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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: 09 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. 09 ] 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. 09 ] Available from: https://doi.org/10.1021/acs.jcim.0c01267
Artigo de periodico
Evaluating QM/MM Free Energy Surfaces for Ranking Cysteine Protease Covalent Inhibitors (2020)
Costa, Clauber H. S; Bonatto, Vinícius ; Santos, Alberto M. dos; Lameira, Jerônimo ; Leitão, Andrei ; Montanari, Carlos Alberto
Fonte: Journal of Chemical Information and Modeling. Unidade: IQSC
Assunto: QUÍMICA MÉDICA
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ABNT
COSTA, Clauber H. S et al. Evaluating QM/MM Free Energy Surfaces for Ranking Cysteine Protease Covalent Inhibitors. Journal of Chemical Information and Modeling, p. 880-889, 2020Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.9b00847. Acesso em: 09 nov. 2025.
APA
Costa, C. H. S., Bonatto, V., Santos, A. M. dos, Lameira, J., Leitão, A., & Montanari, C. A. (2020). Evaluating QM/MM Free Energy Surfaces for Ranking Cysteine Protease Covalent Inhibitors. Journal of Chemical Information and Modeling, 880-889. doi:10.1021/acs.jcim.9b00847
NLM
Costa CHS, Bonatto V, Santos AM dos, Lameira J, Leitão A, Montanari CA. Evaluating QM/MM Free Energy Surfaces for Ranking Cysteine Protease Covalent Inhibitors [Internet]. Journal of Chemical Information and Modeling. 2020 ; 880-889.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1021/acs.jcim.9b00847
Vancouver
Costa CHS, Bonatto V, Santos AM dos, Lameira J, Leitão A, Montanari CA. Evaluating QM/MM Free Energy Surfaces for Ranking Cysteine Protease Covalent Inhibitors [Internet]. Journal of Chemical Information and Modeling. 2020 ; 880-889.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1021/acs.jcim.9b00847
Artigo de periodico
Assessment of the Cruzain Cysteine Protease Reversible and Irreversible Covalent Inhibition Mechanism (2020)
Silva, JoséRogerio A.; Cianni, Lorenzo ; Araujo, Deborah; Batista, Pedro Henrique Jatai; Vita, Daniela de; Rosini, Fabiana; Leitão, Andrei ; Lameira, Jerônimo ; Montanari, Carlos Alberto
Fonte: Journal of Chemical Information and Modeling. Unidade: IQSC
Assunto: DOENÇA DE CHAGAS
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ABNT
SILVA, JoséRogerio A. et al. Assessment of the Cruzain Cysteine Protease Reversible and Irreversible Covalent Inhibition Mechanism. Journal of Chemical Information and Modeling, v. 60, n. 3, p. 1666-1677, 2020Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.9b01138. Acesso em: 09 nov. 2025.
APA
Silva, J. R. A., Cianni, L., Araujo, D., Batista, P. H. J., Vita, D. de, Rosini, F., et al. (2020). Assessment of the Cruzain Cysteine Protease Reversible and Irreversible Covalent Inhibition Mechanism. Journal of Chemical Information and Modeling, 60( 3), 1666-1677. doi:10.1021/acs.jcim.9b01138
NLM
Silva JRA, Cianni L, Araujo D, Batista PHJ, Vita D de, Rosini F, Leitão A, Lameira J, Montanari CA. Assessment of the Cruzain Cysteine Protease Reversible and Irreversible Covalent Inhibition Mechanism [Internet]. Journal of Chemical Information and Modeling. 2020 ; 60( 3): 1666-1677.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1021/acs.jcim.9b01138
Vancouver
Silva JRA, Cianni L, Araujo D, Batista PHJ, Vita D de, Rosini F, Leitão A, Lameira J, Montanari CA. Assessment of the Cruzain Cysteine Protease Reversible and Irreversible Covalent Inhibition Mechanism [Internet]. Journal of Chemical Information and Modeling. 2020 ; 60( 3): 1666-1677.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1021/acs.jcim.9b01138
Artigo de periodico
Ab Initio Investigation of CO2 Adsorption on 13-Atom 4d Clusters (2020)
Batista, Krys Elly de Araújo ; Restrepo, Vivianne k ; Soares, Marinalva Dias ; Quiles, Marcos Gonçalves ; Piotrowski, Maurício Jeomar ; Silva, Juarez Lopes Ferreira da
Fonte: Journal of Chemical Information and Modeling. Unidade: IQSC
Assunto: CLUSTERS
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ABNT
BATISTA, Krys Elly de Araújo et al. Ab Initio Investigation of CO2 Adsorption on 13-Atom 4d Clusters. Journal of Chemical Information and Modeling, v. 60, p. 537-545, 2020Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.9b00792. Acesso em: 09 nov. 2025.
