Excited states of GFP chromophore and active site studied by the SAC-CI method: Effect of protein-environment and mutations
Excited states of GFP chromophore and active site studied by the SAC-CI method: Effect of protein-environment and mutations
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DOI：
10.1002/jcc.20667
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发表时间：
2007-11-30
影响因子：
3
通讯作者：
Nakatsuji, Hiroshi
中科院分区：
文献类型：
--
作者：
Hasegawa, Jun-Ya;Fujimoto, Kazuhiro;Nakatsuji, Hiroshi
采用自适应团簇构型相互作用（SAC-CI）方法研究了荧光蛋白的激发态。研究了蛋白质环境对激发能和荧光能的影响。在绿色荧光蛋白（GFP）中，第一激发能的整体蛋白质环境效应是不显着的。然而，谷氨酰胺（Glu）94和精氨酸（Arg 96）具有如先前研究中报道的红移贡献（Laino等人，Chem Phys 2004，298，17）。计算了GFP活性位点（GFP-W22-Ser 205-Glu 222 Ser 65）的激发态。这种大规模的SAC-CI计算进行了改进的代码包含一个新的算法的扰动选择。SAC-CI结果表明，电荷转移态位于4.19 eV，这可能与先前的实验研究中所指出的光化学通道有关。我们还研究了蓝色荧光蛋白、青色荧光蛋白和Y 66 F的激发和荧光能量。SAC-CI计算结果与实验结果非常接近。测定了蓝色荧光蛋白的质子化状态。计算结果与实验观察到的结构一致。(c)2007 Wiley Periodicals，Inc.
Excited states of fluorescent proteins were studied using symmetry-adapted cluster-configuration interaction (SAC-CI) method. Protein-environmental effect on the excitation and fluorescence energies was investigated. In green fluorescent protein (GFP), the overall protein-environmental effect on the first excitation energy is not significant. However, glutamine (Glu) 94 and arginine (Arg96) have the red-shift contribution as reported in a previous study (Laino et al., Chem Phys 2004, 298, 17). The excited states of GFP active site (GFP-W22-Ser205-Glu222Ser65) were also calculated. Such large-scale SAC-CI calculations were performed with an improved code containing a new algorithm for the perturbation selection. The SAC-CI results indicate that a charge-transfer state locates at 4.19 eV, which could be related to the channel of the photochemistry as indicated in a previous experimental study. We also studied the excitation and fluorescence energies of blue fluorescent protein, cyan fluorescent protein, and Y66F. The SAC-CI results are very close to the experimental ones. The protonation state of blue fluorescent protein was determined. Conformation of cyan fluorescent protein indicated by the present calculation agrees to the experimentally observed structure. (c) 2007 Wiley Periodicals, Inc.