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

• DOI: 10.1016/j.chemphys.2011.07.020
• Publication Date: 2011-08-29T07:34:15Z
• Authors: Elena Cannuccia; Olivia Pulci; Rodolfo Del Sole; Michele Cascella
• Keywords: Flavin mononucleotide; Chromophore; Molecular mechanics; QM/MM

Abstract 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.