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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.

Citations: 162 (Google scholar)

DOI: 10.1103/PhysRevLett.90.258101

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Bibtex:

@article{Marques_2003,
	doi = {10.1103/physrevlett.90.258101},
	url = {https://doi.org/10.1103%2Fphysrevlett.90.258101},
	year = 2003,
	month = {jun},
	publisher = {American Physical Society ({APS})},
	volume = {90},
	number = {25},
	author = {Miguel A. L. Marques and Xabier L{\'{o}}pez and Daniele Varsano and Alberto Castro and Angel Rubio},
	title = {Time-Dependent Density-Functional Approach for Biological Chromophores: The Case of the Green Fluorescent Protein},
	journal = {Physical Review Letters}
}