Phys. Rev. Lett. 90, 258101 (2003) [4 pages]Time-Dependent Density-Functional Approach for Biological Chromophores: The Case of the Green Fluorescent ProteinReceived 8 January 2003; published 23 June 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. © 2003 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.90.258101
DOI:
10.1103/PhysRevLett.90.258101
PACS:
87.15.Mi, 71.15.Qe, 78.40.–q, 87.15.Aa
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