Absorption spectra of estradiol and tryptophan constructed by the statistical and elongation methods.
Absorption spectra of estradiol and tryptophan constructed by the statistical and elongation methods.
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DOI：
10.1021/jp808262h
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发表时间：
2009-02
期刊：
影响因子：
--
通讯作者：
V. Pomogaev;A. Pomogaeva;Y. Aoki
中科院分区：
文献类型：
--
作者：
V. Pomogaev;A. Pomogaeva;Y. Aoki
发展了统计量子化学/分子动力学方法，并用于再现光谱。该技术包括在分子动力学模拟过程中获得的分子构象的能态和物理性质的量子力学计算。考虑了溶剂颗粒包围的多环有机分子雌二醇和实验条件下的含色氨酸片段的蛋白质结构。在几个激发电子态的雌二醇的宽吸收光谱的构建。用延伸法建立了双笼微蛋白的第一个长波吸收带。这些统计谱反映了相应实验谱的主要特征。
The statistical quantum chemical/molecular dynamical method is developed and employed to reproduce optical spectra. This technique includes quantum-mechanical calculations on energy states and photophysical properties of molecular conformers obtained during molecular dynamical simulation. Polycyclic organic molecule estradiol surrounded by solvent particles and protein structure including tryptophan fragment under thermodynamical conditions are considered. A wide absorption spectrum over several excited electronic states of estradiol is constructed. First longwave absorption band of tryptophan-cage mini protein is built involving the elongation method. These statistical spectra reflect the main features of the corresponding experimental ones.