Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow protein.
Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow protein.
复制标题
揭示气相中去质子化对香豆酸和光活性黄色蛋白内的光吸收的相似性。
DOI：
10.1039/c0cp01075h
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发表时间：
2011
期刊：
影响因子：
--
通讯作者：
J. Kongsted
中科院分区：
文献类型：
--
作者：
T. Rocha‐Rinza;Kristian Sneskov;O. Christiansen;U. Ryde;J. Kongsted
使用先进的QM/MM方法，令人惊讶的是，光活性黄蛋白（PYP）内的去质子化的对香豆酸（pCA（-））的最低位的明亮的电子激发的可忽略不计的位移是源于一个微妙的平衡之间的增色效应和增色效应。更具体地说，发现PYP内部pCA（-）平面性破坏导致的激发能变化几乎被发色团和蛋白质整体分子间相互作用引起的位移所抵消。这些结果提供了重要的见解初级吸收和调谐的生色团的蛋白质环境中PYP。
Using advanced QM/MM methods, the surprisingly negligible shift of the lowest-lying bright electronic excitation of the deprotonated p-coumaric acid (pCA(-)) within the photoactive yellow protein (PYP) is shown to stem from a subtle balance between hypsochromic and bathochromic effects. More specifically, it is found that the change in the excitation energy as a consequence of the disruption of the planarity of pCA(-) inside PYP is nearly canceled out by the shift induced by the intermolecular interactions of the chromophore and the protein as a whole. These results provide important insights about the primary absorption and the tuning of the chromophore by the protein environment in PYP.
影响因子：
2.9
作者：
BORGSTAHL, GEO;WILLIAMS, DR;GETZOFF, ED
通讯作者：
GETZOFF, ED
影响因子：
3.3
作者：
Gonzalez, Eneritz Muguruza;Guidoni, Leonardo;Molteni, Carla
通讯作者：
Molteni, Carla