Ab Initio Study of Guanine Damage by Hydroxyl Radical

作者：Chaban, Galina M.^*; Wang, Dunyou; Huo, Winifred M.

来源：Journal of Physical Chemistry A, 2015, 119(2): 377-382.

DOI：10.1021/jp508771g

• UNIMOLECULAR TRANSFORMATION REACTIONS
• ISOMERIC OH ADDUCTS
• AQUEOUS-SOLUTION
• MOLECULAR-DYNAMICS
• CENTER-DOT
• IONIZING-RADIATION
• DNA-DAMAGE
• 1ST STEPS
• PATTERN
• NUCLEOSIDES

Multiconfigurational ab initio methods are used in this study to examine two initial reactions that take place during the OH radical attack of the DNA base guanine: a ring opening reaction and a hydrogen transfer reaction. The same reactions are also studied in the presence of a single water molecule. The ring opening reaction has a moderate barrier height of similar to 20-25 kcal/mol that is relatively insensitive to the presence of water. The barrier of the H-transfer reaction, on the other hand, is lowered from similar to 50 to similar to 22 kcal/mol when one water molecule is added, thus becoming comparable to the barrier height of the ring opening reaction.

• 出版日期2015-1-15
• 单位山东师范大学