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Time-dependent density-functional approach for biological chromophores: the case of the green fluorescent protein

Authors: M.A.L. Marques, Xabier Lopez, Daniele Varsano, Alberto Castro, and Angel Rubio

Ref.: Phys. Rev. Lett. 90, 258101 (2003)

Abstract: 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 photo-receptor in a ~4:1 ratio, which supports the conformation model of photo-dynamics 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.

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