Motion of Hydrogen Bond Proton in Cytosine and Transition between Its Normal and Imino States

ZHAO Zhen-min; ZHANG Qi-ren; GAO  Chun-yua; ZHUO  Yi-zhong

doi:10.11804/NuclPhysRev.24.02.098

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Article Navigation > Nuclear Physics Review > 2007 > 24(2): 98-102

ZHAO Zhen-min, ZHANG Qi-ren, GAO Chun-yua, ZHUO Yi-zhong. Motion of Hydrogen Bond Proton in Cytosine and Transition between Its Normal and Imino States[J]. Nuclear Physics Review, 2007, 24(2): 98-102. doi: 10.11804/NuclPhysRev.24.02.098

Citation:

ZHAO Zhen-min, ZHANG Qi-ren, GAO Chun-yua, ZHUO Yi-zhong. Motion of Hydrogen Bond Proton in Cytosine and Transition between Its Normal and Imino States[J]. Nuclear Physics Review, 2007, 24(2): 98-102. doi: 10.11804/NuclPhysRev.24.02.098

Motion of Hydrogen Bond Proton in Cytosine and Transition between Its Normal and Imino States

doi: 10.11804/NuclPhysRev.24.02.098

1 School of Physics, Peking University, Beijing 100871, China; 2 China Institute of Atomic Energy, Beijing 102413, China

Received Date: 1900-01-01
Rev Recd Date: 1900-01-01
Publish Date: 2007-06-20

Abstract

The potential energy surface of the H13 proton in base cytosine of the
DNA molecules is calculated ab initio at the Gaussian98 MP2/6311G(d， p) level. Two potential wells are found. One corre sponds to the normal cytosine， while the other corresponds to its imino tautomer. The bindings of the proton in these wells are stable enough against the thermodisturbance. The motions of the proton in these wells are oscillations around the nearest nitrogen atom like the pendulum， and may move far away from the nitrogen atom to form the hydrogen bond with other bases. The estimated tunneling
probability of the H13 proton from one well to another well shows that the life time of the proton staying in one of these wells is about 6×102 a. It is too long to let tautomers of cytosine be in thermodynamical equilibrium in a room temperature gas phase experiment. The biological significance of these results is discussed.
- hydrogen bond proton,
- potential energy surface,
- tunneling effect
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通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

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Motion of Hydrogen Bond Proton in Cytosine and Transition between Its Normal and Imino States

doi: 10.11804/NuclPhysRev.24.02.098

1 School of Physics, Peking University, Beijing 100871, China; 2 China Institute of Atomic Energy, Beijing 102413, China

Received Date: 1900-01-01
Rev Recd Date: 1900-01-01
Publish Date: 2007-06-20

Key words:

Abstract: The potential energy surface of the H13 proton in base cytosine of the
DNA molecules is calculated ab initio at the Gaussian98 MP2/6311G(d， p) level. Two potential wells are found. One corre sponds to the normal cytosine， while the other corresponds to its imino tautomer. The bindings of the proton in these wells are stable enough against the thermodisturbance. The motions of the proton in these wells are oscillations around the nearest nitrogen atom like the pendulum， and may move far away from the nitrogen atom to form the hydrogen bond with other bases. The estimated tunneling
probability of the H13 proton from one well to another well shows that the life time of the proton staying in one of these wells is about 6×102 a. It is too long to let tautomers of cytosine be in thermodynamical equilibrium in a room temperature gas phase experiment. The biological significance of these results is discussed.

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