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The Stability of the Complexes Combined by Metal Ions Na+ 、K+ 、Ca2+ 、Mg2+ 、Zn2+) and DNA Bases（A、T、G、C） Isomer

Author: YangAiBin
Tutor: AiHongQi
School: Jinan University
Course: Physical and chemical
Keywords: Metal ions DNA Base PCM Model Stability Solvent Effect
CLC: O641.4
Type: Master's thesis
Year: 2010
Downloads: 29
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Abstract


Solvent effect narrows the complex difference between the relative free energy at most extent, and binding energy plays a decisive role in the stability order of the complex and strain energy plays a certain contributions for the stability of the complex ; monovalent metal ions Na+, K+ are consistented with the stability of the isomers of adenine in liquid, and divalent metal ions Ca2+, Mg2+, Zn2+ are quite different for the stability of adenine isomers,it shows their different laws. It is not difficult to find that the liquid bonding strength of the complex in general are less than gas because of the role of solvent effect from the data in Table 2, so the effect of solvent reduces binding energy of complexes in the liquid solvent. In the gas-liquid two-phase, strain energy makes small effect for systems of stability of monovalent metal and divalent metal which does not cause substantial changes in the stability of the order , but the strain energy of divalent metal generally greater than monovalent metal, and the strain energy of the liquid be generally smaller than that of the gas, therefore, solvent effect not only reduces the combination of strength of the complex in the liquid phase, but also reduces the deformation of adenine isomer in the liquid phase.The order of stability are roughly same for the complexes formed with divalent metal ion and thymine complexes in liquid, and T-Ca2+system and the T-Mg2+ system are basically consisted with the stability of monovalent metal system, especially consistented with both ends of the complex in the stability order, but T-Zn2+ system changes greatly, which has a great relationship with the structure of Zn2+. Only the stability of complexes formated with a small number of high-energy isomers of thymine and divalent metal increases ; the stability order of complexes in phase have taken place great changes compared with that in gas , solvent effect have great effect on the stability of the divalent metal complex.Comprehensive analysis,the impact of one price of metal ions （Na+, K+） to the Stability of the Cytosine Isomers is Consistent in liquid,especially for the top 5 of the stability of the cytosine. The impact of a price of metal ions to the Cytosine Isomers which is more Stable is less affected,it is only cause the reverse of the stable order of the Local isomer,it has a great impact to the Cytosine Isomers which has high energy in the liquid and these Cytosine Isomers will be stable,such as .compared to the one price of metal ions,the impact of the Divalent metal ions is More obvious to the Stability of the Cytosine Isomers. the impact of the three metal to the Cytosine Isomers are different ,the impact of the Ca2+ to the Cytosine Isomers is less affected in the Divalent metal ions and it has little effect to the Stability of the top 5 Isomers of Cytosine,but some Isomers with high energy are stable with the exist of Ca2+. Compared to Ca2+, the Mg2+ has a different impact to the stability of Cytosine Isomers.the difference is the impact to the stability of Cytosine Isomers which has high energy,such as C6、C7, Ca2+ has a large contribution to the stability of the Cytosine Isomers,but Mg2+ is Contrary. Zn2+ has the Maximum impact to the stability of Cytosine Isomers in the Divalent metal ions.the stability of the Cytosine Isomers has a great change with the addition of Mg2+,not only to the high-energy Cytosine Isomers*（C8）,but to the Isomers which is more stable,such as C1,the Complex is formed of five metal ions and Cytosine in the liquid, in the cytosines （Corresponding to the most stability complex ）,but CnZn2+corresponding C2Zn2+.Comprehensive analysis found that divalent metal ion （Na+, K+） had a rule effect for the stability of isomer of guanine in the liquid phase: and had the same effect for stable isomer of guanine and two kinds of metal ions can both made part of the high-energy isomer stabilized for the high-energy guanine heterogeneous body, but the effect of isomer configuration are not identical. Divalent metal ions (Ca2+, Mg2+, Zn2+) show their different rules for the effect of the stability of guanine Isomers, but the most stable structures of two metal ions Ca2+, Mg2+ system are consisted with a price of metal at the most stable structures corresponding guanine isomers . A metal ion （Na+, K+） and divalent metal ions (Ca2+, Mg2+, Zn2+) show their different rules on the stability of guanine isomers, a metal ions on guanine isomers stability is the same, divalent metal ions on the stability is consistented with guanine isomers. But the most stable structure of the guanine isomers are G1 in the complexes formed by five isomers of metal ions and guanine.

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