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Artigo de periodico
Antioxidant and chelating properties of phenolic compounds of agro-industrial waste of Carapa guianensis: theoretical insights for food and pharmaceutical applications (2025)
Santos, Neidy S. S. dos ; Surfin, Loubenky; Silva, William; Cunha, Antonio Rodrigues da ; Georg, Herbert; Coutinho, Kaline ; Canuto, Sylvio ; Gester, Rodrigo
Source: Journal of Molecular Modeling. Unidade: IF
Subjects: MODELAGEM MOLECULAR, ESTRUTURA MOLECULAR (FÍSICA MODERNA), QUÍMICA COMPUTACIONAL, QUÍMICA SUPRAMOLECULAR
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ABNT
SANTOS, Neidy S. S. dos et al. Antioxidant and chelating properties of phenolic compounds of agro-industrial waste of Carapa guianensis: theoretical insights for food and pharmaceutical applications. Journal of Molecular Modeling, 2025Tradução . . Disponível em: https://doi.org/10.1007/s00894-025-06517-2. Acesso em: 04 maio 2026.
APA
Santos, N. S. S. dos, Surfin, L., Silva, W., Cunha, A. R. da, Georg, H., Coutinho, K., et al. (2025). Antioxidant and chelating properties of phenolic compounds of agro-industrial waste of Carapa guianensis: theoretical insights for food and pharmaceutical applications. Journal of Molecular Modeling. doi:10.1007/s00894-025-06517-2
NLM
Santos NSS dos, Surfin L, Silva W, Cunha AR da, Georg H, Coutinho K, Canuto S, Gester R. Antioxidant and chelating properties of phenolic compounds of agro-industrial waste of Carapa guianensis: theoretical insights for food and pharmaceutical applications [Internet]. Journal of Molecular Modeling. 2025 ;[citado 2026 maio 04 ] Available from: https://doi.org/10.1007/s00894-025-06517-2
Vancouver
Santos NSS dos, Surfin L, Silva W, Cunha AR da, Georg H, Coutinho K, Canuto S, Gester R. Antioxidant and chelating properties of phenolic compounds of agro-industrial waste of Carapa guianensis: theoretical insights for food and pharmaceutical applications [Internet]. Journal of Molecular Modeling. 2025 ;[citado 2026 maio 04 ] Available from: https://doi.org/10.1007/s00894-025-06517-2
Artigo de periodico
Stereochemical determination of hydroxylated derivatives of progesterone using DFT NMR calculations and DP4+ probability (2025)
Rambo, Cassia R. ; Paula, Samuel Filipe Cardoso de ; Porto, Andre Luiz Meleiro ; Rosset, Isac George
Source: Journal of Molecular Modeling. Unidade: IQSC
Subjects: ESTEREOQUÍMICA, RESSONÂNCIA MAGNÉTICA NUCLEAR, PROGESTERONA
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ABNT
RAMBO, Cassia R. et al. Stereochemical determination of hydroxylated derivatives of progesterone using DFT NMR calculations and DP4+ probability. Journal of Molecular Modeling, v. 31, p. art. 309 ( 1-7), 2025Tradução . . Disponível em: https://doi.org/10.1007/s00894-025-06547-w. Acesso em: 04 maio 2026.
APA
Rambo, C. R., Paula, S. F. C. de, Porto, A. L. M., & Rosset, I. G. (2025). Stereochemical determination of hydroxylated derivatives of progesterone using DFT NMR calculations and DP4+ probability. Journal of Molecular Modeling, 31, art. 309 ( 1-7). doi:10.1007/s00894-025-06547-w
NLM
Rambo CR, Paula SFC de, Porto ALM, Rosset IG. Stereochemical determination of hydroxylated derivatives of progesterone using DFT NMR calculations and DP4+ probability [Internet]. Journal of Molecular Modeling. 2025 ; 31 art. 309 ( 1-7).[citado 2026 maio 04 ] Available from: https://doi.org/10.1007/s00894-025-06547-w
Vancouver
Rambo CR, Paula SFC de, Porto ALM, Rosset IG. Stereochemical determination of hydroxylated derivatives of progesterone using DFT NMR calculations and DP4+ probability [Internet]. Journal of Molecular Modeling. 2025 ; 31 art. 309 ( 1-7).[citado 2026 maio 04 ] Available from: https://doi.org/10.1007/s00894-025-06547-w
Artigo de periodico
How do physicochemical properties contribute to inhibitory activity of promising peptides against Zika Virus NS3 protease? (2024)
Savino, Débora Feliciano; Silva, João Vitor da ; Santos, Soraya da Silva ; Lourenço, Felipe Rebello ; Giarolla, Jeanine
Source: Journal of Molecular Modeling. Unidade: FCF
Subjects: ZIKA VÍRUS, PEPTÍDEOS
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ABNT
SAVINO, Débora Feliciano et al. How do physicochemical properties contribute to inhibitory activity of promising peptides against Zika Virus NS3 protease?. Journal of Molecular Modeling, v. 30, n. 2, p. 1-19, 2024Tradução . . Disponível em: https://dx.doi.org/10.1007/s00894-024-05843-1. Acesso em: 04 maio 2026.
