Investigating the Structural Origin of Trpzip2 Temperature Dependent Unfolding Fluorescence Line Shape Based on a Markov State Model Simulation

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• 作者：Jian Song ; Fang Gao ; Raymond Z. Cui ; Feng Shuang ; Wanzhen Liang ; Xuhui Huang ; Wei Zhuang
• 刊名：The Journal of Physical Chemistry B
• 出版年：2012
• 出版时间：October 25, 2012
• 年：2012
• 卷：116
• 期：42
• 页码：12669-12676
• 全文大小：376K
• 年卷期：v.116,no.42(October 25, 2012)
• ISSN：1520-5207

文摘

Vibrationally resolved fluorescence spectra of the 尾-hairpin trpzip2 peptide at two temperatures as well as during a T-jump unfolding process are simulated on the basis of a combination of Markov state models and quantum chemistry schemes. The broad asymmetric spectral line shape feature is reproduced by considering the exciton鈥損honon couplings. The temperature dependent red shift observed in the experiment has been attributed to the state population changes of specific chromophores. Through further theoretical study, it is found that both the environment's electric field and the chromophores鈥?geometry distortions are responsible for tryptophan fluorescence shift.