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  • Source: Journal of Chemical Information and Modeling. Unidade: IQ

    Subjects: MECÂNICA QUÂNTICA, OXIDAÇÃO, REDUÇÃO

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    • ABNT

      ARANTES, Guilherme Menegon. Redox activated proton transfer through a redundant network in the Qo site of Cytochrome bc1. Journal of Chemical Information and Modeling, v. 65, n. 5, p. 2660−2669, 2025Tradução . . Disponível em: https://dx.doi.org/10.1021/acs.jcim.4c02361. Acesso em: 08 out. 2025.
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      Arantes, G. M. (2025). Redox activated proton transfer through a redundant network in the Qo site of Cytochrome bc1. Journal of Chemical Information and Modeling, 65( 5), 2660−2669. doi:10.1021/acs.jcim.4c02361
    • NLM

      Arantes GM. Redox activated proton transfer through a redundant network in the Qo site of Cytochrome bc1 [Internet]. Journal of Chemical Information and Modeling. 2025 ; 65( 5): 2660−2669.[citado 2025 out. 08 ] Available from: https://dx.doi.org/10.1021/acs.jcim.4c02361
    • Vancouver

      Arantes GM. Redox activated proton transfer through a redundant network in the Qo site of Cytochrome bc1 [Internet]. Journal of Chemical Information and Modeling. 2025 ; 65( 5): 2660−2669.[citado 2025 out. 08 ] Available from: https://dx.doi.org/10.1021/acs.jcim.4c02361
  • Source: Journal of Chemical Information and Modeling. Unidade: IQ

    Subjects: BIOQUÍMICA INORGÂNICA, MOLÉCULA, PEPTÍDEOS, PROTEÍNAS

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      CAMILO, Sofia Rodrigues Guedes e ARANTES, Guilherme Menegon. Flexibility and hydration of the Qo site determine multiple pathways for proton transfer in cytochrome bc1. Journal of Chemical Information and Modeling, v. 65, n. 12, p. 6184-6197, 2025Tradução . . Disponível em: https://dx.doi.org/10.1021/acs.jcim.5c00655. Acesso em: 08 out. 2025.
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      Camilo, S. R. G., & Arantes, G. M. (2025). Flexibility and hydration of the Qo site determine multiple pathways for proton transfer in cytochrome bc1. Journal of Chemical Information and Modeling, 65( 12), 6184-6197. doi:10.1021/acs.jcim.5c00655
    • NLM

      Camilo SRG, Arantes GM. Flexibility and hydration of the Qo site determine multiple pathways for proton transfer in cytochrome bc1 [Internet]. Journal of Chemical Information and Modeling. 2025 ; 65( 12): 6184-6197.[citado 2025 out. 08 ] Available from: https://dx.doi.org/10.1021/acs.jcim.5c00655
    • Vancouver

      Camilo SRG, Arantes GM. Flexibility and hydration of the Qo site determine multiple pathways for proton transfer in cytochrome bc1 [Internet]. Journal of Chemical Information and Modeling. 2025 ; 65( 12): 6184-6197.[citado 2025 out. 08 ] Available from: https://dx.doi.org/10.1021/acs.jcim.5c00655
  • Source: Journal of Chemical Information and Modeling. Unidade: FFCLRP

    Subjects: APRENDIZADO COMPUTACIONAL, SIMULAÇÃO, MODELAGEM MOLECULAR, NANOPARTÍCULAS

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      KARMAKAR, Tarak e SOARES, Thereza Amélia e MERZ JR, Kenneth M. Enhancing coarse-grained models through machine learning. [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.4c00537. Acesso em: 08 out. 2025. , 2024
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      Karmakar, T., Soares, T. A., & Merz Jr, K. M. (2024). Enhancing coarse-grained models through machine learning. [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.4c00537
    • NLM

      Karmakar T, Soares TA, Merz Jr KM. Enhancing coarse-grained models through machine learning. [Editorial] [Internet]. Journal of Chemical Information and Modeling. 2024 ; 64( 8): 2931-2932.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jcim.4c00537
    • Vancouver

      Karmakar T, Soares TA, Merz Jr KM. Enhancing coarse-grained models through machine learning. [Editorial] [Internet]. Journal of Chemical Information and Modeling. 2024 ; 64( 8): 2931-2932.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jcim.4c00537
  • Source: Journal of Chemical Information and Modeling. Unidade: FFCLRP

    Subjects: QUÍMICA, REPLICAÇÃO DO DNA, GENÔMICA, ÁCIDOS NUCLEICOS

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      PALERMO, Giulia e SOARES, Thereza A. Editing DNA and RNA through Computations [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.3c01824. Acesso em: 08 out. 2025. , 2023
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      Palermo, G., & Soares, T. A. (2023). Editing DNA and RNA through Computations [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.3c01824
    • NLM

      Palermo G, Soares TA. Editing DNA and RNA through Computations [Editorial] [Internet]. Journal of Chemical Information and Modeling. 2023 ; 63( 24): 7603-7604.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jcim.3c01824
    • Vancouver