APA
Savino, D. F., Silva, J. V. da, Santos, S. da S., Lourenço, F. R., & Giarolla, J. (2024). How do physicochemical properties contribute to inhibitory activity of promising peptides against Zika Virus NS3 protease? Journal of Molecular Modeling, 30( 2), 1-19. doi:10.1007/s00894-024-05843-1
NLM
Savino DF, Silva JV da, Santos S da S, Lourenço FR, Giarolla J. How do physicochemical properties contribute to inhibitory activity of promising peptides against Zika Virus NS3 protease? [Internet]. Journal of Molecular Modeling. 2024 ; 30( 2): 1-19.[citado 2026 maio 04 ] Available from: https://dx.doi.org/10.1007/s00894-024-05843-1
Vancouver
Savino DF, Silva JV da, Santos S da S, Lourenço FR, Giarolla J. How do physicochemical properties contribute to inhibitory activity of promising peptides against Zika Virus NS3 protease? [Internet]. Journal of Molecular Modeling. 2024 ; 30( 2): 1-19.[citado 2026 maio 04 ] Available from: https://dx.doi.org/10.1007/s00894-024-05843-1
Artigo de periodico
Palladium(II)-catalyzed annulation of N-methoxy amides and arynes: computational mechanistic insights and substituents effects (2024)
Alves, Erick Henrique de Souza ; Oliveira, Daniel Arley Santos ; Braga, Ataualpa Albert Carmo
Source: Journal of Molecular Modeling. Unidade: IQ
Subjects: PALÁDIO, SÍNTESE ORGÂNICA
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ABNT
ALVES, Erick Henrique de Souza e OLIVEIRA, Daniel Arley Santos e BRAGA, Ataualpa Albert Carmo. Palladium(II)-catalyzed annulation of N-methoxy amides and arynes: computational mechanistic insights and substituents effects. Journal of Molecular Modeling, v. 30, p. 1-11 art. 152, 2024Tradução . . Disponível em: https://dx.doi.org/10.1007/s00894-024-05930-3. Acesso em: 04 maio 2026.
APA
Alves, E. H. de S., Oliveira, D. A. S., & Braga, A. A. C. (2024). Palladium(II)-catalyzed annulation of N-methoxy amides and arynes: computational mechanistic insights and substituents effects. Journal of Molecular Modeling, 30, 1-11 art. 152. doi:10.1007/s00894-024-05930-3
NLM
Alves EH de S, Oliveira DAS, Braga AAC. Palladium(II)-catalyzed annulation of N-methoxy amides and arynes: computational mechanistic insights and substituents effects [Internet]. Journal of Molecular Modeling. 2024 ; 30 1-11 art. 152.[citado 2026 maio 04 ] Available from: https://dx.doi.org/10.1007/s00894-024-05930-3
Vancouver
Alves EH de S, Oliveira DAS, Braga AAC. Palladium(II)-catalyzed annulation of N-methoxy amides and arynes: computational mechanistic insights and substituents effects [Internet]. Journal of Molecular Modeling. 2024 ; 30 1-11 art. 152.[citado 2026 maio 04 ] Available from: https://dx.doi.org/10.1007/s00894-024-05930-3
Artigo de periodico
Formic acid stability in different solvents by DFT calculations (2024)
Alvim, Raphael da Silva ; Bresciani, Antonio Esio ; Alves, Rita Maria de Brito
Source: Journal of Molecular Modeling. Unidade: EP
Subjects: HIDROGENAÇÃO, TERMODINÂMICA
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ABNT
ALVIM, Raphael da Silva e BRESCIANI, Antonio Esio e ALVES, Rita Maria de Brito. Formic acid stability in different solvents by DFT calculations. Journal of Molecular Modeling, v. 20, n. 67, p. 1-12, 2024Tradução . . Disponível em: https://link.springer.com/article/10.1007/s00894-024-05849-9. Acesso em: 04 maio 2026.
