Local Density Fluctuations Predict Photoisomerization Quantum Yield of Azobenzene-Modified DNA

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• 作者：Addie Kingsland ; Soumyadyuti Samai ; Yunqi Yan ; David S. Ginger ; Lutz Maibaum
• 刊名：The Journal of Physical Chemistry Letters
• 出版年：2016
• 出版时间：August 4, 2016
• 年：2016
• 卷：7
• 期：15
• 页码：3027-3031
• 全文大小：416K
• 年卷期：0
• ISSN：1948-7185

文摘

Azobenzene incorporated into DNA has a photoisomerization quantum yield that depends on the DNA sequence near the azobenzene attachment site. We use Molecular Dynamics computer simulations to elucidate which physical properties of the modified DNA determine the quantum yield. We show for a wide range of DNA sequences that the photoisomerization quantum yield is strongly correlated with the variance of the number of atoms in close proximity to the outer phenyl ring of the azobenzene group. We infer that quantum yield is controlled by the availability of fluctuations that enable the conformational change. We demonstrate that these simulations can be used as a qualitative predictive tool by calculating the quantum yield for several novel DNA sequences, and confirming these predictions using UV–vis spectroscopy. Our results will be useful for the development of a wide range of applications of photoresponsive DNA nanotechnology.