A Time-Dependent Density Functional Theory Investigation of the Spectroscopic Properties of the -Subunit in C-Phycocy
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- 作者：Yanliang Ren ; Jian Wan ; Xin Xu ; Qingye Zhang ; Guangfu Yang
- 刊名：Journal of Physical Chemistry B
- 出版年：2006
- 出版时间：September 21, 2006
- 年：2006
- 卷：110
- 期：37
- 页码：18665 - 18669
- 全文大小：235K
- 年卷期：v.110,no.37(September 21, 2006)
- ISSN：1520-5207
文摘
By using time-dependent density functional theory combined with the polarizable continuum model, asatisfactory assignment of the absorption and circular dichroism spectra and energy transfer flow of the 
-subunitin C-phycocyanin (C-PC) was achieved when the protonation of -84 and -155 phycocyanobilin (PCB) andtheir interaction with the protein moiety in C-PC have been taken into account. We attribute the main peakfor both -84 and -155 as arising from the 
electron excitation of the pyrrole rings and the shoulder peakas arising from the charge transfer from the asparate residue to PCBH+. The satisfactory agreement betweentheory and experiment suggests that Förster resonance theory prevails such that energy transfer occurs froms (-155) to f (-84).
-subunitin C-phycocyanin (C-PC) was achieved when the protonation of -84 and -155 phycocyanobilin (PCB) andtheir interaction with the protein moiety in C-PC have been taken into account. We attribute the main peakfor both -84 and -155 as arising from the electron excitation of the pyrrole rings and the shoulder peakas arising from the charge transfer from the asparate residue to PCBH+. The satisfactory agreement betweentheory and experiment suggests that Förster resonance theory prevails such that energy transfer occurs froms (-155) to f (-84).