Optical properties of flavin mononucleotide: A QM/MM study of protein environment effects

Chemical Physics 389, 35 - 38 (2011)

Optical properties of flavin mononucleotide: A QM/MM study of protein environment effects

E. Cannuccia, O. Pulci, R. Del Sole, M. Cascella

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.

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