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

当前位置： X-MOL 学术 › Chem. Asian J. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

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 ( IF 3.5 ) Pub Date : 2018-03-07 , DOI: 10.1002/asia.201800006
Dan Wu ₁ , Ya-Ting Wang ₁ , Wei-Hai Fang ₁ , Ganglong Cui ₁ , Walter Thiel ₂

Affiliation

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.

中文翻译：

连接到DNA双链体的偶氮苯发色团的光异构动力学的QM / MM研究：局部未配对的核碱基起着至关重要的作用

具有光响应性的偶氮苯束缚的DNA由于其在生物技术和纳米技术中的潜在应用而受到越来越多的实验关注。然而，关于这些系统中偶氮苯的初始光异构化知之甚少。在本文中，我们采用了量子力学/分子力学（QM / MM）方法来探索偶氮苯束缚的DNA双链体的光异构化动力学。我们发现在S ₁状态下反式-顺式DNA中的光致异构化路径比真空中的光致异构化路径陡峭得多，这使得在DNA环境中光致异构化的速度更快。这种加速主要是由偶氮苯与附近未配对的胸腺嘧啶核碱基之间复杂的空间相互作用引起的，这也改变了DNA双链体中偶氮苯的光异构化机理。

更新日期：2018-03-07

点击分享查看原文

点击收藏

公开下载

阅读更多本刊最新论文