ReP USP - Resultado da busca

Artigo de periodico
Machine learning-based virtual screening of antibacterial agents against methicillin-susceptible and resistant staphylococcus aureus (2024)
Fernandes, Philipe Oliveira ; Dias, Anna Letícia Teotonio; Santos Júnior, Valtair Severino dos ; Serafim, Mateus Sá Magalhães ; Sousa, Yamara Viana; Monteiro, Gustavo Claro ; Coutinho, Isabel Duarte ; Valli, Marilia ; Verzola, Marina Mol Sena Andrade; Ottoni, Flaviano Melo; Pádua, Rodrigo Maia de; Oda, Fernando Bombarda ; Santos, André Gonzaga dos ; Andricopulo, Adriano Defini ; Bolzani, Vanderlan da Silva ; Mota, Bruno Eduardo Fernandes; Alves, Ricardo José; Oliveira, Renata Barbosa de ; Kronenberger, Thales ; Maltarollo, Vinícius Gonçalves
Source: Journal of Chemical Information and Modeling. Unidade: IFSC
Subjects: BACTÉRIAS, AGENTES ANTIMICROBIANOS, CRISTALOGRAFIA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
FERNANDES, Philipe Oliveira et al. Machine learning-based virtual screening of antibacterial agents against methicillin-susceptible and resistant staphylococcus aureus. Journal of Chemical Information and Modeling, v. 64, n. 6, p. 1932-1944 + supporting information, 2024Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.4c00087. Acesso em: 13 maio 2024.
APA
Fernandes, P. O., Dias, A. L. T., Santos Júnior, V. S. dos, Serafim, M. S. M., Sousa, Y. V., Monteiro, G. C., et al. (2024). Machine learning-based virtual screening of antibacterial agents against methicillin-susceptible and resistant staphylococcus aureus. Journal of Chemical Information and Modeling, 64( 6), 1932-1944 + supporting information. doi:10.1021/acs.jcim.4c00087
NLM
Fernandes PO, Dias ALT, Santos Júnior VS dos, Serafim MSM, Sousa YV, Monteiro GC, Coutinho ID, Valli M, Verzola MMSA, Ottoni FM, Pádua RM de, Oda FB, Santos AG dos, Andricopulo AD, Bolzani V da S, Mota BEF, Alves RJ, Oliveira RB de, Kronenberger T, Maltarollo VG. Machine learning-based virtual screening of antibacterial agents against methicillin-susceptible and resistant staphylococcus aureus [Internet]. Journal of Chemical Information and Modeling. 2024 ; 64( 6): 1932-1944 + supporting information.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.4c00087
Vancouver
Fernandes PO, Dias ALT, Santos Júnior VS dos, Serafim MSM, Sousa YV, Monteiro GC, Coutinho ID, Valli M, Verzola MMSA, Ottoni FM, Pádua RM de, Oda FB, Santos AG dos, Andricopulo AD, Bolzani V da S, Mota BEF, Alves RJ, Oliveira RB de, Kronenberger T, Maltarollo VG. Machine learning-based virtual screening of antibacterial agents against methicillin-susceptible and resistant staphylococcus aureus [Internet]. Journal of Chemical Information and Modeling. 2024 ; 64( 6): 1932-1944 + supporting information.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.4c00087
Artigo de periodico
Decoding Van der Waals Impact on Chirality Transfer in Perovskite Structures: Density Functional Theory Insights (2024)
González, José E.; Besse, Rafael; Lima, Matheus P.; Silva, Juarez Lopes Ferreira da
Source: Journal of Chemical Information and Modeling. Unidade: IQSC
Subjects: ENERGIA, QUÍMICA TEÓRICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
GONZÁLEZ, José E. et al. Decoding Van der Waals Impact on Chirality Transfer in Perovskite Structures: Density Functional Theory Insights. Journal of Chemical Information and Modeling, v. 64, n. 4, p. 1306–1318, 2024Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.3c01895. Acesso em: 13 maio 2024.
APA
González, J. E., Besse, R., Lima, M. P., & Silva, J. L. F. da. (2024). Decoding Van der Waals Impact on Chirality Transfer in Perovskite Structures: Density Functional Theory Insights. Journal of Chemical Information and Modeling, 64( 4), 1306–1318. doi:10.1021/acs.jcim.3c01895
NLM
González JE, Besse R, Lima MP, Silva JLF da. Decoding Van der Waals Impact on Chirality Transfer in Perovskite Structures: Density Functional Theory Insights [Internet]. Journal of Chemical Information and Modeling. 2024 ;64( 4): 1306–1318.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.3c01895
Vancouver
González JE, Besse R, Lima MP, Silva JLF da. Decoding Van der Waals Impact on Chirality Transfer in Perovskite Structures: Density Functional Theory Insights [Internet]. Journal of Chemical Information and Modeling. 2024 ;64( 4): 1306–1318.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.3c01895