APA
Alvim, R. da S., Bresciani, A. E., & Alves, R. M. de B. (2024). Formic acid stability in different solvents by DFT calculations. Journal of Molecular Modeling, 20( 67), 1-12. doi:10.1007/s00894-024-05849-9
NLM
Alvim R da S, Bresciani AE, Alves RM de B. Formic acid stability in different solvents by DFT calculations [Internet]. Journal of Molecular Modeling. 2024 ;20( 67): 1-12.[citado 2026 maio 04 ] Available from: https://link.springer.com/article/10.1007/s00894-024-05849-9
Vancouver
Alvim R da S, Bresciani AE, Alves RM de B. Formic acid stability in different solvents by DFT calculations [Internet]. Journal of Molecular Modeling. 2024 ;20( 67): 1-12.[citado 2026 maio 04 ] Available from: https://link.springer.com/article/10.1007/s00894-024-05849-9
Artigo de periodico
Predicting biological activity and design of 5-HT6 antagonists through assessment of ANN-QSAR models in the context of Alzheimer’s disease (2024)
Sousa, Daniel da Silva de ; Silva, Aldineia Pereira da ; Chiari, Laise Pellegrini Alencar ; Angelo, Rafaela M. de; Sousa, Alexsandro G. de; Honorio, Kathia Maria ; Silva, Alberico Borges Ferreira da
Source: Journal of Molecular Modeling. Unidades: EACH, IQSC
Subjects: DOENÇA DE ALZHEIMER, ANTAGONISTAS
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ABNT
SOUSA, Daniel da Silva de et al. Predicting biological activity and design of 5-HT6 antagonists through assessment of ANN-QSAR models in the context of Alzheimer’s disease. Journal of Molecular Modeling, v. 30, p. 350, 2024Tradução . . Disponível em: https://doi.org/10.1007/s00894-024-06134-5. Acesso em: 04 maio 2026.
APA
Sousa, D. da S. de, Silva, A. P. da, Chiari, L. P. A., Angelo, R. M. de, Sousa, A. G. de, Honorio, K. M., & Silva, A. B. F. da. (2024). Predicting biological activity and design of 5-HT6 antagonists through assessment of ANN-QSAR models in the context of Alzheimer’s disease. Journal of Molecular Modeling, 30, 350. doi:10.1007/s00894-024-06134-5
NLM
Sousa D da S de, Silva AP da, Chiari LPA, Angelo RM de, Sousa AG de, Honorio KM, Silva ABF da. Predicting biological activity and design of 5-HT6 antagonists through assessment of ANN-QSAR models in the context of Alzheimer’s disease [Internet]. Journal of Molecular Modeling. 2024 ;30 350.[citado 2026 maio 04 ] Available from: https://doi.org/10.1007/s00894-024-06134-5
Vancouver
Sousa D da S de, Silva AP da, Chiari LPA, Angelo RM de, Sousa AG de, Honorio KM, Silva ABF da. Predicting biological activity and design of 5-HT6 antagonists through assessment of ANN-QSAR models in the context of Alzheimer’s disease [Internet]. Journal of Molecular Modeling. 2024 ;30 350.[citado 2026 maio 04 ] Available from: https://doi.org/10.1007/s00894-024-06134-5
Artigo de periodico
Exploring the molecular solvatochromism, stability, reactivity, and non-linear optical response of resveratrol (2024)
Lima, Igo T; Gomes, Ramon F C; Paura, Edson N C; Provasi, Patricio Frederico ; Gester, Rodrigo do Monte ; Cunha, Antonio Rodrigues da
Source: Journal of Molecular Modeling. Unidade: IF
Assunto: TERMOQUÍMICA
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ABNT
LIMA, Igo T et al. Exploring the molecular solvatochromism, stability, reactivity, and non-linear optical response of resveratrol. Journal of Molecular Modeling, v. 30, 2024Tradução . . Disponível em: https://doi.org/10.1007/s00894-024-06108-7. Acesso em: 04 maio 2026.
APA
Lima, I. T., Gomes, R. F. C., Paura, E. N. C., Provasi, P. F., Gester, R. do M., & Cunha, A. R. da. (2024). Exploring the molecular solvatochromism, stability, reactivity, and non-linear optical response of resveratrol. Journal of Molecular Modeling, 30. doi:10.1007/s00894-024-06108-7
NLM
Lima IT, Gomes RFC, Paura ENC, Provasi PF, Gester R do M, Cunha AR da. Exploring the molecular solvatochromism, stability, reactivity, and non-linear optical response of resveratrol [Internet]. Journal of Molecular Modeling. 2024 ; 30[citado 2026 maio 04 ] Available from: https://doi.org/10.1007/s00894-024-06108-7
Vancouver
Lima IT, Gomes RFC, Paura ENC, Provasi PF, Gester R do M, Cunha AR da. Exploring the molecular solvatochromism, stability, reactivity, and non-linear optical response of resveratrol [Internet]. Journal of Molecular Modeling. 2024 ; 30[citado 2026 maio 04 ] Available from: https://doi.org/10.1007/s00894-024-06108-7
Artigo de periodico
Effect of preprocessing and simulation parameters on the performance of molecular docking studies (2023)
Callil-Soares, Pedro Henrique ; Biasi, Lilian Caroline Kramer ; Pessôa Filho, Pedro de Alcântara
Source: Journal of Molecular Modeling. Unidade: EP
Subjects: QUÍMICA COMPUTACIONAL, ÁTOMOS DE HIDROGÊNIO
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ABNT
CALLIL-SOARES, Pedro Henrique e BIASI, Lilian Caroline Kramer e PESSÔA FILHO, Pedro de Alcântara. Effect of preprocessing and simulation parameters on the performance of molecular docking studies. Journal of Molecular Modeling, v. 29, n. 251, p. 1-15, 2023Tradução . . Disponível em: https://doi.org/10.1007/s00894-023-05637-x. Acesso em: 04 maio 2026.
