Time-Dependent Density-Functional Approach to Biological Chromophores: The Case of the Green Fluorescent Protein
M. A. L. Marques, X. Lopez, D. Varsano, A. Castro and A. Rubio. Time-Dependent Density-Functional Approach to Biological Chromophores: The Case of the Green Fluorescent Protein. Physical Review Letters. 2003, Vol. 90, p. 258101-2003.
We performed first-principles calculations of the optical response of the green fluorescent protein (GFP) within a combined quantum-mechanical molecular-mechanics and time-dependent density-functional theory approach. The computed spectra are in excellent agreement with experiments assuming the presence of two, protonated and deprotonated, forms of the photoreceptor in a 4:1 ratio, which supports the conformation model of photodynamics in GFP. Furthermore, we discuss
charge transfer, isomerization, and environment effects. The present approach allows for systematic studies of excited-state electron-ion dynamics in biological systems.
We performed first-principles calculations of the optical response of the green fluorescent protein (GFP) within a combined quantum-mechanical molecular-mechanics and time-dependent density-functional theory approach. The computed spectra are in excellent agreement with experiments assuming the presence of two, protonated and deprotonated, forms of the photoreceptor in a 4:1 ratio, which supports the conformation model of photodynamics in GFP. Furthermore, we discuss
charge transfer, isomerization, and environment effects. The present approach allows for systematic studies of excited-state electron-ion dynamics in biological systems.