Available from: https://doi.org/10.1021/acs.jcim.1c00253
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
Fonte: Journal of Chemical Information and Modeling. Unidade: IQSC
Assuntos: 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

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