APA
Callil-Soares, P. H., Biasi, L. C. K., & Pessôa Filho, P. de A. (2023). Effect of preprocessing and simulation parameters on the performance of molecular docking studies. Journal of Molecular Modeling, 29( 251), 1-15. doi:10.1007/s00894-023-05637-x
NLM
Callil-Soares PH, Biasi LCK, Pessôa Filho P de A. Effect of preprocessing and simulation parameters on the performance of molecular docking studies [Internet]. Journal of Molecular Modeling. 2023 ;29( 251): 1-15.[citado 2026 maio 04 ] Available from: https://doi.org/10.1007/s00894-023-05637-x
Vancouver
Callil-Soares PH, Biasi LCK, Pessôa Filho P de A. Effect of preprocessing and simulation parameters on the performance of molecular docking studies [Internet]. Journal of Molecular Modeling. 2023 ;29( 251): 1-15.[citado 2026 maio 04 ] Available from: https://doi.org/10.1007/s00894-023-05637-x
Artigo de periodico
Antioxidant capacity of simplified oxygen heterocycles and proposed derivatives by theoretical calculations (2023)
Borges, Rosivaldo S; Aguiar, Christiane p; Oliveira, Nicole l; Amaral, Israel N A; Vale, Joyce K. L; Cheves Neto, Antonio M J; Queiroz, Aureikson N; Silva, Alberico Borges Ferreira da
Source: Journal of Molecular Modeling. Unidade: IQSC
Subjects: FLAVONOIDES, POLIFENÓIS
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ABNT
BORGES, Rosivaldo S et al. Antioxidant capacity of simplified oxygen heterocycles and proposed derivatives by theoretical calculations. Journal of Molecular Modeling, v. 29, p. 232, 2023Tradução . . Disponível em: https://doi.org/10.1007/s00894-023-05602-8. Acesso em: 04 maio 2026.
APA
Borges, R. S., Aguiar, C. p, Oliveira, N. l, Amaral, I. N. A., Vale, J. K. L., Cheves Neto, A. M. J., et al. (2023). Antioxidant capacity of simplified oxygen heterocycles and proposed derivatives by theoretical calculations. Journal of Molecular Modeling, 29, 232. doi:10.1007/s00894-023-05602-8
NLM
Borges RS, Aguiar C p, Oliveira N l, Amaral INA, Vale JKL, Cheves Neto AMJ, Queiroz AN, Silva ABF da. Antioxidant capacity of simplified oxygen heterocycles and proposed derivatives by theoretical calculations [Internet]. Journal of Molecular Modeling. 2023 ;29 232.[citado 2026 maio 04 ] Available from: https://doi.org/10.1007/s00894-023-05602-8
Vancouver
Borges RS, Aguiar C p, Oliveira N l, Amaral INA, Vale JKL, Cheves Neto AMJ, Queiroz AN, Silva ABF da. Antioxidant capacity of simplified oxygen heterocycles and proposed derivatives by theoretical calculations [Internet]. Journal of Molecular Modeling. 2023 ;29 232.[citado 2026 maio 04 ] Available from: https://doi.org/10.1007/s00894-023-05602-8
Artigo de periodico
A PLS study on the psychotropic activity for a series of cannabinoid compounds (2023)
Chiari, Laise Pellegrini Alencar ; Silva, Aldineia Pereira da ; Honorio, Kathia Maria ; Silva, Alberico Borges Ferreira da
Source: Journal of Molecular Modeling. Unidades: EACH, IQSC
Subjects: FÁRMACOS PSICOTRÓPICOS, CANABINOIDES, RECEPTORES, PROTEÍNAS, RELAÇÕES QUANTITATIVAS ENTRE ESTRUTURA QUÍMICA E ATIVIDADE BIOLÓGICA
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ABNT
CHIARI, Laise Pellegrini Alencar et al. A PLS study on the psychotropic activity for a series of cannabinoid compounds. Journal of Molecular Modeling, v. 29, 2023Tradução . . Disponível em: https://doi.org/10.1007/s00894-023-05443-5. Acesso em: 04 maio 2026.