Artigo de periodico
The Impact of Interdisciplinary, Gender and Geographic Distributions on the Citation Patterns of the Journal of Chemical Information and Modeling (2024)
Prati, Ronaldo C.; Rodrigues, Bruno S. M.; Aragão, Iberis; Soares, Thereza A. ; Quiles, Marcos Gonçalves ; Silva, Juarez Lopes Ferreira da
Source: Journal of Chemical Information and Modeling. Unidade: IQSC
Subjects: BIOENGENHARIA, BIOTECNOLOGIA, BIOLOGIA, MATERIAIS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
PRATI, Ronaldo C. et al. The Impact of Interdisciplinary, Gender and Geographic Distributions on the Citation Patterns of the Journal of Chemical Information and Modeling. Journal of Chemical Information and Modeling, v. 64, n. 4, p. 1107–1111, 2024Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.3c02014. Acesso em: 13 maio 2024.
APA
Prati, R. C., Rodrigues, B. S. M., Aragão, I., Soares, T. A., Quiles, M. G., & Silva, J. L. F. da. (2024). The Impact of Interdisciplinary, Gender and Geographic Distributions on the Citation Patterns of the Journal of Chemical Information and Modeling. Journal of Chemical Information and Modeling, 64( 4), 1107–1111. doi:10.1021/acs.jcim.3c02014
NLM
Prati RC, Rodrigues BSM, Aragão I, Soares TA, Quiles MG, Silva JLF da. The Impact of Interdisciplinary, Gender and Geographic Distributions on the Citation Patterns of the Journal of Chemical Information and Modeling [Internet]. Journal of Chemical Information and Modeling. 2024 ;64( 4): 1107–1111.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.3c02014
Vancouver
Prati RC, Rodrigues BSM, Aragão I, Soares TA, Quiles MG, Silva JLF da. The Impact of Interdisciplinary, Gender and Geographic Distributions on the Citation Patterns of the Journal of Chemical Information and Modeling [Internet]. Journal of Chemical Information and Modeling. 2024 ;64( 4): 1107–1111.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.3c02014
Artigo de periodico-carta/editorial
Guidelines for reporting molecular dynamics simulations in JCIM publications. [Editorial] (2023)
Soares, Thereza A. ; Cournia, Zoe; Naidoo, Kevin J.; Amaro, Rommie E.; Wahab, Habibah A.; Merz, Kenneth
Source: Journal of Chemical Information and Modeling. Unidade: FFCLRP
Subjects: QUÍMICA TEÓRICA, MOLÉCULA, PESQUISA CIENTÍFICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
SOARES, Thereza A. et al. Guidelines for reporting molecular dynamics simulations in JCIM publications. [Editorial]. Journal of Chemical Information and Modeling. Washington: Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo. Disponível em: https://doi.org/10.1021/acs.jcim.3c00599. Acesso em: 13 maio 2024. , 2023
APA
Soares, T. A., Cournia, Z., Naidoo, K. J., Amaro, R. E., Wahab, H. A., & Merz, K. (2023). Guidelines for reporting molecular dynamics simulations in JCIM publications. [Editorial]. Journal of Chemical Information and Modeling. Washington: Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo. doi:10.1021/acs.jcim.3c00599
NLM
Soares TA, Cournia Z, Naidoo KJ, Amaro RE, Wahab HA, Merz K. Guidelines for reporting molecular dynamics simulations in JCIM publications. [Editorial] [Internet]. Journal of Chemical Information and Modeling. 2023 ; 63( 11): 3227-3229.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.3c00599
Vancouver
Soares TA, Cournia Z, Naidoo KJ, Amaro RE, Wahab HA, Merz K. Guidelines for reporting molecular dynamics simulations in JCIM publications. [Editorial] [Internet]. Journal of Chemical Information and Modeling. 2023 ; 63( 11): 3227-3229.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.3c00599
Artigo de periodico
Molecular dynamics simulations of the human ecto-5′-nucleotidase (h-ecto-5′-NT, CD73): insights into protein flexibility and binding site dynamics (2023)
Viviani, Lucas Gasparello ; Kokh, Daria B ; Wade, Rebecca C ; Amaral, Antonia Tavares do
Source: Journal of Chemical Information and Modeling. Unidade: IQ
Subjects: ESTRUTURA QUÍMICA, PROTEÍNAS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
