Hydrophobic noncovalent interactions of inosine-phenylalanine: a theoretical model for investigating the molecular recognition of nucleobases

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorSantos, Lucas A.-
Autor(es): dc.creatorCunha, Elaine F. F. da-
Autor(es): dc.creatorFreitas, Matheus P.-
Autor(es): dc.creatorRamalho, Teodorico C.-
Data de aceite: dc.date.accessioned2026-02-09T12:17:58Z-
Data de disponibilização: dc.date.available2026-02-09T12:17:58Z-
Data de envio: dc.date.issued2018-01-26-
Data de envio: dc.date.issued2018-01-26-
Data de envio: dc.date.issued2014-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/28495-
Fonte completa do material: dc.identifierhttp://pubs.acs.org/doi/abs/10.1021/jp411230w-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1158502-
Descrição: dc.descriptionUnderstanding the molecular recognition process of nucleobases is one of the greatest challenges for both computational chemistry and biophysics fields. In fact, our results point out that it is a hard task to take into account the hydrophobic interactions, such as π–π and T-stacking interactions, by theoretical calculations using conventional force fields due to quantum effects of hyperconjugation and electronic correlation. In this line, our findings put in evidence that simple modifications in the Lennard-Jones potential can improve theoretical predictions in scenarios where hydrophobic interactions can drive the molecular recognition.-
Idioma: dc.languageen-
Publicador: dc.publisherAmerican Chemical Society-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceThe Journal of Physical Chemistry A-
Palavras-chave: dc.subjectMolecular recognition process-
Palavras-chave: dc.subjectComputational chemistry-
Palavras-chave: dc.subjectHydrophobic interactions-
Palavras-chave: dc.subjectProcesso de reconhecimento molecular-
Palavras-chave: dc.subjectQuímica computacional-
Palavras-chave: dc.subjectInterações hidrofóbicas-
Título: dc.titleHydrophobic noncovalent interactions of inosine-phenylalanine: a theoretical model for investigating the molecular recognition of nucleobases-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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