Chemical and protein shifts in the spectrum of the photoactive yellow protein: a time-dependent density functional theory/molecular mechanics study

文献情報

出版日 2009-05-05

DOI 10.1039/B902615K

インパクトファクター 3.676

著者

Eneritz Muguruza González, Leonardo Guidoni, Carla Molteni

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要旨

We have studied the light absorption properties of the p-coumaric acid chromophore in the photoactive yellow protein (PYP) with a hybrid time-dependent density functional theory/molecular mechanics (TDDFT/MM) method. To critically assess the performance of TDDFT for this specific system, we first evaluated in vacuo the excited states of several PYP chromophore models. We then calculated the absorption maximum of the phenolate anion of the thiomethyl-p-coumaric acid (TMpCA−) in the protein. Although within the limitations of TDDFT in describing charge-transfer and resonance excited states, we confirm a sizeable red shift in the absorption maximum due to the chemical differences between the free chromophore and that in the protein. The interaction between the chromophore and the protein environment induces a very small spectral shift, in line with experimental evidence. Comparison between the vertical electron detachment energy of the chromophorein vacuo and in the protein reveals that the protein stabilizes the choromophore in the excited states by preventing radical formation.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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