VIVIANI, Lucas Gasparello et al. Molecular dynamics simulations of the human ecto-5′-nucleotidase (h-ecto-5′-NT, CD73): insights into protein flexibility and binding site dynamics. Journal of Chemical Information and Modeling, v. 63, n. 15, p. 4691-4707, 2023Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.3c01068. Acesso em: 13 maio 2024.
APA
Viviani, L. G., Kokh, D. B., Wade, R. C., & Amaral, A. T. do. (2023). Molecular dynamics simulations of the human ecto-5′-nucleotidase (h-ecto-5′-NT, CD73): insights into protein flexibility and binding site dynamics. Journal of Chemical Information and Modeling, 63( 15), 4691-4707. doi:10.1021/acs.jcim.3c01068
NLM
Viviani LG, Kokh DB, Wade RC, Amaral AT do. Molecular dynamics simulations of the human ecto-5′-nucleotidase (h-ecto-5′-NT, CD73): insights into protein flexibility and binding site dynamics [Internet]. Journal of Chemical Information and Modeling. 2023 ; 63( 15): 4691-4707.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.3c01068
Vancouver
Viviani LG, Kokh DB, Wade RC, Amaral AT do. Molecular dynamics simulations of the human ecto-5′-nucleotidase (h-ecto-5′-NT, CD73): insights into protein flexibility and binding site dynamics [Internet]. Journal of Chemical Information and Modeling. 2023 ; 63( 15): 4691-4707.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.3c01068
Artigo de periodico
Dissecting reaction mechanisms and catalytic contributions in Flavoprotein fumarate Reductases (2023)
Curtolo, Felipe ; Arantes, Guilherme Menegon
Source: Journal of Chemical Information and Modeling. Unidade: IQ
Subjects: PROTEÍNAS, PEPTÍDEOS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
CURTOLO, Felipe e ARANTES, Guilherme Menegon. Dissecting reaction mechanisms and catalytic contributions in Flavoprotein fumarate Reductases. Journal of Chemical Information and Modeling, v. 63, p. 3510−3520, 2023Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.3c00292. Acesso em: 13 maio 2024.
APA
Curtolo, F., & Arantes, G. M. (2023). Dissecting reaction mechanisms and catalytic contributions in Flavoprotein fumarate Reductases. Journal of Chemical Information and Modeling, 63, 3510−3520. doi:10.1021/acs.jcim.3c00292
NLM
Curtolo F, Arantes GM. Dissecting reaction mechanisms and catalytic contributions in Flavoprotein fumarate Reductases [Internet]. Journal of Chemical Information and Modeling. 2023 ; 63 3510−3520.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.3c00292
Vancouver
Curtolo F, Arantes GM. Dissecting reaction mechanisms and catalytic contributions in Flavoprotein fumarate Reductases [Internet]. Journal of Chemical Information and Modeling. 2023 ; 63 3510−3520.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.3c00292
Artigo de periodico
Artificial intelligence agents for materials sciences (2023)
Oliveira Junior, Osvaldo Novais de ; Christino, Leonardo Milhomem Franco; Oliveira, Maria Cristina Ferreira de ; Paulovich, Fernando Vieira
Source: Journal of Chemical Information and Modeling. Unidades: IFSC, ICMC
Subjects: ALGORITMOS, APRENDIZADO COMPUTACIONAL, GENÔMICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
OLIVEIRA JUNIOR, Osvaldo Novais de et al. Artificial intelligence agents for materials sciences. Journal of Chemical Information and Modeling, v. 63, n. 24, p. 7605-7609, 2023Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.3c01778. Acesso em: 13 maio 2024.
APA
Oliveira Junior, O. N. de, Christino, L. M. F., Oliveira, M. C. F. de, & Paulovich, F. V. (2023). Artificial intelligence agents for materials sciences. Journal of Chemical Information and Modeling, 63( 24), 7605-7609. doi:10.1021/acs.jcim.3c01778
NLM
Oliveira Junior ON de, Christino LMF, Oliveira MCF de, Paulovich FV. Artificial intelligence agents for materials sciences [Internet]. Journal of Chemical Information and Modeling. 2023 ; 63( 24): 7605-7609.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.3c01778
Vancouver
Oliveira Junior ON de, Christino LMF, Oliveira MCF de, Paulovich FV. Artificial intelligence agents for materials sciences [Internet]. Journal of Chemical Information and Modeling. 2023 ; 63( 24): 7605-7609.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.3c01778
Artigo de periodico-carta/editorial
Computational chemistry in Asia [Editorial] (2022)
Wei, Guo-Wei; Soares, Thereza A. ; Wahab, Habibah A.; Wang, Renxiao
Source: Journal of Chemical Information and Modeling. Unidade: FFCLRP
