On the influence of dimerisation of lumiflavin in aqueous solution on its optical spectra – a quantum chemical study

Abstract

The solvent effects on the photophysical and photochemical properties of lumiflavin are studied. By comparing different models for the aqueous environment including gas-phase ab-initio calculations, explicit solvation, continuum solvation model and QM/MM simulations the different aspects of solvation are singled out and analysed in detail. Dimerisation of flavins and its effects on the absorption and emission spectrum of flavins are studied using quantum chemical methods. The absorption and emission spectra of lumiflavin in water are compared to the properties of dimeric lumiflavin and to available experimental data.

GRAPHICAL ABSTRACT

KEYWORDS:

• Flavin
• lumiflavin dimer
• quantum chemical calculation
• solvation models
• quantum mechanics/molecular mechanics

Additional information

Funding

The authors gratefully acknowledge financial support by the German Research Foundation through DFG [grant number DR 428/9-1]. The authors also acknowledge support by the state of Baden-Württemberg through bwHPC [grant numbers INST 35/1134-1 FUGG and INST 40/467-1 FUGG].