      Palermo G, Soares TA. Editing DNA and RNA through Computations [Editorial] [Internet]. Journal of Chemical Information and Modeling. 2023 ; 63( 24): 7603-7604.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jcim.3c01824
  • Source: Journal of Chemical Information and Modeling. Unidade: IQ

    Subjects: PROTEÍNAS, PEPTÍDEOS

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      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: 08 out. 2025.
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      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 2025 out. 08 ] 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 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jcim.3c00292
  • Source: Journal of Chemical Information and Modeling. Unidade: IQ

    Subjects: ESTRUTURA QUÍMICA, PROTEÍNAS

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      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: 08 out. 2025.
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      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 2025 out. 08 ] 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 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jcim.3c01068
  • Source: Journal of Chemical Information and Modeling. Unidade: FFCLRP

    Subjects: PRECONCEITO, PESQUISA CIENTÍFICA

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      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: 08 out. 2025.
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      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 2025 out. 08 ] 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 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jcim.2c00533
  • Source: Journal of Chemical Information and Modeling. Unidades: IF, FFCLRP

    Subjects: FÍSICO-QUÍMICA, FÍSICA MOLECULAR, SOFTWARE ESTATÍSTICO PARA MICROCOMPUTADORES, LIPÍDEOS DA MEMBRANA

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      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: 08 out. 2025.
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      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 2025 out. 08 ] 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 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jcim.2c00673
  • Source: Journal of Chemical Information and Modeling. Unidade: FFCLRP

    Subjects: APRENDIZADO COMPUTACIONAL, MODELOS MATEMÁTICOS, ESTRUTURA MOLECULAR (QUÍMICA TEÓRICA)

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      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: 08 out. 2025. , 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 2025 out. 08 ] 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 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jcim.2c01422
  • Source: Journal of Chemical Information and Modeling. Unidades: FCFRP, Interunidades em Bioinformática

    Subjects: ZIKA VÍRUS, VIRULÊNCIA, FLAVIVIRUS

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      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: 08 out. 2025.
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      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 out. 08 ] 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 out. 08 ] Available from: https://doi.org/10.1021/acs.jcim.0c01377
  • Source: Journal of Chemical Information and Modeling. Unidade: FCFRP

    Subjects: CITOPLASMA, RNA, ESCHERICHIA COLI

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      BORTOT, Leandro Oliveira e BASHARDANESH, Zahedeh e VAN DER SPOEL, David. Making soup: preparing and validating models of the bacterial cytoplasm for molecular simulation. Journal of Chemical Information and Modeling, v. 60, n. 1, p. 322-331, 2020Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.9b00971. Acesso em: 08 out. 2025.
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      Bortot, L. O., Bashardanesh, Z., & van der Spoel, D. (2020). Making soup: preparing and validating models of the bacterial cytoplasm for molecular simulation. Journal of Chemical Information and Modeling, 60( 1), 322-331. doi:10.1021/acs.jcim.9b00971
    • NLM

      Bortot LO, Bashardanesh Z, van der Spoel D. Making soup: preparing and validating models of the bacterial cytoplasm for molecular simulation [Internet]. Journal of Chemical Information and Modeling. 2020 ;60( 1): 322-331.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jcim.9b00971
    • Vancouver

      Bortot LO, Bashardanesh Z, van der Spoel D. Making soup: preparing and validating models of the bacterial cytoplasm for molecular simulation [Internet]. Journal of Chemical Information and Modeling. 2020 ;60( 1): 322-331.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jcim.9b00971
  • Source: Journal of Chemical Information and Modeling. Unidade: FFCLRP

    Subjects: BATERIAS ELÉTRICAS, ENERGIA ELÉTRICA, SÓDIO, POTÁSSIO, ELETROQUÍMICA, SOLUÇÕES ELETROLÍTICAS

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      SOUZA, Rafael Maglia de et al. Molecular dynamics simulations of polymer–ionic liquid (1-ethyl-3-methylimidazolium tetracyanoborate) ternary electrolyte for sodium and potassium ion batteries. Journal of Chemical Information and Modeling, v. 60, n. 2, p. 485-499, 2020Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.9b00750. Acesso em: 08 out. 2025.
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      Souza, R. M. de, Siqueira, L. J. A. de, Karttunen, M., & Dias, L. G. (2020). Molecular dynamics simulations of polymer–ionic liquid (1-ethyl-3-methylimidazolium tetracyanoborate) ternary electrolyte for sodium and potassium ion batteries. Journal of Chemical Information and Modeling, 60( 2), 485-499. doi:10.1021/acs.jcim.9b00750
    • NLM

      Souza RM de, Siqueira LJA de, Karttunen M, Dias LG. Molecular dynamics simulations of polymer–ionic liquid (1-ethyl-3-methylimidazolium tetracyanoborate) ternary electrolyte for sodium and potassium ion batteries [Internet]. Journal of Chemical Information and Modeling. 2020 ; 60( 2): 485-499.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jcim.9b00750
    • Vancouver

