Excimer Intermediates en Route to Long-Lived Charge-Transfer States in Single-Stranded Adenine DNA as Revealed by Nonadiabatic Dynamics

[Image: see text] The ultrafast time evolution of a single-stranded adenine DNA is studied using a hybrid multiscale quantum mechanics/molecular mechanics (QM/MM) scheme coupled to nonadiabatic surface hopping dynamics. As a model, we use (dA)(20) where a stacked adenine tetramer is treated quantum...

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Detalles Bibliográficos
Autores principales: Ibele, Lea M., Sánchez-Murcia, Pedro A., Mai, Sebastian, Nogueira, Juan J., González, Leticia
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7503858/
https://www.ncbi.nlm.nih.gov/pubmed/32794719
http://dx.doi.org/10.1021/acs.jpclett.0c02193

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7503858/
https://www.ncbi.nlm.nih.gov/pubmed/32794719
http://dx.doi.org/10.1021/acs.jpclett.0c02193

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