APA
Batista, K. E. de A., Restrepo, V. k, Soares, M. D., Quiles, M. G., Piotrowski, M. J., & Silva, J. L. F. da. (2020). Ab Initio Investigation of CO2 Adsorption on 13-Atom 4d Clusters. Journal of Chemical Information and Modeling, 60, 537-545. doi:10.1021/acs.jcim.9b00792
NLM
Batista KE de A, Restrepo V k, Soares MD, Quiles MG, Piotrowski MJ, Silva JLF da. Ab Initio Investigation of CO2 Adsorption on 13-Atom 4d Clusters [Internet]. Journal of Chemical Information and Modeling. 2020 ; 60 537-545.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1021/acs.jcim.9b00792
Vancouver
Batista KE de A, Restrepo V k, Soares MD, Quiles MG, Piotrowski MJ, Silva JLF da. Ab Initio Investigation of CO2 Adsorption on 13-Atom 4d Clusters [Internet]. Journal of Chemical Information and Modeling. 2020 ; 60 537-545.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1021/acs.jcim.9b00792
Artigo de periodico
Discovery of potent, reversible, and competitive cruzain inhibitors with trypanocidal activity: a structure-based drug design approach (2020)
Souza, Mariana Laureano de; Rezende Junior, Celso de Oliveira; Ferreira, Rafaela S. ; Chávez, Rocio Marisol Espinoza; Ferreira, Leonardo Luiz Gomes ; Slafer, Brian W.; Magalhães, Luma Godoy; Andricopulo, Renata Krogh; Oliva, Glaucius ; Cruz, Fabio Cardoso; Dias, Luiz Carlos; Andricopulo, Adriano Defini
Fonte: Journal of Chemical Information and Modeling. Unidade: IFSC
Assuntos: TRIPANOSSOMICIDAS, PLANEJAMENTO DE FÁRMACOS, INIBIDORES QUÍMICOS
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ABNT
SOUZA, Mariana Laureano de et al. Discovery of potent, reversible, and competitive cruzain inhibitors with trypanocidal activity: a structure-based drug design approach. Journal of Chemical Information and Modeling, v. 60, n. 2, p. 1028-1041, 2020Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.9b00802. Acesso em: 09 nov. 2025.
APA
Souza, M. L. de, Rezende Junior, C. de O., Ferreira, R. S., Chávez, R. M. E., Ferreira, L. L. G., Slafer, B. W., et al. (2020). Discovery of potent, reversible, and competitive cruzain inhibitors with trypanocidal activity: a structure-based drug design approach. Journal of Chemical Information and Modeling, 60( 2), 1028-1041. doi:10.1021/acs.jcim.9b00802
NLM
Souza ML de, Rezende Junior C de O, Ferreira RS, Chávez RME, Ferreira LLG, Slafer BW, Magalhães LG, Andricopulo RK, Oliva G, Cruz FC, Dias LC, Andricopulo AD. Discovery of potent, reversible, and competitive cruzain inhibitors with trypanocidal activity: a structure-based drug design approach [Internet]. Journal of Chemical Information and Modeling. 2020 ; 60( 2): 1028-1041.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1021/acs.jcim.9b00802
Vancouver
Souza ML de, Rezende Junior C de O, Ferreira RS, Chávez RME, Ferreira LLG, Slafer BW, Magalhães LG, Andricopulo RK, Oliva G, Cruz FC, Dias LC, Andricopulo AD. Discovery of potent, reversible, and competitive cruzain inhibitors with trypanocidal activity: a structure-based drug design approach [Internet]. Journal of Chemical Information and Modeling. 2020 ; 60( 2): 1028-1041.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1021/acs.jcim.9b00802
Artigo de periodico
Chemical space and diversity of the NuBBE database: a chemoinformatic characterization (2019)
Saldívar-González, Fernanda I.; Valli, Marilia; Andricopulo, Adriano Defini ; Bolzani, Vanderlan S.; Medina-Franco, José L.
Fonte: Journal of Chemical Information and Modeling. Unidade: IFSC
Assuntos: ANTINEOPLÁSICOS, PRODUTOS NATURAIS
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ABNT
SALDÍVAR-GONZÁLEZ, Fernanda I. et al. Chemical space and diversity of the NuBBE database: a chemoinformatic characterization. Journal of Chemical Information and Modeling, v. 59, n. Ja 2019, p. 74-85, 2019Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.8b00619. Acesso em: 09 nov. 2025.
APA
Saldívar-González, F. I., Valli, M., Andricopulo, A. D., Bolzani, V. S., & Medina-Franco, J. L. (2019). Chemical space and diversity of the NuBBE database: a chemoinformatic characterization. Journal of Chemical Information and Modeling, 59( Ja 2019), 74-85. doi:10.1021/acs.jcim.8b00619
NLM
Saldívar-González FI, Valli M, Andricopulo AD, Bolzani VS, Medina-Franco JL. Chemical space and diversity of the NuBBE database: a chemoinformatic characterization [Internet]. Journal of Chemical Information and Modeling. 2019 ; 59( Ja 2019): 74-85.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1021/acs.jcim.8b00619
Vancouver
Saldívar-González FI, Valli M, Andricopulo AD, Bolzani VS, Medina-Franco JL. Chemical space and diversity of the NuBBE database: a chemoinformatic characterization [Internet]. Journal of Chemical Information and Modeling. 2019 ; 59( Ja 2019): 74-85.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1021/acs.jcim.8b00619
Artigo de periodico
SuAVE: A Tool for Analyzing Curvature-Dependent Properties in Chemical Interfaces (2019)
Santos, Denys E. S.; Pontes, Frederico J. S.; Lins, Roberto D. ; Coutinho, Kaline Rabelo ; Soares, Thereza A.
