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

TitleOptical properties of flavin mononucleotide: A QM/MM study of protein environment effects
Publication TypeJournal Article
Year of Publication2011
AuthorsCannuccia, E., Pulci O., del Sole R., & Cascella M.
Keywordsab initio calculations; density functional theory; microorganisms; molecular biophysics; proteins; ultraviolet spectra; visible spectra
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. 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 timedependent 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. ► We characterized the absorption spectra of flavins in their different oxidation states. ► The electron transfer reaction in flavins was recently investigated by femtosecond spectroscopy. ► A full interpretation of experimental data was then possible.

JournalChemical Physics
Volume389
Issue1-3
Pagination35 - 38
URLhttp://dx.doi.org/10.1016/j.chemphys.2011.07.020
Date Published2011/11
Citation Key1265
ISBN Number03010104