广东工业大学学报 ›› 2005, Vol. 22 ›› Issue (1): 1-6.

• 综合研究 •    下一篇

胸腺嘧啶与Ca~+复合物的稳定结构及电荷分布

  

  1. 广东工业大学应用物理学院； 广东工业大学应用物理学院 广东广州510090； 广东广州510090； 广东广州510090；
  • 出版日期:2005-03-02 发布日期:2005-03-02

Theoretical Study of the stable Structure and Charge Population of Ca~+-Thymine Complex

  1. ( Dept.of Applied Physics,Guangdong University of Technology ,Guangzhou 510090, China)
  • Online:2005-03-02 Published:2005-03-02

HTML

PDF (PC)

2492

摘要： 使用密度泛函理论(DFT)中的B3LYP方法并在6-311+G(2df,2p)基组的水平上,对Ca+和胸腺嘧啶(Thymine)形成的复合物TCa+的结构、稳定性、离子亲和能和电荷分布进行了细致的分析,发现T3与Ca+形成较稳定的结构,且与其它两种同分异构体相比,电荷转移最明显. 

关键词: 密度泛函理论； DNA； 胸腺嘧啶； 电荷迁移； 亲和能；

Abstract: Optimized structure,metal affinities and charge population of thymine-Ca+complex are determined by employing Density Functional Theory（DFT） at a high level of the B3LYP exchange correlation potential in connection with the 6-311+G（2df,2p） basis set.Compared with other tautome of thymine,T3-Ca+is the most stable one and its charge redistribution is most obvious.

Key words: DFT； DNA； thymine； metal ion affinity； charge redistribution；

[1] 胡义华,吴怀选,陈丽,刘美希,王小涓,杨世和.  复合物C6H5CH3…Ar分子间的外部振动频率[J]. 高等学校化学学报. 2003(08)

[2] 计亮年,张黔玲,刘劲刚.  生物医学中DNA的结构、构象、作用机制及其生物功能的研究进展[J]. 中国科学(B辑 化学). 2001(03)

[1]PtoamanVN,,soyferVN.Stabilizationofthepurine.purine.pyrimidineDNAbasetripletsbydivalentmetalcations. J.BiomolStructDyn . 1998

[2] YHHu,XYang,SHYang.Resonanttwo photonionizationspectraofvanderWaalscomplexesp,m,o C6H4F2…NH3(ND3). Chemical Physics . 1999

[3] MeadeJJ,KagyemJF.ElectrontransferthroughDNA:site specificmodificationofduplexDNAwithRutheniumdonors5andacceptors. AngewChemIntEdEngl . 1995

[4] Saenger W.Principles of Nucleic Acid Structure. . 1984

[5] Berlin Y A,Burin A L,Ratner M A.Charge Hopping in DNA. Journal of the American Chemical Society . 2001

[6] Sigel A,Sigel H.Probing of Nucleic Acids by Metal Ion Complexes of small molecules. Metal lons in Biological sytem . 1996

[7] Sigel A,Sigel H.Interactions of Metal Ions with Nudeotides, Nucleic Acids and their constituents. Metal lons in Biological sytem . 1996

[8] Sponer J,Burda J V,Mejzlik P,et al.Hydrogen-bonded trimers of DNA bases and their interaction with metal cations: ab initio quantum-chemical and empirical potential study. J. Biomol. Struct. Dyn . 1997

[9] Sigel H.Interactions of Metal Ions with Nucleotides and Nucleic Acids and their Constituents. Chemical Society Reviews . 1993

[10] Guschlbauerw,Chantot JF,Thiele D.Four-stranded nucleic acid structures 25 years later: from guanosine gels to telomer DNA. J. Biomol. Struct. Dyn . 1990

[11] Sponer J,Sponer J E,Gorb L,et al.Metal-Stabilized Rare Tautomers and Mispairs of DNA Bases: N6-metalated Adenine and N4-metalayed Cytosine. The Journal of Physical Chemistry . 1999

[12] Flood A,Hubbard C,Forde G,et al.Theoretical Ab initio study of the effects of methylation on the nature of hydrogen bonding in A: T base pair. Journal of Biomolecular Structure and Dynamics . 2003

[13] Muller J,Singel R K O,Lippert,B.Heavy metal mutagenicity: insights from bioinorganic model chemistry. Journal of Inorganic Biochemistry . 2000

[14] Nino R,Maririosa T,Andre G.Bond energies and attachments sites of sodium and potassium cations to DNA and RNA nucleic acid bases in the gas phase. Journal of the American Chemical Society . 2001

[15] Russo N,Toscano M,Grand A.Gas-phase theoretical prediction of the metal affinity of copper(I) ion for DNA and RNA bases. Journal of Mass Spectrometry . 2003

[16] VG Zakrzewski,JV Ortiz,DB Pedersen,et al.Theoretical Study of the Structure and Bondingof a Metal-DNA Base Complex: Al-Guanine. The Journal of Physical Chemistry . 2003

[17] Y HHu,X J Wang,S H Yang.Resonant two-photon ionization spectra of fluorotoluene-argon complex. The Journal of Chemical Physics . 2003

[18] Murply C J,Arkin M R,Jenkins Y,et al.Evidence for Fast Photoelectron Transfer Through DNA Intercalation. Science . 1993

[19] Sponer J,Sabat M,Gorb L,et al.The Effect of Metal Binding to the N7 Site of Purine Nucleotides on Their Structure,Energy, and Involvement in Base Pairing. Journal of Physical Chemistry B . 2000
No related articles found!
Viewed
Full text


Abstract

Cited
  Shared   
  Discussed   
No Suggested Reading articles found!
版权所有 © 2017 《广东工业大学学报》编辑部
地址：广州市东风东路729号广东工业大学 邮编：510090
电话：020-37626653,020-37626139,020-37626396
邮箱：xbzrb@gdut.edu.cn
本系统由北京玛格泰克科技发展有限公司设计开发