Fonte: Journal of Chemical Information and Modeling. Unidade: IF
Assuntos: FLUÍDOS COMPLEXOS, ENDOCITOSE, MEMBRANAS (BIOLOGIA), BIOTECNOLOGIA
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ABNT
SANTOS, Denys E. S. et al. SuAVE: A Tool for Analyzing Curvature-Dependent Properties in Chemical Interfaces. Journal of Chemical Information and Modeling, 2019Tradução . . Disponível em: https://doi-org.ez67.periodicos.capes.gov.br/10.1021/acs.jcim.9b00569. Acesso em: 09 nov. 2025.
APA
Santos, D. E. S., Pontes, F. J. S., Lins, R. D., Coutinho, K. R., & Soares, T. A. (2019). SuAVE: A Tool for Analyzing Curvature-Dependent Properties in Chemical Interfaces. Journal of Chemical Information and Modeling. doi:10.1021/acs.jcim.9b00569
NLM
Santos DES, Pontes FJS, Lins RD, Coutinho KR, Soares TA. SuAVE: A Tool for Analyzing Curvature-Dependent Properties in Chemical Interfaces [Internet]. Journal of Chemical Information and Modeling. 2019 ;[citado 2025 nov. 09 ] Available from: https://doi-org.ez67.periodicos.capes.gov.br/10.1021/acs.jcim.9b00569
Vancouver
Santos DES, Pontes FJS, Lins RD, Coutinho KR, Soares TA. SuAVE: A Tool for Analyzing Curvature-Dependent Properties in Chemical Interfaces [Internet]. Journal of Chemical Information and Modeling. 2019 ;[citado 2025 nov. 09 ] Available from: https://doi-org.ez67.periodicos.capes.gov.br/10.1021/acs.jcim.9b00569
Artigo de periodico
Experimental–computational study of carbon nanotube effects on mitochondrial respiration: in silico nano-QSPR machine learning models based on new raman spectra transform with markov–shannon entropy invariants (2017)
González-Durruthy, Michael; Alberici, Luciane C.; Curti, Carlos; Naal, Zeki; Sawazaki, David Tatsuo A; Vázquez-Naya, José M.; González-Díaz, Humberto; Munteanu, Cristian R.
Fonte: Journal of Chemical Information and Modeling. Unidade: FCFRP
Assuntos: ENTROPIA, REGRESSÃO LINEAR, MITOCÔNDRIAS, NANOTUBOS DE CARBONO, BIOMEDICINA, OXIGÊNIO
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ABNT
GONZÁLEZ-DURRUTHY, Michael et al. Experimental–computational study of carbon nanotube effects on mitochondrial respiration: in silico nano-QSPR machine learning models based on new raman spectra transform with markov–shannon entropy invariants. Journal of Chemical Information and Modeling, v. 57, n. 5, p. 1029-1044, 2017Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.6b00458. Acesso em: 09 nov. 2025.
APA
González-Durruthy, M., Alberici, L. C., Curti, C., Naal, Z., Sawazaki, D. T. A., Vázquez-Naya, J. M., et al. (2017). Experimental–computational study of carbon nanotube effects on mitochondrial respiration: in silico nano-QSPR machine learning models based on new raman spectra transform with markov–shannon entropy invariants. Journal of Chemical Information and Modeling, 57( 5), 1029-1044. doi:10.1021/acs.jcim.6b00458
NLM
González-Durruthy M, Alberici LC, Curti C, Naal Z, Sawazaki DTA, Vázquez-Naya JM, González-Díaz H, Munteanu CR. Experimental–computational study of carbon nanotube effects on mitochondrial respiration: in silico nano-QSPR machine learning models based on new raman spectra transform with markov–shannon entropy invariants [Internet]. Journal of Chemical Information and Modeling. 2017 ; 57( 5): 1029-1044.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1021/acs.jcim.6b00458
Vancouver
González-Durruthy M, Alberici LC, Curti C, Naal Z, Sawazaki DTA, Vázquez-Naya JM, González-Díaz H, Munteanu CR. Experimental–computational study of carbon nanotube effects on mitochondrial respiration: in silico nano-QSPR machine learning models based on new raman spectra transform with markov–shannon entropy invariants [Internet]. Journal of Chemical Information and Modeling. 2017 ; 57( 5): 1029-1044.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1021/acs.jcim.6b00458

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