scholarly journals Elucidating the role of structural fluctuations, and intermolecular and vibronic interactions in the spectroscopic response of a bacteriophytochrome

2020 ◽  
Vol 22 (16) ◽  
pp. 8585-8594 ◽  
Author(s):  
Veronica Macaluso ◽  
Lorenzo Cupellini ◽  
Giacomo Salvadori ◽  
Filippo Lipparini ◽  
Benedetta Mennucci

Molecular dynamics and a multiscale polarizable QM/MM strategy allow reproducing absorption, circular dichroism, and resonance Raman spectra of a bacteriophytochrome.

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