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We investigate the optical properties of flavin mononucleotide (FMN) as chromophore of a bacterial protein. FMN is studied both in the oxidized and anionic state, by combining hybrid quantum mechanics/molecular mechanics (QM/MM) dynamics with time-dependent density functional theory (TDDFT). Our first-principles calculations show that the inclusion of the protein biological environment is crucial to reproduce the experimental optical spectra.
Nano–Bio Spectroscopy Group and ETSF Scientific Development Centre, Departamento de Física de Materiales, Universidad del País Vasco UPV/EHU, E-20018 San Sebastián, Spain
ETSF, Dipartimento di Fisica, Università di Roma “Tor Vergata”, via della Ricerca Scientifica 1, I-00133 Roma, Italy
IKERBASQUE, Basque Foundation for Science, E-48011 Bilbao, Spain