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Filtros : "Journal of Chemical Theory and Computation" "2019" Limpar

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  • Artigo de periodico

    Exploring conformational transitions and free-energy profiles of proton-coupled oligopeptide transporters (2019)

    Batista, Mariana Raquel Bunoro; Watts, Anthony; Costa Filho, Antonio José da

    Fonte: Journal of Chemical Theory and Computation. Unidade: FFCLRP

    Assuntos: ESTRUTURA QUÍMICA, PEPTÍDEOS, OLIGOPEPTÍDEOS, PROTEÍNAS

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    • ABNT

      BATISTA, Mariana Raquel Bunoro e WATTS, Anthony e COSTA FILHO, Antonio José da. Exploring conformational transitions and free-energy profiles of proton-coupled oligopeptide transporters. Journal of Chemical Theory and Computation, v. 15, n. 11, p. 6433-6443, 2019Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.9b00524. Acesso em: 09 nov. 2025.

    • APA

      Batista, M. R. B., Watts, A., & Costa Filho, A. J. da. (2019). Exploring conformational transitions and free-energy profiles of proton-coupled oligopeptide transporters. Journal of Chemical Theory and Computation, 15( 11), 6433-6443. doi:10.1021/acs.jctc.9b00524

    • NLM

      Batista MRB, Watts A, Costa Filho AJ da. Exploring conformational transitions and free-energy profiles of proton-coupled oligopeptide transporters [Internet]. Journal of Chemical Theory and Computation. 2019 ; 15( 11): 6433-6443.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1021/acs.jctc.9b00524

    • Vancouver

      Batista MRB, Watts A, Costa Filho AJ da. Exploring conformational transitions and free-energy profiles of proton-coupled oligopeptide transporters [Internet]. Journal of Chemical Theory and Computation. 2019 ; 15( 11): 6433-6443.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1021/acs.jctc.9b00524

  • Artigo de periodico

    Quadrupolar 14N NMR relaxation from force-field and Ab initio molecular dynamics in different solvents (2019)

    Philips, Adam; Marchenko, Alex; Ducati, Lucas Colucci ; Autschbach, Jochen

    Fonte: Journal of Chemical Theory and Computation. Unidade: IQ

    Assuntos: SOLVENTE, RESSONÂNCIA MAGNÉTICA NUCLEAR

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    • ABNT

      PHILIPS, Adam et al. Quadrupolar 14N NMR relaxation from force-field and Ab initio molecular dynamics in different solvents. Journal of Chemical Theory and Computation, v. 15, p. 509-519, 2019Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.8b00807. Acesso em: 09 nov. 2025.

    • APA

      Philips, A., Marchenko, A., Ducati, L. C., & Autschbach, J. (2019). Quadrupolar 14N NMR relaxation from force-field and Ab initio molecular dynamics in different solvents. Journal of Chemical Theory and Computation, 15, 509-519. doi:10.1021/acs.jctc.8b00807

    • NLM

      Philips A, Marchenko A, Ducati LC, Autschbach J. Quadrupolar 14N NMR relaxation from force-field and Ab initio molecular dynamics in different solvents [Internet]. Journal of Chemical Theory and Computation. 2019 ; 15 509-519.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1021/acs.jctc.8b00807

    • Vancouver

      Philips A, Marchenko A, Ducati LC, Autschbach J. Quadrupolar 14N NMR relaxation from force-field and Ab initio molecular dynamics in different solvents [Internet]. Journal of Chemical Theory and Computation. 2019 ; 15 509-519.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1021/acs.jctc.8b00807

  • Artigo de periodico

    OPEP6: a new constant-pH molecular dynamics simulation scheme with OPEP coarse-grained force field (2019)

    Silva, Fernando Luís Barroso da ; Sterpone, Fabio; Derreumaux, Philippe

    Fonte: Journal of Chemical Theory and Computation. Unidade: FCFRP

    Assuntos: SIMULAÇÃO, CRISTALOGRAFIA, CONFORMAÇÃO PROTEICA, PROTEÍNAS, QUÍMICA

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    • ABNT

      SILVA, Fernando Luís Barroso da e STERPONE, Fabio e DERREUMAUX, Philippe. OPEP6: a new constant-pH molecular dynamics simulation scheme with OPEP coarse-grained force field. Journal of Chemical Theory and Computation, v. 15, n. 6, p. 3875-3888, 2019Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.9b00202. Acesso em: 09 nov. 2025.

    • APA

      Silva, F. L. B. da, Sterpone, F., & Derreumaux, P. (2019). OPEP6: a new constant-pH molecular dynamics simulation scheme with OPEP coarse-grained force field. Journal of Chemical Theory and Computation, 15( 6), 3875-3888. doi:10.1021/acs.jctc.9b00202

    • NLM

      Silva FLB da, Sterpone F, Derreumaux P. OPEP6: a new constant-pH molecular dynamics simulation scheme with OPEP coarse-grained force field [Internet]. Journal of Chemical Theory and Computation. 2019 ; 15( 6): 3875-3888.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1021/acs.jctc.9b00202

    • Vancouver

      Silva FLB da, Sterpone F, Derreumaux P. OPEP6: a new constant-pH molecular dynamics simulation scheme with OPEP coarse-grained force field [Internet]. Journal of Chemical Theory and Computation. 2019 ; 15( 6): 3875-3888.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1021/acs.jctc.9b00202
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