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Chin. Phys. B, 2018, Vol. 27(2): 027102    DOI: 10.1088/1674-1056/27/2/027102
Special Issue: SPECIAL TOPIC — Soft matter and biological physics
SPECIAL TOPIC—Soft matter and biological physics Prev   Next  

Computational mechanistic investigation of radiation damage of adenine induced by hydroxyl radicals

Rongri Tan(谈荣日)1,2, Huixuan Liu(刘慧宣)1, Damao Xun(寻大毛)1, Wenjun Zong(宗文军)1
1. College of Communication and Electronics, Jiangxi Science & Technology Normal University, Nanchang 330013, China;
2. Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China
Abstract  The radiation damage of adenine base was studied by B3LYP and MP2 methods in the presence of hydroxyl radicals to probe the reactivities of five possible sites of an isolated adenine molecule. Both methods predict that the C8 site is the more vulnerable than the other sites. For its bonding covalently with the hydroxyl radicals, B3LYP predicts a barrierless pathway, while MP2 finds a transition state with an energy of 106.1 kJ/mol. For the hydroxylation at the C2 site, the barrier was calculated to be 165.3 kJ/mol using MP2 method. For the dehydrogenation reactions at five sites of adenine, B3LYP method predicts that the free energy barrier decreases in the order of H8 > H2 > HN62 > HN61 > HN9.
Keywords:  DNA damage      radicals      adenine      dehydrogenation  
Received:  30 August 2017      Revised:  01 December 2017      Accepted manuscript online: 
PACS:  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  82.20.Kh (Potential energy surfaces for chemical reactions)  
  82.39.-k (Chemical kinetics in biological systems)  
  87.15.Fh (Bonding; mechanisms of bond breakage)  
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11564015 and 61404062), the Research Fund for the Doctoral Program of China (Grant No. 3000990110), and the Fund for Distinguished Young Scholars of Jiangxi Science & Technology Normal University (Grant Nos. 2015QNBJRC002 and 2016QNBJRC006).
Corresponding Authors:  Rongri Tan     E-mail:
About author:  71.15.Mb; 82.20.Kh; 82.39.-k; 87.15.Fh

Cite this article: 

Rongri Tan(谈荣日), Huixuan Liu(刘慧宣), Damao Xun(寻大毛), Wenjun Zong(宗文军) Computational mechanistic investigation of radiation damage of adenine induced by hydroxyl radicals 2018 Chin. Phys. B 27 027102

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