Structures and properties of the planar G center dot C center dot G center dot C tetrads: Ab initio HF and DFT studies

doi:10.1021/jp000741m

CORC > 上海药物研究所 > 中国科学院上海药物研究所 > 新药研究国家重点实验室

	Structures and properties of the planar G center dot C center dot G center dot C tetrads: Ab initio HF and DFT studies
	Gu, JD; Leszczynski, J
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2000-08-10
卷号	104 期号:31 页码:7353-7358
ISSN号	1089-5639
DOI	10.1021/jp000741m
文献子类	Article
英文摘要	To reveal the details of molecular geometries and properties of the GCGC tetrad, reliable quantum chemical methods (HF and DFT) in conjunction with a large basis set (6-311G(d,p)) were used to locate the local minima of the GCGC tetrad structures-and to predict their energies and electrostatic potential maps. The study reveals that both A type forms of the GCGC tetrad form stable structures. The stabilization energies relative to the isolated bases amount to approximately 72 kcal/mol more than was predicted for the isolated G tetrad. The inter GC pair interaction contributes about 17-19 kcal/mol to the total stabilization energy. The large stabilization energies confirm that the stabilization of the tetrads plays a key role in the four-stranded helices. The GCGC-a1 conformer formed through the inter base pair H(N4)-O6 hydrogen bonding is about 2 kcal/mol more stable than the GCGC-a2 form. However, the relative stability of both forms could be affected by the presence of cations that might balance the electrostatic repulsion of the O6-O6' atomic pair in the tetrad. The study also reveals the importance of the cooperative effect of hydrogen bonding in the formation of GCGC tetrads. The presence of the inter base pair hydrogen bond intensifies the intra GC base pair hydrogen bonding by approximately 2 kcal/mol for each GC pair in the tetrads.
WOS关键词	DNA QUADRUPLEX ; BASE-PAIRS ; ENERGIES ; REPEAT ; ASSOCIATION ; EXCHANGE
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000088683600028
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/274585]
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, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 200031, Peoples R China
推荐引用方式 GB/T 7714	Gu, JD,Leszczynski, J. Structures and properties of the planar G center dot C center dot G center dot C tetrads: Ab initio HF and DFT studies[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2000,104(31):7353-7358.
APA	Gu, JD,&Leszczynski, J.(2000).Structures and properties of the planar G center dot C center dot G center dot C tetrads: Ab initio HF and DFT studies.JOURNAL OF PHYSICAL CHEMISTRY A,104(31),7353-7358.
MLA	Gu, JD,et al."Structures and properties of the planar G center dot C center dot G center dot C tetrads: Ab initio HF and DFT studies".JOURNAL OF PHYSICAL CHEMISTRY A 104.31(2000):7353-7358.