Subjects: PERIÓDICOS CIENTÍFICOS, QUÍMICA, QUÍMICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
WEI, Guo-Wei et al. Computational chemistry in Asia [Editorial]. Journal of Chemical Information and Modeling. Washington: Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo. Disponível em: https://doi.org/10.1021/acs.jcim.2c01050. Acesso em: 13 maio 2024. , 2022
APA
Wei, G. -W., Soares, T. A., Wahab, H. A., & Wang, R. (2022). Computational chemistry in Asia [Editorial]. Journal of Chemical Information and Modeling. Washington: Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo. doi:10.1021/acs.jcim.2c01050
NLM
Wei G-W, Soares TA, Wahab HA, Wang R. Computational chemistry in Asia [Editorial] [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62( 21): 5035-5037.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.2c01050
Vancouver
Wei G-W, Soares TA, Wahab HA, Wang R. Computational chemistry in Asia [Editorial] [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62( 21): 5035-5037.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.2c01050
Artigo de periodico
Surface Assessment via Grid Evaluation (SuAVE) for Every Surface Curvature and Cavity Shape (2022)
Santos, Denys ; Coutinho, Kaline Rabelo ; Silva, Thereza Amélia Soares da
Source: Journal of Chemical Information and Modeling. Unidades: IF, FFCLRP
Subjects: FÍSICO-QUÍMICA, FÍSICA MOLECULAR, SOFTWARE ESTATÍSTICO PARA MICROCOMPUTADORES, LIPÍDEOS DA MEMBRANA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
SANTOS, Denys e COUTINHO, Kaline Rabelo e SILVA, Thereza Amélia Soares da. Surface Assessment via Grid Evaluation (SuAVE) for Every Surface Curvature and Cavity Shape. Journal of Chemical Information and Modeling, v. 62, n. 19, p. 4690-4701, 2022Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.2c00673. Acesso em: 13 maio 2024.
APA
Santos, D., Coutinho, K. R., & Silva, T. A. S. da. (2022). Surface Assessment via Grid Evaluation (SuAVE) for Every Surface Curvature and Cavity Shape. Journal of Chemical Information and Modeling, 62( 19), 4690-4701. doi:10.1021/acs.jcim.2c00673
NLM
Santos D, Coutinho KR, Silva TAS da. Surface Assessment via Grid Evaluation (SuAVE) for Every Surface Curvature and Cavity Shape [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62( 19): 4690-4701.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.2c00673
Vancouver
Santos D, Coutinho KR, Silva TAS da. Surface Assessment via Grid Evaluation (SuAVE) for Every Surface Curvature and Cavity Shape [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62( 19): 4690-4701.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.2c00673
Artigo de periodico
Bias amplification in gender, gender identity, and geographical affiliation (2022)
Cascella, Michele; Silva, Thereza Amélia Soares da
Source: Journal of Chemical Information and Modeling. Unidade: FFCLRP
Subjects: PRECONCEITO, PESQUISA CIENTÍFICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
CASCELLA, Michele e SILVA, Thereza Amélia Soares da. Bias amplification in gender, gender identity, and geographical affiliation. Journal of Chemical Information and Modeling, v. 62, n. 24, p. 6297-6301, 2022Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.2c00533. Acesso em: 13 maio 2024.
APA
Cascella, M., & Silva, T. A. S. da. (2022). Bias amplification in gender, gender identity, and geographical affiliation. Journal of Chemical Information and Modeling, 62( 24), 6297-6301. doi:10.1021/acs.jcim.2c00533
NLM
Cascella M, Silva TAS da. Bias amplification in gender, gender identity, and geographical affiliation [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62( 24): 6297-6301.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.2c00533
Vancouver
Cascella M, Silva TAS da. Bias amplification in gender, gender identity, and geographical affiliation [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62( 24): 6297-6301.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.2c00533
Artigo de periodico
Discovery of new Zika protease and polymerase inhibitors through the open science collaboration Project OpenZika (2022)
