Theoretical study of water-assisted hydrolytic deamination mechanism of adenine |
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Authors: | Hongyan Zheng Fancui Meng |
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Institution: | (1) Chinese Academy of Inspection and Quarantine, Beijing, 100123, People’s Republic of China;(2) Institute of Crystal Materials, Shandong University, Jinan, 250100, People’s Republic of China |
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Abstract: | The water-assisted hydrolytic deamination mechanism of adenine was studied using density functional method at B3LYP/6-311G(d,p)
level. Intrinsic reaction coordinate (IRC) calculations were performed on the transition states to verify whether it is the
real transition states that connect the corresponding intermediates. Single-point calculations were carried out on the previous
optimized geometries obtained during IRC calculations. The activation energies have also been calculated using G3MP2//B3LYP/6-311G(d,p)
method. The water molecules attack the adenine and a tetrahedral intermediate forms. Then, two different intermediates have
been obtained through different bond rotations. In pathway a, the second water molecule takes part in the formation of transition state and acts as a bridge to transfer hydrogen atom,
while in pathway b, the second water molecule does not involve in the creation of transition state and only acts as a medium. The energy barriers
are 23.40 and 37.17 kcal/mol for pathways a and b, respectively.
Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users. |
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Keywords: | Adenine Deamination B3LYP G3MP2 Water-assisted |
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