APA
Chiari, L. P. A., Silva, A. P. da, Honorio, K. M., & Silva, A. B. F. da. (2023). A PLS study on the psychotropic activity for a series of cannabinoid compounds. Journal of Molecular Modeling, 29. doi:10.1007/s00894-023-05443-5
NLM
Chiari LPA, Silva AP da, Honorio KM, Silva ABF da. A PLS study on the psychotropic activity for a series of cannabinoid compounds [Internet]. Journal of Molecular Modeling. 2023 ; 29[citado 2026 maio 04 ] Available from: https://doi.org/10.1007/s00894-023-05443-5
Vancouver
Chiari LPA, Silva AP da, Honorio KM, Silva ABF da. A PLS study on the psychotropic activity for a series of cannabinoid compounds [Internet]. Journal of Molecular Modeling. 2023 ; 29[citado 2026 maio 04 ] Available from: https://doi.org/10.1007/s00894-023-05443-5
Artigo de periodico
Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment (2022)
Vichietti, Rafael M.; Spada, Rene F. K.; Machado, Francisco B. C.; Haiduke, Roberto Luiz Andrade
Source: Journal of Molecular Modeling. Unidade: IQSC
Subjects: ESTRUTURA ELETRÔNICA, QUÍMICA TEÓRICA, HIDROGÊNIO
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ABNT
VICHIETTI, Rafael M. et al. Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment. Journal of Molecular Modeling, v. 28, p. 229, 2022Tradução . . Disponível em: https://doi.org/10.1007/s00894-022-05207-7. Acesso em: 04 maio 2026.
APA
Vichietti, R. M., Spada, R. F. K., Machado, F. B. C., & Haiduke, R. L. A. (2022). Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment. Journal of Molecular Modeling, 28, 229. doi:10.1007/s00894-022-05207-7
NLM
Vichietti RM, Spada RFK, Machado FBC, Haiduke RLA. Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment [Internet]. Journal of Molecular Modeling. 2022 ;28 229.[citado 2026 maio 04 ] Available from: https://doi.org/10.1007/s00894-022-05207-7
Vancouver
Vichietti RM, Spada RFK, Machado FBC, Haiduke RLA. Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment [Internet]. Journal of Molecular Modeling. 2022 ;28 229.[citado 2026 maio 04 ] Available from: https://doi.org/10.1007/s00894-022-05207-7
Artigo de periodico
Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach (2022)
Lima, Lucas Welington de ; Morais, Sara Figueirêdo de Alcântara ; Braga, Ataualpa Albert Carmo
Source: Journal of Molecular Modeling. Unidade: IQ
Subjects: CATALISADORES, ZINCO
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ABNT
LIMA, Lucas Welington de e MORAIS, Sara Figueirêdo de Alcântara e BRAGA, Ataualpa Albert Carmo. Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach. Journal of Molecular Modeling, v. 28, p. 1-13 art. 314, 2022Tradução . . Disponível em: https://doi.org/10.21203/rs.3.rs-1713986/v1. Acesso em: 04 maio 2026.
APA
Lima, L. W. de, Morais, S. F. de A., & Braga, A. A. C. (2022). Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach. Journal of Molecular Modeling, 28, 1-13 art. 314. doi:10.21203/rs.3.rs-1713986/v1
NLM
Lima LW de, Morais SF de A, Braga AAC. Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach [Internet]. Journal of Molecular Modeling. 2022 ; 28 1-13 art. 314.[citado 2026 maio 04 ] Available from: https://doi.org/10.21203/rs.3.rs-1713986/v1
Vancouver
Lima LW de, Morais SF de A, Braga AAC. Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach [Internet]. Journal of Molecular Modeling. 2022 ; 28 1-13 art. 314.[citado 2026 maio 04 ] Available from: https://doi.org/10.21203/rs.3.rs-1713986/v1
Artigo de periodico
Pharmacophore-based virtual screening from phytocannabinoids as antagonist r-CB1 (2022)
Correia, Lenir Cabral; Ferreira, Jaderson V.; Lima, Henrique B. de; Silva, Guilherme Martins da ; Silva, Carlos Henrique Tomich de Paula da ; Molfetta, Fábio Alberto de; Melim, Lorane Izabel da Silva Hage
Source: Journal of Molecular Modeling. Unidades: FCFRP, FFCLRP
Subjects: CANABINOIDES, TRIAGEM TOXICOLÓGICA, SIMULAÇÃO
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ABNT
CORREIA, Lenir Cabral et al. Pharmacophore-based virtual screening from phytocannabinoids as antagonist r-CB1. Journal of Molecular Modeling, v. 28, n. 9, p. 1-26, 2022Tradução . . Disponível em: https://doi.org/10.1007/s00894-022-05219-3. Acesso em: 04 maio 2026.