Mottin, Melina ; Sousa, Bruna Katiele de Paula ; Mesquita, Nathalya Cristina de Moraes Roso; Oliveira, Ketllyn Irene Zagato de; Noske, Gabriela Dias; Sartori, Geraldo Rodrigues ; Albuquerque, Aline de Oliveira; Urbina, Fabio; Puhl, Ana C. ; Moreira Filho, José Teófilo; Souza, Guilherme Eduardo de ; Guido, Rafael Victorio Carvalho ; Muratov, Eugene ; Neves, Bruno Junior ; Silva, João Hermínio Martins da ; Clark, Alex E.; Siqueira Neto, Jair L. ; Perryman, Alexander L.; Oliva, Glaucius ; Ekins, Sean ; Andrade, Carolina Horta
Source: Journal of Chemical Information and Modeling. Unidade: IFSC
Subjects: ZIKA VÍRUS, PLANEJAMENTO DE FÁRMACOS, ANTIVIRAIS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
MOTTIN, Melina et al. Discovery of new Zika protease and polymerase inhibitors through the open science collaboration Project OpenZika. Journal of Chemical Information and Modeling, v. 62, n. 24, p. 6825-6843, 2022Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.2c00596. Acesso em: 13 maio 2024.
APA
Mottin, M., Sousa, B. K. de P., Mesquita, N. C. de M. R., Oliveira, K. I. Z. de, Noske, G. D., Sartori, G. R., et al. (2022). Discovery of new Zika protease and polymerase inhibitors through the open science collaboration Project OpenZika. Journal of Chemical Information and Modeling, 62( 24), 6825-6843. doi:10.1021/acs.jcim.2c00596
NLM
Mottin M, Sousa BK de P, Mesquita NC de MR, Oliveira KIZ de, Noske GD, Sartori GR, Albuquerque A de O, Urbina F, Puhl AC, Moreira Filho JT, Souza GE de, Guido RVC, Muratov E, Neves BJ, Silva JHM da, Clark AE, Siqueira Neto JL, Perryman AL, Oliva G, Ekins S, Andrade CH. Discovery of new Zika protease and polymerase inhibitors through the open science collaboration Project OpenZika [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62( 24): 6825-6843.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.2c00596
Vancouver
Mottin M, Sousa BK de P, Mesquita NC de MR, Oliveira KIZ de, Noske GD, Sartori GR, Albuquerque A de O, Urbina F, Puhl AC, Moreira Filho JT, Souza GE de, Guido RVC, Muratov E, Neves BJ, Silva JHM da, Clark AE, Siqueira Neto JL, Perryman AL, Oliva G, Ekins S, Andrade CH. Discovery of new Zika protease and polymerase inhibitors through the open science collaboration Project OpenZika [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62( 24): 6825-6843.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.2c00596
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
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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: 13 maio 2024.
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 2024 maio 13 ] 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 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.2c00466
Artigo de periodico
Prioritizing virtual screening with interpretable interaction Fingerprints (2022)
Fassio, Alexandre Victor ; Shub, Laura ; Ponzoni, Luca ; McKinley, Jessica ; O’Meara, Matthew J. ; Ferreira, Rafaela S.; Keiser, Michael J. ; Minardi, Raquel C. de Melo
Source: Journal of Chemical Information and Modeling. Unidade: IFSC
Subjects: APRENDIZADO COMPUTACIONAL, FÁRMACOS (ESTUDO;DESENVOLVIMENTO)
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
FASSIO, Alexandre Victor et al. Prioritizing virtual screening with interpretable interaction Fingerprints. Journal of Chemical Information and Modeling, v. 62, n. 18, p. 4300-4318, 2022Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.2c00695. Acesso em: 13 maio 2024.
APA
Fassio, A. V., Shub, L., Ponzoni, L., McKinley, J., O’Meara, M. J., Ferreira, R. S., et al. (2022). Prioritizing virtual screening with interpretable interaction Fingerprints. Journal of Chemical Information and Modeling, 62( 18), 4300-4318. doi:10.1021/acs.jcim.2c00695
NLM
Fassio AV, Shub L, Ponzoni L, McKinley J, O’Meara MJ, Ferreira RS, Keiser MJ, Minardi RC de M. Prioritizing virtual screening with interpretable interaction Fingerprints [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62( 18): 4300-4318.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.2c00695
Vancouver
Fassio AV, Shub L, Ponzoni L, McKinley J, O’Meara MJ, Ferreira RS, Keiser MJ, Minardi RC de M. Prioritizing virtual screening with interpretable interaction Fingerprints [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62( 18): 4300-4318.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.2c00695
Artigo de periodico-carta/editorial
