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Ultrafast Transient Infrared Spectroscopy of Photoreceptors with Polarizable QM/MM Dynamics

[Image: see text] Ultrafast transient infrared (TRIR) spectroscopy is widely used to measure the excitation-induced structural changes of protein-bound chromophores. Here, we design a novel and general strategy to compute TRIR spectra of photoreceptors by combining μs-long MM molecular dynamics with...

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Detalles Bibliográficos
Autores principales:	Macaluso, Veronica, Hashem, Shaima, Nottoli, Michele, Lipparini, Filippo, Cupellini, Lorenzo, Mennucci, Benedetta
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8450903/ https://www.ncbi.nlm.nih.gov/pubmed/34476939 http://dx.doi.org/10.1021/acs.jpcb.1c05753

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