Simulation of Spectra of Red Fluorescent Protein Mutants

Resumo

This paper presents the results of describing red fluorescent proteins using the combined quantum mechanics/molecular mechanics approach and describing the quantum-mechanical subsystem by the density functional tight-binding (DFTB) method. Based on the calculated vertical electronic transition energies, it is concluded that this method is suitable for estimating equilibrium geometry configurations, but it cannot be used for the subsequent estimation of vertical electronic transition energies.