Celebrating diversity, equity, inclusion, and respect in computational and theoretical chemistry [Editorial] (2022)
Cournia, Zoe; Soares, Thereza A. ; Wahab, Habibah A.; Amaro, Rommie E.
Source: Journal of Chemical Information and Modeling. Unidade: FFCLRP
Subjects: PERIÓDICOS CIENTÍFICOS, QUÍMICA TEÓRICA, CIÊNCIA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
COURNIA, Zoe et al. Celebrating diversity, equity, inclusion, and respect in computational and theoretical chemistry [Editorial]. Journal of Chemical Information and Modeling. Washington: Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo. Disponível em: https://doi.org/10.1021/acs.jcim.2c01543. Acesso em: 13 maio 2024. , 2022
APA
Cournia, Z., Soares, T. A., Wahab, H. A., & Amaro, R. E. (2022). Celebrating diversity, equity, inclusion, and respect in computational and theoretical chemistry [Editorial]. Journal of Chemical Information and Modeling. Washington: Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo. doi:10.1021/acs.jcim.2c01543
NLM
Cournia Z, Soares TA, Wahab HA, Amaro RE. Celebrating diversity, equity, inclusion, and respect in computational and theoretical chemistry [Editorial] [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62( 24): 6287-6291.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.2c01543
Vancouver
Cournia Z, Soares TA, Wahab HA, Amaro RE. Celebrating diversity, equity, inclusion, and respect in computational and theoretical chemistry [Editorial] [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62( 24): 6287-6291.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.2c01543
Artigo de periodico-carta/editorial
The (Re)-evolution of Quantitative Structure–Activity Relationship (QSAR) studies propelled by the surge of machine learning methods [Editorial] (2022)
Soares, Thereza A. ; Alves, Ariane Ferreira Nunes; Mazzolari, Angelica; Ruggiu, Fiorella; Wei, Guo-Wei; Merz, Kenneth
Source: Journal of Chemical Information and Modeling. Unidade: FFCLRP
Subjects: APRENDIZADO COMPUTACIONAL, MODELOS MATEMÁTICOS, ESTRUTURA MOLECULAR (QUÍMICA TEÓRICA)
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
SOARES, Thereza A. et al. The (Re)-evolution of Quantitative Structure–Activity Relationship (QSAR) studies propelled by the surge of machine learning methods [Editorial]. Journal of Chemical Information and Modeling. Washington: Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo. Disponível em: https://doi.org/10.1021/acs.jcim.2c01422. Acesso em: 13 maio 2024. , 2022
APA
Soares, T. A., Alves, A. F. N., Mazzolari, A., Ruggiu, F., Wei, G. -W., & Merz, K. (2022). The (Re)-evolution of Quantitative Structure–Activity Relationship (QSAR) studies propelled by the surge of machine learning methods [Editorial]. Journal of Chemical Information and Modeling. Washington: Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo. doi:10.1021/acs.jcim.2c01422
NLM
Soares TA, Alves AFN, Mazzolari A, Ruggiu F, Wei G-W, Merz K. The (Re)-evolution of Quantitative Structure–Activity Relationship (QSAR) studies propelled by the surge of machine learning methods [Editorial] [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62( 22): 5317-5320.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.2c01422
Vancouver
Soares TA, Alves AFN, Mazzolari A, Ruggiu F, Wei G-W, Merz K. The (Re)-evolution of Quantitative Structure–Activity Relationship (QSAR) studies propelled by the surge of machine learning methods [Editorial] [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62( 22): 5317-5320.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.2c01422
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
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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: 13 maio 2024.
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 2024 maio 13 ] 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 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.1c01573
Artigo de periodico
Theoretical Framework Based on Molecular Dynamics and Data Mining Analyses for the Study of Potential Energy Surfaces of FiniteSize Particles (2022)
Mendonça, João Paulo A. de ; Calderan, Felipe V.; Lourenço, Tuanan da Costa ; Quiles, Marcos G.; Silva, Juarez Lopes Ferreira da
Source: Journal of Chemical Information and Modeling. Unidade: IQSC
