Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems (2021)
- Authors:
- USP affiliated authors: COUTINHO, KALINE RABELO - IF ; CANUTO, SYLVIO ROBERTO ACCIOLY - IF ; MARTÍNEZ, YANSEL OMAR GUERRERO - IF
- Unidade: IF
- DOI: 10.1021/acs.jctc.1c00221
- Subjects: FÍSICA MOLECULAR; MECÂNICA QUÂNTICA; FÍSICO-QUÍMICA; TERMODINÂMICA (FÍSICO-QUÍMICA)
- Agências de fomento:
- Language: Inglês
- Imprenta:
- Publisher place: Washington
- Date published: 2021
- Source:
- Título: Journal of Chemical Theory and Computation
- ISSN: 1549-9626
- Volume/Número/Paginação/Ano: v. 17, n. 9, p. 5885-5895, 11 de agosto de 2021, online
- Este periódico é de assinatura
- Este artigo NÃO é de acesso aberto
- Cor do Acesso Aberto: closed
-
ABNT
NIKOLAEV, Dmitrii M. et al. Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems. Journal of Chemical Theory and Computation, v. 17, n. 9, p. 5885-5895, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.1c00221. Acesso em: 08 jan. 2026. -
APA
Nikolaev, D. M., Manathunga, M., Orozco-Gonzalez, Y., Shtyrov, A. A., Martínez, Y. O. G., Ryazantsev, M., et al. (2021). Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems. Journal of Chemical Theory and Computation, 17( 9), 5885-5895. doi:10.1021/acs.jctc.1c00221 -
NLM
Nikolaev DM, Manathunga M, Orozco-Gonzalez Y, Shtyrov AA, Martínez YOG, Ryazantsev M, Coutinho KR, Canuto SRA, Olivucci M. Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems [Internet]. Journal of Chemical Theory and Computation. 2021 ; 17( 9): 5885-5895.[citado 2026 jan. 08 ] Available from: https://doi.org/10.1021/acs.jctc.1c00221 -
Vancouver
Nikolaev DM, Manathunga M, Orozco-Gonzalez Y, Shtyrov AA, Martínez YOG, Ryazantsev M, Coutinho KR, Canuto SRA, Olivucci M. Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems [Internet]. Journal of Chemical Theory and Computation. 2021 ; 17( 9): 5885-5895.[citado 2026 jan. 08 ] Available from: https://doi.org/10.1021/acs.jctc.1c00221 - Efeito do solvente na estrutura molecular: acoplamento eletrostático no método QM/MM seqüencial
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Informações sobre o DOI: 10.1021/acs.jctc.1c00221 (Fonte: oaDOI API)
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