INTERACTIONS OF THE NUCLEOTIDES WITH THE METAL IONS Mg2+, Ca2+, Mn2+, Na+, AND K+

被引：9

作者：

Qin, Peng-Hua ^{[1
]}

Lu, Wen-Cai ^{[1
,2
,3
]}

Guo, Pan-Juan ^{[1
]}

Qin, Wei ^{[2
,3
]}

Zhao, Li-Zhen ^{[2
,3
]}

Song, Wei ^{[1
]}

机构：

[1] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130021, Jilin, Peoples R China

[2] Qingdao Univ, Coll Phys, Qingdao 266071, Shandong, Peoples R China

[3] Qingdao Univ, Growing Base State Key Lab, Lab Fiber Mat & Modern Text, Qingdao 266071, Peoples R China

来源：

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY | 2012年 / 11卷 / 06期

基金：

中国国家自然科学基金;

关键词：

Metal ions; nucleotides; vertical excitation energies; TDDFT method; NUCLEIC-ACID BASES; DENSITY-FUNCTIONAL THEORY; HYDROGEN-BONDS; EXCITATION-ENERGIES; AB-INITIO; DNA; RNA; CATIONS; ADENINE; AFFINITY;

D O I：

10.1142/S0219633612500794

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The interactions of the four typical nucleotides with the metal ions Mg2+, Ca2+, Mn2+, Na+, and K+ were studied by using the B3LYP/6-311++G(d,p)//B3LYP/6-31G(d,p) calculations in the PCM model. A lot of initial binding sites of the metal ions were designed and optimized to determine the most stable structures of the metal ion nucleotide compounds. It has been shown that the metal ions tend to attach at the center of the negatively charged atoms of the nucleotides. Furthermore, the vertical excitation energies of the metal ion nucleotide compounds were calculated at the same level with the TDDFT method, and also NBO charges were analyzed to understand the bonding characteristics between the metal ions and the nucleotides. That was also compared with the conclusion in the gas phase.

引用

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页码：1183 / 1199

页数：17

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