Isoguanine complexes: Quintet versus tetrad

doi:10.1021/jp022620n

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	Isoguanine complexes: Quintet versus tetrad
	Gu, JD; Leszczynski, J
刊名	JOURNAL OF PHYSICAL CHEMISTRY B
	2003-07-10
卷号	107 期号:27 页码:6609-6613
ISSN号	1520-6106
DOI	10.1021/jp022620n
文献子类	Article
英文摘要	Isoguanine (2-oxo-6-aminoguanine, isoG) quintet and its cation (Na+ and K+) complexes have been investigated by density functional theory (DFT) in order to understand the formation and stability of the high-order self-pairing of isoG systems. The comparison of the relative stability of the quintet with that of the tetrad indicates preferential formation of the isoG tetrad in the absence of metal ions. This preference is governed by the entropy of the system as revealed in this study. The large interaction energy evaluated for complexes of cations with the isoG quintet suggests that metal ions are crucial for regulating the strand association. This study also provides direct evidence for the orbital interaction between K+ and the surrounding oxygen atoms in the tetrad and quintet complexes.
WOS关键词	SELF-ASSEMBLED IONOPHORES ; DENSITY ; QUARTETS ; GUANINE ; OLIGONUCLEOTIDES ; ISOGUANOSINE ; ENERGIES ; DFT ; HF
WOS研究方向	Chemistry
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000183921300019
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/274210]
专题	新药研究国家重点实验室中科院受体结构与功能重点实验室
通讯作者	Leszczynski, J
作者单位	1.Jackson State Univ, Dept Chem, Computat Ctr Mol Struct & Interact, Jackson, MS 39217 USA 2.Chinese Acad Sci, Drug Design & Discovery Ctr, State Key Lab Drug Res, Shanghai Inst Biol Sci, Shanghai 200031, Peoples R China
推荐引用方式 GB/T 7714	Gu, JD,Leszczynski, J. Isoguanine complexes: Quintet versus tetrad[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2003,107(27):6609-6613.
APA	Gu, JD,&Leszczynski, J.(2003).Isoguanine complexes: Quintet versus tetrad.JOURNAL OF PHYSICAL CHEMISTRY B,107(27),6609-6613.
MLA	Gu, JD,et al."Isoguanine complexes: Quintet versus tetrad".JOURNAL OF PHYSICAL CHEMISTRY B 107.27(2003):6609-6613.