      Souza RM de, Siqueira LJA de, Karttunen M, Dias LG. Molecular dynamics simulations of polymer–ionic liquid (1-ethyl-3-methylimidazolium tetracyanoborate) ternary electrolyte for sodium and potassium ion batteries [Internet]. Journal of Chemical Information and Modeling. 2020 ; 60( 2): 485-499.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jcim.9b00750
  • Source: Journal of Chemical Information and Modeling. Unidade: FCFRP

    Subjects: BIOMATERIAIS, MÉTODO DE MONTE CARLO, INSULINA, QUITOSANA, ELETROSTÁTICA, MACROMOLÉCULA

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      PRUDKIN-SILVA, Cecilia et al. Combined experimental and molecular simulation study of insulin–chitosan complexation driven by electrostatic interactions. Journal of Chemical Information and Modeling, v. 60, n. 2, p. 854-865, 2020Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.9b00814. Acesso em: 08 out. 2025.
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      Prudkin-Silva, C., Pérez, O. E., Martínez, K. D., & Silva, F. L. B. da. (2020). Combined experimental and molecular simulation study of insulin–chitosan complexation driven by electrostatic interactions. Journal of Chemical Information and Modeling, 60( 2), 854-865. doi:10.1021/acs.jcim.9b00814
    • NLM

      Prudkin-Silva C, Pérez OE, Martínez KD, Silva FLB da. Combined experimental and molecular simulation study of insulin–chitosan complexation driven by electrostatic interactions [Internet]. Journal of Chemical Information and Modeling. 2020 ; 60( 2): 854-865.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jcim.9b00814
    • Vancouver

      Prudkin-Silva C, Pérez OE, Martínez KD, Silva FLB da. Combined experimental and molecular simulation study of insulin–chitosan complexation driven by electrostatic interactions [Internet]. Journal of Chemical Information and Modeling. 2020 ; 60( 2): 854-865.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jcim.9b00814
  • Source: Journal of Chemical Information and Modeling. Unidade: FFCLRP

    Subjects: LIPÍDEOS, ELETROSTÁTICA, MOLÉCULA, QUÍMICA

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      SOUZA, Rafael Maglia de et al. Self-assembly of phosphocholine derivatives using the ELBA coarse-grained model: micelles, bicelles, and reverse micelles. Journal of Chemical Information and Modeling, v. 60, n. 2, p. 522-536, 2020Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.9b00790. Acesso em: 08 out. 2025.
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      Souza, R. M. de, Ratochinski, R. H., Karttunen, M., & Dias, L. G. (2020). Self-assembly of phosphocholine derivatives using the ELBA coarse-grained model: micelles, bicelles, and reverse micelles. Journal of Chemical Information and Modeling, 60( 2), 522-536. doi:10.1021/acs.jcim.9b00790
    • NLM

      Souza RM de, Ratochinski RH, Karttunen M, Dias LG. Self-assembly of phosphocholine derivatives using the ELBA coarse-grained model: micelles, bicelles, and reverse micelles [Internet]. Journal of Chemical Information and Modeling. 2020 ; 60( 2): 522-536.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jcim.9b00790
    • Vancouver

      Souza RM de, Ratochinski RH, Karttunen M, Dias LG. Self-assembly of phosphocholine derivatives using the ELBA coarse-grained model: micelles, bicelles, and reverse micelles [Internet]. Journal of Chemical Information and Modeling. 2020 ; 60( 2): 522-536.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jcim.9b00790
  • Source: Journal of Chemical Information and Modeling. Unidades: Interunidades em Bioinformática, FCFRP

    Subjects: ANTÍGENOS, IMUNOLOGIA, FLAVIVIRUS

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      POVEDA CUEVAS, Sergio Alejandro e ETCHEBEST, Catherine e SILVA, Fernando Luís Barroso da. Identification of electrostatic epitopes in flavivirus by computer simulations: the PROCEEDpKa method. Journal of Chemical Information and Modeling, v. 60, n. 2, p. 944-963, 2019Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.9b00895. Acesso em: 08 out. 2025.
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      Poveda Cuevas, S. A., Etchebest, C., & Silva, F. L. B. da. (2019). Identification of electrostatic epitopes in flavivirus by computer simulations: the PROCEEDpKa method. Journal of Chemical Information and Modeling, 60( 2), 944-963. doi:10.1021/acs.jcim.9b00895
    • NLM

      Poveda Cuevas SA, Etchebest C, Silva FLB da. Identification of electrostatic epitopes in flavivirus by computer simulations: the PROCEEDpKa method [Internet]. Journal of Chemical Information and Modeling. 2019 ; 60( 2): 944-963.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jcim.9b00895
    • Vancouver

      Poveda Cuevas SA, Etchebest C, Silva FLB da. Identification of electrostatic epitopes in flavivirus by computer simulations: the PROCEEDpKa method [Internet]. Journal of Chemical Information and Modeling. 2019 ; 60( 2): 944-963.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jcim.9b00895

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