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A time-dependent density functional theory investigation of the spectroscopic properties of the beta-subunit in C-phycocyanin

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A time-dependent density functional theory investigation of the spectroscopic properties of the beta-subunit in C-phycocyanin.htm (392bytes)
Date
2006-08
Author
Ren, Yanliang
Wan, Jian
Xu, Xin
徐昕
Zhang, Qingye
Yang, Guangfu
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  • 化学化工-已发表论文 [14469]
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Abstract
By using time-dependent density functional theory combined with the polarizable continuum model, a satisfactory assignment of the absorption and circular dichroism spectra and energy transfer flow of the beta-subunit in C-phycocyanin (C-PC) was achieved when the protonation of beta-84 and beta-155 phycocyanobilin (PCB) and their interaction with the protein moiety in C-PC have been taken into account. We attribute the main peak for both beta-84 and beta-155 as arising from the pi electron excitation of the pyrrole rings and the shoulder peak as arising from the charge transfer from the asparate residue to PCBH+. The satisfactory agreement between theory and experiment suggests that Forster resonance theory prevails such that energy transfer occurs from beta(s)(beta-155) to beta(f)(beta-84).
Citation
J. Phys. Chem. B, 2006, 110 (37): 18665–18669
URI
http://dx.doi.org/doi:10.1021/jp064734v
https://dspace.xmu.edu.cn/handle/2288/10022

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