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. (C) 2011 Elsevier B.V. All rights reserved.
Cannuccia, E., Pulci, O., DEL SOLE, R., Cascella, M. (2011). Optical properties of flavin mononucleotide: A QM/MM study of protein environment effects. CHEMICAL PHYSICS, 389(1-3), 35-38 [10.1016/j.chemphys.2011.07.020].
Optical properties of flavin mononucleotide: A QM/MM study of protein environment effects
Cannuccia, E;PULCI, OLIVIA;DEL SOLE, RODOLFO;
2011-01-01
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. (C) 2011 Elsevier B.V. All rights reserved.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
