Understanding the electronic energy transfer pathways in the trimeric and hexameric aggregation state of cyanobacteria phycocyanin within the framework of forster theory

CORC > 武汉物理与数学研究所 > 中国科学院武汉物理与数学研究所 > 理论与交叉研究部

	Understanding the electronic energy transfer pathways in the trimeric and hexameric aggregation state of cyanobacteria phycocyanin within the framework of forster theory
	Ren, Yanliang 1; Chi, Bo 1; Melhem, Osama 1; Wei, Ke 1; Feng, Lingling 1; Li, Yongjian 1; Han, Xinya 1; Li, Ding 1; Zhang, Ying 1; Wan, Jian 1
刊名	JOURNAL OF COMPUTATIONAL CHEMISTRY
	2013-05-05
卷号	34 期号:12 页码:1005-1012
关键词	electronic energy transfer rates C-phycocyanin Forster theory time-dependent density functional theory
英文摘要	In the present study, the electronic energy transfer pathways in trimeric and hexameric aggregation state of cyanobacteria C-phycocyanin (C-PC) were investigated in term of the Forster theory. The corresponding excited states and transition dipole moments of phycocyanobilins (PCBs) located into C-PC were examined by model chemistry in gas phase at time-dependent density functional theory (TDDFT), configuration interaction-singles (CIS), and Zerner's intermediate neglect of differential overlap (ZINDO) levels, respectively. Then, the long-range pigment-protein interactions were approximately taken into account by using polarizable continuum model (PCM) at TDDFT level to estimate the influence of protein environment on the preceding calculated physical quantities. The influence of the short-range interaction caused by aspartate residue nearby PCBs was examined as well. Only when the protonation of PCBs and its long- and short-range interactions were properly taken into account, the calculated energy transfer rates (1/K) in the framework of Forster model at TDDFT/B3LYP/6-31+G* level were in good agreement with the experimental results of C-PC monomer and trimer. Furthermore, the present calculated results suggested that the energy transfer pathway in C-PC monomer is predominant from -155 to -84 (1/K = 13.4 ps), however, from -84 of one monomer to -84 (1/K = 0.30.4 ps) in a neighbor monomer in C-PC trimer. In C-PC hexamer, an additional energy flow was predicted to be from -155 (or -84) in top trimer to adjacent -155 (or -84) (1/K = 0.52.7 ps) in bottom trimer. (c) 2013 Wiley Periodicals, Inc.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Multidisciplinary
研究领域[WOS]	Chemistry
关键词[WOS]	EXCITON RESONANCE INTERACTIONS ; CIRCULAR-DICHROISM SPECTRA ; DENSITY-FUNCTIONAL THEORY ; RESOLVED RATE CONSTANTS ; UV-VISIBLE ABSORPTION ; C-PHYCOCYANIN ; EXCITATION TRANSFER ; AB-INITIO ; MASTIGOCLADUS-LAMINOSUS ; CHROMOPHORE-PROTEIN
收录类别	SCI
语种	英语
WOS记录号	WOS:000317082100002
公开日期	2015-07-14
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/1015]
专题	武汉物理与数学研究所_理论与交叉研究部
作者单位	1.Cent China Normal Univ, Key Lab Pesticide & Chem Biol CCNU, Minist Educ, Dept Chem, Wuhan 430079, Peoples R China 2.Fudan Univ, Dept Chem, Shanghai Key Lab Mol Catalysis & Innovat Mat, Minist Educ MOE Lab Computat Phys Sci, Shanghai 200433, Peoples R China 3.Chinese Acad Sci, Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China
推荐引用方式 GB/T 7714	Ren, Yanliang,Chi, Bo,Melhem, Osama,et al. Understanding the electronic energy transfer pathways in the trimeric and hexameric aggregation state of cyanobacteria phycocyanin within the framework of forster theory[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2013,34(12):1005-1012.
APA	Ren, Yanliang.,Chi, Bo.,Melhem, Osama.,Wei, Ke.,Feng, Lingling.,...&Yang, Minghui.(2013).Understanding the electronic energy transfer pathways in the trimeric and hexameric aggregation state of cyanobacteria phycocyanin within the framework of forster theory.JOURNAL OF COMPUTATIONAL CHEMISTRY,34(12),1005-1012.
MLA	Ren, Yanliang,et al."Understanding the electronic energy transfer pathways in the trimeric and hexameric aggregation state of cyanobacteria phycocyanin within the framework of forster theory".JOURNAL OF COMPUTATIONAL CHEMISTRY 34.12(2013):1005-1012.