QM/MM Studies on Photoisomerization Dynamics of Azobenzene Chromophore Tethered 
to a DNA Duplex: Local Unpaired Nucleobase Plays a Crucial Role

Wu, Dan; Wang, Ya-Ting; Fang, Wei-Hai; Cui, Wanglong; Thiel, Walter

doi:10.1002/asia.201800006

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QM/MM Studies on Photoisomerization Dynamics of Azobenzene Chromophore Tethered to a DNA Duplex: Local Unpaired Nucleobase Plays a Crucial Role

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Thiel, Walter
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Wu, D., Wang, Y.-T., Fang, W.-H., Cui, W., & Thiel, W. (2018). QM/MM Studies on Photoisomerization Dynamics of Azobenzene Chromophore Tethered to a DNA Duplex: Local Unpaired Nucleobase Plays a Crucial Role. Chemistry – An Asian Journal, 13(7), 780-784. doi:10.1002/asia.201800006.

Cite as: https://hdl.handle.net/21.11116/0000-0001-6947-A

Abstract

The photoresponsive azobenzene‐tethered DNAs have received growing experimental attention because of their potential applications in biotechnology and nanotechnology; however, little is known about the initial photoisomerization of azobenzene in these systems. Herein we have employed quantum mechanics/molecular mechanics (QM/MM) methods to explore the photoisomerization dynamics of an azobenzene‐tethered DNA duplex. We find that in the S₁ state the trans–cis photoisomerization path is much steeper in DNA than in vacuo, which makes the photoisomerization much faster in the DNA environment. This acceleration is primarily caused by complex steric interactions between azobenzene and the nearby unpaired thymine nucleobase, which also change the photoisomerization mechanism of azobenzene in the DNA duplex.