在CASPT2//CASSCF/CHARMM水平解析的绿色荧光蛋白发射态的性质。
Properties of the emitting state of the green fluorescent protein resolved at the CASPT2//CASSCF/CHARMM level.
作者信息
Sinicropi Adalgisa, Andruniow Tadeusz, Ferré Nicolas, Basosi Riccardo, Olivucci Massimo
机构信息
Dipartimento di Chimica, Università di Siena, via Aldo Moro I-53100 Siena, Italy.
出版信息
J Am Chem Soc. 2005 Aug 24;127(33):11534-5. doi: 10.1021/ja045269n.
A "brute-force" ab initio CASPT2//CASSCF/CHARMM computational approach is employed to investigate the properties of the emitting state of the wild-type green fluorescence protein. The results indicate that the emitting moiety corresponds to a slightly perturbed H2O- - -chromophore complex. Thus, the protein matrix seems to be designed in such a way to mimic an environment that is more similar to gas-phase than water solution.
采用一种“蛮力”从头算CASPT2//CASSCF/CHARMM计算方法来研究野生型绿色荧光蛋白发射态的性质。结果表明，发射部分对应于一个略有扰动的H2O- - -发色团复合物。因此，蛋白质基质的设计方式似乎是为了模拟一种比水溶液更类似于气相的环境。
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