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Integrated Computational Study of the Light-Activated Structure of the AppA BLUF Domain and Its Spectral Signatures

[Image: see text] We apply an integrated approach combining microsecond MD simulations and (polarizable) QM/MM calculations of NMR, FTIR, and UV–vis spectra to validate the structure of the light-activated form of the AppA photoreceptor, an example of blue light using flavin (BLUF) protein domain. T...

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Detalles Bibliográficos
Autores principales:	Hashem, Shaima, Alteri, Giovanni Battista, Cupellini, Lorenzo, Mennucci, Benedetta
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10278134/ https://www.ncbi.nlm.nih.gov/pubmed/37280191 http://dx.doi.org/10.1021/acs.jpca.3c02385

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