A time-dependent density functional theory investigation of the spectroscopic properties of the beta-subunit in C-phycocyanin |
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Authors: | Ren Yanliang Wan Jian Xu Xin Zhang Qingye Yang Guangfu |
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Institution: | Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, China. |
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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 F?rster resonance theory prevails such that energy transfer occurs from beta(s) (beta-155) to beta(f) (beta-84). |
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