Absorption and Fluorescence of PRODAN in Phospholipid Bilayers: A Combined Quantum Mechanics and Classical Molecular Dynamics Study
Absorption and Fluorescence of PRODAN in Phospholipid Bilayers: A Combined Quantum Mechanics and Classical Molecular Dynamics Study
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DOI：
10.1021/jp205966b
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发表时间：
2011-10-20
影响因子：
2.9
通讯作者：
Lischka, Hans
中科院分区：
文献类型：
--
作者：
Cwiklik, Lukasz;Aquino, Adelia J. A.;Lischka, Hans
用含时密度泛函理论和代数图解法研究了PRODAN（6-丙酰基-2-二甲氨基萘）的吸收光谱和荧光光谱。环境的影响，磷脂酰胆碱脂质双层和水，考虑到采用量子化学计算与经验力场分子动力学模拟相结合。此外，PRODAN的实验吸收和发射光谱在环己烷，水和脂质囊泡中测量。平面和扭曲配置的第一激发态的PRODAN被考虑在内。扭曲的结构是稳定的水和脂质双层，并应被视为在极地环境中的发射状态。在脂质双层中的激发染料的取向显着依赖于配置。在双层中，荧光光谱可以被认为是来自平面和扭曲结构的发射的组合。
Absorption and fluorescence spectra of PRODAN (6-propionyl-2-dimethylaminonaphthalene) were studied by means of the time-dependent density functional theory and the algebraic diagrammatic construction method. The influence of environment, a phosphatidylcholine lipid bilayer and water, was taken into account employing a combination of quantum chemical calculations with empirical force-field molecular dynamics simulations. Additionally, experimental absorption and emission spectra of PRODAN were measured in cyclohexane, water, and lipid vesicles. Both planar and twisted configurations of the first excited state of PRODAN were taken into account. The twisted structure is stabilized in both water and a lipid bilayer, and should be considered as an emitting state in polar environments. Orientation of the excited dye in the lipid bilayer significantly depends on configuration. In the bilayer, the fluorescence spectrum can be regarded as a combination of emission from both planar and twisted structures.