APA
Correia, L. C., Ferreira, J. V., Lima, H. B. de, Silva, G. M. da, Silva, C. H. T. de P. da, Molfetta, F. A. de, & Melim, L. I. da S. H. (2022). Pharmacophore-based virtual screening from phytocannabinoids as antagonist r-CB1. Journal of Molecular Modeling, 28( 9), 1-26. doi:10.1007/s00894-022-05219-3
NLM
Correia LC, Ferreira JV, Lima HB de, Silva GM da, Silva CHT de P da, Molfetta FA de, Melim LI da SH. Pharmacophore-based virtual screening from phytocannabinoids as antagonist r-CB1 [Internet]. Journal of Molecular Modeling. 2022 ; 28( 9): 1-26.[citado 2026 maio 04 ] Available from: https://doi.org/10.1007/s00894-022-05219-3
Vancouver
Correia LC, Ferreira JV, Lima HB de, Silva GM da, Silva CHT de P da, Molfetta FA de, Melim LI da SH. Pharmacophore-based virtual screening from phytocannabinoids as antagonist r-CB1 [Internet]. Journal of Molecular Modeling. 2022 ; 28( 9): 1-26.[citado 2026 maio 04 ] Available from: https://doi.org/10.1007/s00894-022-05219-3
Artigo de periodico
Understanding the Fe-CO bond through the electronic structure of Fem+(CO)6-nLn, m = 2, 3, n = 0–3, L = Cl−, Br−, H2O or NH3 (2021)
Pelegrini, Marina; Galembeck, Sérgio Emanuel
Source: Journal of Molecular Modeling. Unidade: FFCLRP
Subjects: MONÓXIDO DE CARBONO, LIGANTES, QUÍMICA QUÂNTICA, ORBITAL MOLECULAR
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ABNT
PELEGRINI, Marina e GALEMBECK, Sérgio Emanuel. Understanding the Fe-CO bond through the electronic structure of Fem+(CO)6-nLn, m = 2, 3, n = 0–3, L = Cl−, Br−, H2O or NH3. Journal of Molecular Modeling, v. 27, n. 5, 2021Tradução . . Disponível em: https://doi.org/10.1007/s00894-021-04744-x. Acesso em: 04 maio 2026.
APA
Pelegrini, M., & Galembeck, S. E. (2021). Understanding the Fe-CO bond through the electronic structure of Fem+(CO)6-nLn, m = 2, 3, n = 0–3, L = Cl−, Br−, H2O or NH3. Journal of Molecular Modeling, 27( 5). doi:10.1007/s00894-021-04744-x
NLM
Pelegrini M, Galembeck SE. Understanding the Fe-CO bond through the electronic structure of Fem+(CO)6-nLn, m = 2, 3, n = 0–3, L = Cl−, Br−, H2O or NH3 [Internet]. Journal of Molecular Modeling. 2021 ; 27( 5):[citado 2026 maio 04 ] Available from: https://doi.org/10.1007/s00894-021-04744-x
Vancouver
Pelegrini M, Galembeck SE. Understanding the Fe-CO bond through the electronic structure of Fem+(CO)6-nLn, m = 2, 3, n = 0–3, L = Cl−, Br−, H2O or NH3 [Internet]. Journal of Molecular Modeling. 2021 ; 27( 5):[citado 2026 maio 04 ] Available from: https://doi.org/10.1007/s00894-021-04744-x
Artigo de periodico
The high stability of the three-helix bundle UBA domain of p62 protein as revealed by molecular dynamics simulations (2021)
Teixeira, André Luís; Alves, Nelson Augusto
Source: Journal of Molecular Modeling. Unidade: FFCLRP
Subjects: PROTEÍNAS, FEIXES ÓPTICOS, MOLÉCULA, MUTAÇÃO GENÉTICA
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ABNT
TEIXEIRA, André Luís e ALVES, Nelson Augusto. The high stability of the three-helix bundle UBA domain of p62 protein as revealed by molecular dynamics simulations. Journal of Molecular Modeling, v. 27, n. 4, p. 1-8, 2021Tradução . . Disponível em: http://dx.doi.org/10.1007/s00894-021-04698-0. Acesso em: 04 maio 2026.
APA
Teixeira, A. L., & Alves, N. A. (2021). The high stability of the three-helix bundle UBA domain of p62 protein as revealed by molecular dynamics simulations. Journal of Molecular Modeling, 27( 4), 1-8. doi:10.1007/s00894-021-04698-0
NLM
Teixeira AL, Alves NA. The high stability of the three-helix bundle UBA domain of p62 protein as revealed by molecular dynamics simulations [Internet]. Journal of Molecular Modeling. 2021 ; 27( 4): 1-8.[citado 2026 maio 04 ] Available from: http://dx.doi.org/10.1007/s00894-021-04698-0
Vancouver
Teixeira AL, Alves NA. The high stability of the three-helix bundle UBA domain of p62 protein as revealed by molecular dynamics simulations [Internet]. Journal of Molecular Modeling. 2021 ; 27( 4): 1-8.[citado 2026 maio 04 ] Available from: http://dx.doi.org/10.1007/s00894-021-04698-0
Trabalho de evento-anais periodico
Probing the ground-state structural transition in small lithium clusters by quantum Monte Carlo simulations (2021)
Brito, B. G. A.; Verde, E. L.; Hai, Guo-Qiang ; Cândido, L.