Subjects: COMBUSTÍVEIS, COBRE, NANOCOMPOSITOS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
MENDONÇA, João Paulo A. de et al. Theoretical Framework Based on Molecular Dynamics and Data Mining Analyses for the Study of Potential Energy Surfaces of FiniteSize Particles. Journal of Chemical Information and Modeling, v. 27, p. 5503-5512, 2022Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.2c00957. Acesso em: 13 maio 2024.
APA
Mendonça, J. P. A. de, Calderan, F. V., Lourenço, T. da C., Quiles, M. G., & Silva, J. L. F. da. (2022). Theoretical Framework Based on Molecular Dynamics and Data Mining Analyses for the Study of Potential Energy Surfaces of FiniteSize Particles. Journal of Chemical Information and Modeling, 27, 5503-5512. doi:10.1021/acs.jcim.2c00957
NLM
Mendonça JPA de, Calderan FV, Lourenço T da C, Quiles MG, Silva JLF da. Theoretical Framework Based on Molecular Dynamics and Data Mining Analyses for the Study of Potential Energy Surfaces of FiniteSize Particles [Internet]. Journal of Chemical Information and Modeling. 2022 ; 27 5503-5512.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.2c00957
Vancouver
Mendonça JPA de, Calderan FV, Lourenço T da C, Quiles MG, Silva JLF da. Theoretical Framework Based on Molecular Dynamics and Data Mining Analyses for the Study of Potential Energy Surfaces of FiniteSize Particles [Internet]. Journal of Chemical Information and Modeling. 2022 ; 27 5503-5512.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.2c00957
Artigo de periodico
SMICLR: Contrastive Learning on Multiple Molecular Representations for Semisupervised and Unsupervised Representation Learning (2022)
Pinheiro, Gabriel A.; Silva, Juarez Lopes Ferreira da ; Quiles, Marcos Gonçalves
Source: Journal of Chemical Information and Modeling. Unidade: IQSC
Subjects: MODELAGEM MOLECULAR, MOLÉCULA, QUÍMICA TEÓRICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
PINHEIRO, Gabriel A. e SILVA, Juarez Lopes Ferreira da e QUILES, Marcos Gonçalves. SMICLR: Contrastive Learning on Multiple Molecular Representations for Semisupervised and Unsupervised Representation Learning. Journal of Chemical Information and Modeling, v. 62, n. 17, p. 3948–3960, 2022Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.2c00521. Acesso em: 13 maio 2024.
APA
Pinheiro, G. A., Silva, J. L. F. da, & Quiles, M. G. (2022). SMICLR: Contrastive Learning on Multiple Molecular Representations for Semisupervised and Unsupervised Representation Learning. Journal of Chemical Information and Modeling, 62( 17), 3948–3960. doi:10.1021/acs.jcim.2c00521
NLM
Pinheiro GA, Silva JLF da, Quiles MG. SMICLR: Contrastive Learning on Multiple Molecular Representations for Semisupervised and Unsupervised Representation Learning [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62( 17): 3948–3960.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.2c00521
Vancouver
Pinheiro GA, Silva JLF da, Quiles MG. SMICLR: Contrastive Learning on Multiple Molecular Representations for Semisupervised and Unsupervised Representation Learning [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62( 17): 3948–3960.[citado 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.2c00521
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
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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: 13 maio 2024.
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 2024 maio 13 ] 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 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.2c00748
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
Source: Journal of Chemical Information and Modeling. Unidade: IQ
Subjects: ELÉTRONS, PEPTÍDEOS, PROTEÍNAS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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: 13 maio 2024.
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 2024 maio 13 ] 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 2024 maio 13 ] Available from: https://doi.org/10.1021/acs.jcim.1c00008

USP Schools

ReP

Filtros

USP Schools

Departament

Authors

USP affiliated authors

Date published

Subjects

Grupo de pesquisa

Funding Agencies

Indexado em

Normalized affiliation

Non normalized affiliation

Countries of institutions of collaboration