Ab-initio study of optical properties of flavin mononucleotide and related molecules (original) (raw)

Acta Biophysica Romana 2008, 2008

Abstract

The optical properties of flavin mononucleotide (FMN) in gas phase, in the oxidized, reduced and anionic form, are studied by ab-initio methods. The optical spectra were obtained within the density functional theory (DFT) using BLYP functionals and within the time dependent density functional theory (TDDFT) using both the local-density (LDA) and the generalized gradient (GGA) approximation. At the DFT level we verified that only the cromophore is optically active, at least within the range of energy of our interest. At TDDFT level the optical spectra showed a qualitative good agreement with the experimental ones. An analysis of states involved in the low energy structure of the spectra was carried out within Casida linear response.

elena cannuccia hasn't uploaded this paper.

Let elena know you want this paper to be uploaded.

Ask for this paper to be uploaded.