Source: Journal of Molecular Modeling. Conference titles: Symposium on Electronic Structure and Molecular Dynamics - SeedMol. Unidade: IFSC
Subjects: LÍTIO, MÉTODO DE MONTE CARLO, MODELOS MATEMÁTICOS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
BRITO, B. G. A. et al. Probing the ground-state structural transition in small lithium clusters by quantum Monte Carlo simulations. Journal of Molecular Modeling. Heidelberg: Instituto de Física de São Carlos, Universidade de São Paulo. Disponível em: https://doi.org/10.1007/s00894-021-04810-4. Acesso em: 04 maio 2026. , 2021
APA
Brito, B. G. A., Verde, E. L., Hai, G. -Q., & Cândido, L. (2021). Probing the ground-state structural transition in small lithium clusters by quantum Monte Carlo simulations. Journal of Molecular Modeling. Heidelberg: Instituto de Física de São Carlos, Universidade de São Paulo. doi:10.1007/s00894-021-04810-4
NLM
Brito BGA, Verde EL, Hai G-Q, Cândido L. Probing the ground-state structural transition in small lithium clusters by quantum Monte Carlo simulations [Internet]. Journal of Molecular Modeling. 2021 ; 27( 7): 207-1-207-7.[citado 2026 maio 04 ] Available from: https://doi.org/10.1007/s00894-021-04810-4
Vancouver
Brito BGA, Verde EL, Hai G-Q, Cândido L. Probing the ground-state structural transition in small lithium clusters by quantum Monte Carlo simulations [Internet]. Journal of Molecular Modeling. 2021 ; 27( 7): 207-1-207-7.[citado 2026 maio 04 ] Available from: https://doi.org/10.1007/s00894-021-04810-4
Artigo de periodico
Characterization of the adipogenic protein E4orf1 from adenovirus 36 through an in silico approach (2020)
Gutiérrez, Alvaro; Ferreira, Glaucio Monteiro ; Machuca, Juan; Venthur, Herbert; Feres, Fausto; Hirata, Mario Hiroyuki ; Hirata, Rosario Dominguez Crespo ; Cerda, Alvaro
Source: Journal of Molecular Modeling. Unidade: FCF
Subjects: ADENOVÍRUS, OBESIDADE
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
GUTIÉRREZ, Alvaro et al. Characterization of the adipogenic protein E4orf1 from adenovirus 36 through an in silico approach. Journal of Molecular Modeling, v. 26, p. 1-9 art. 285, 2020Tradução . . Disponível em: https://doi.org/10.1007/s00894-020-04531-0. Acesso em: 04 maio 2026.
APA
Gutiérrez, A., Ferreira, G. M., Machuca, J., Venthur, H., Feres, F., Hirata, M. H., et al. (2020). Characterization of the adipogenic protein E4orf1 from adenovirus 36 through an in silico approach. Journal of Molecular Modeling, 26, 1-9 art. 285. doi:10.1007/s00894-020-04531-0
NLM
Gutiérrez A, Ferreira GM, Machuca J, Venthur H, Feres F, Hirata MH, Hirata RDC, Cerda A. Characterization of the adipogenic protein E4orf1 from adenovirus 36 through an in silico approach [Internet]. Journal of Molecular Modeling. 2020 ; 26 1-9 art. 285.[citado 2026 maio 04 ] Available from: https://doi.org/10.1007/s00894-020-04531-0
Vancouver
Gutiérrez A, Ferreira GM, Machuca J, Venthur H, Feres F, Hirata MH, Hirata RDC, Cerda A. Characterization of the adipogenic protein E4orf1 from adenovirus 36 through an in silico approach [Internet]. Journal of Molecular Modeling. 2020 ; 26 1-9 art. 285.[citado 2026 maio 04 ] Available from: https://doi.org/10.1007/s00894-020-04531-0
Artigo de periodico
A linker of the proline-threonine repeatingmotif sequence is bimodal (2020)
Skaf, Munir Salomão ; Polikarpov, Igor ; Stankovic, Ivana M.
Source: Journal of Molecular Modeling. Unidade: IFSC
Subjects: XANTHOMONAS, ELASTICIDADE, CATÁLISE
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
SKAF, Munir Salomão e POLIKARPOV, Igor e STANKOVIC, Ivana M. A linker of the proline-threonine repeatingmotif sequence is bimodal. Journal of Molecular Modeling, v. 26, n. 8, p. 178-1-178-7, 2020Tradução . . Disponível em: https://doi.org/10.1007/s00894-020-04434-0. Acesso em: 04 maio 2026.
