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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

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.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0001-6947-A Version Permalink: https://hdl.handle.net/21.11116/0000-0003-1814-C
Genre: Journal Article

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 Creators:
Wu, Dan1, Author
Wang, Ya-Ting1, Author
Fang, Wei-Hai1, Author
Cui, Wanglong1, Author
Thiel, Walter2, Author           
Affiliations:
1Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing, China, ou_persistent22              
2Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              

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Free keywords: azobenzene; DNA; mechanics; photoswitches; surface-hopping dynamics
 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.

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Language(s): eng - English
 Dates: 2018-01-022018-02-152018-04-04
 Publication Status: Issued
 Pages: 5
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/asia.201800006
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Title: Chemistry – An Asian Journal
  Other : Chem. – Asian J.
  Other : Chem. Asian J.
Source Genre: Journal
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Publ. Info: Weinheim : Wiley-VCH
Pages: - Volume / Issue: 13 (7) Sequence Number: - Start / End Page: 780 - 784 Identifier: ISSN: 1861-4728
CoNE: https://pure.mpg.de/cone/journals/resource/1000000000223780