APA
Skaf, M. S., Polikarpov, I., & Stankovic, I. M. (2020). A linker of the proline-threonine repeatingmotif sequence is bimodal. Journal of Molecular Modeling, 26( 8), 178-1-178-7. doi:10.1007/s00894-020-04434-0
NLM
Skaf MS, Polikarpov I, Stankovic IM. A linker of the proline-threonine repeatingmotif sequence is bimodal [Internet]. Journal of Molecular Modeling. 2020 ; 26( 8): 178-1-178-7.[citado 2026 maio 04 ] Available from: https://doi.org/10.1007/s00894-020-04434-0
Vancouver
Skaf MS, Polikarpov I, Stankovic IM. A linker of the proline-threonine repeatingmotif sequence is bimodal [Internet]. Journal of Molecular Modeling. 2020 ; 26( 8): 178-1-178-7.[citado 2026 maio 04 ] Available from: https://doi.org/10.1007/s00894-020-04434-0
Artigo de periodico
On polarization functions for Gaussian basis sets (2020)
Maringolo, Milena Palhares; Tello, Ana Cristina Mora; Guimaraes, Amanda Ribeiro ; Alves, Júlia Maria Aragon; Lima, Francisco das Chagas Alves; Longo, Elson ; Silva, Alberico Borges Ferreira da
Source: Journal of Molecular Modeling. Unidade: IQSC
Subjects: QUÍMICA TEÓRICA, POLARIZAÇÃO, MOLÉCULA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
MARINGOLO, Milena Palhares et al. On polarization functions for Gaussian basis sets. Journal of Molecular Modeling, v. 26, p. 293 sept.2020, 2020Tradução . . Disponível em: https://doi.org/10.1007/s00894-020-04538-7. Acesso em: 04 maio 2026.
APA
Maringolo, M. P., Tello, A. C. M., Guimaraes, A. R., Alves, J. M. A., Lima, F. das C. A., Longo, E., & Silva, A. B. F. da. (2020). On polarization functions for Gaussian basis sets. Journal of Molecular Modeling, 26, 293 sept.2020. doi:10.1007/s00894-020-04538-7
NLM
Maringolo MP, Tello ACM, Guimaraes AR, Alves JMA, Lima F das CA, Longo E, Silva ABF da. On polarization functions for Gaussian basis sets [Internet]. Journal of Molecular Modeling. 2020 ; 26 293 sept.2020.[citado 2026 maio 04 ] Available from: https://doi.org/10.1007/s00894-020-04538-7
Vancouver
Maringolo MP, Tello ACM, Guimaraes AR, Alves JMA, Lima F das CA, Longo E, Silva ABF da. On polarization functions for Gaussian basis sets [Internet]. Journal of Molecular Modeling. 2020 ; 26 293 sept.2020.[citado 2026 maio 04 ] Available from: https://doi.org/10.1007/s00894-020-04538-7
Artigo de periodico
Theoretical UV-Vis spectra of tetracationic porphyrin: effects of environment on electronic spectral properties (2019)
Suarez, Eduardo Diaz ; Lima, Filipe Camargo Dalmatti Alves de ; Dias, Patrícia Moura; Constantino, Vera Regina Leopoldo ; Petrilli, Helena Maria
Source: Journal of Molecular Modeling. Unidades: IQ, IF
Subjects: PORFIRINAS, ESPECTROSCOPIA ULTRAVIOLETA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
SUAREZ, Eduardo Diaz et al. Theoretical UV-Vis spectra of tetracationic porphyrin: effects of environment on electronic spectral properties. Journal of Molecular Modeling, v. 25, n. 9, p. 1-10, 2019Tradução . . Disponível em: https://doi.org/10.1007/s00894-019-4149-6. Acesso em: 04 maio 2026.
APA
Suarez, E. D., Lima, F. C. D. A. de, Dias, P. M., Constantino, V. R. L., & Petrilli, H. M. (2019). Theoretical UV-Vis spectra of tetracationic porphyrin: effects of environment on electronic spectral properties. Journal of Molecular Modeling, 25( 9), 1-10. doi:10.1007/s00894-019-4149-6
NLM
Suarez ED, Lima FCDA de, Dias PM, Constantino VRL, Petrilli HM. Theoretical UV-Vis spectra of tetracationic porphyrin: effects of environment on electronic spectral properties [Internet]. Journal of Molecular Modeling. 2019 ; 25( 9): 1-10.[citado 2026 maio 04 ] Available from: https://doi.org/10.1007/s00894-019-4149-6
Vancouver
Suarez ED, Lima FCDA de, Dias PM, Constantino VRL, Petrilli HM. Theoretical UV-Vis spectra of tetracationic porphyrin: effects of environment on electronic spectral properties [Internet]. Journal of Molecular Modeling. 2019 ; 25( 9): 1-10.[citado 2026 maio 04 ] Available from: https://doi.org/10.1007/s00894-019-4149-6

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