Cooperative effects: Stabilization of the isoguanine trimer

doi:10.1021/jp0495951

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

	Cooperative effects: Stabilization of the isoguanine trimer
	Gu, JD; Wang, J ; Leszczynski, J
刊名	JOURNAL OF PHYSICAL CHEMISTRY B
	2004-06-10
卷号	108 期号:23 页码:8017-8022
ISSN号	1520-6106
DOI	10.1021/jp0495951
文献子类	Article
英文摘要	Isoguanine (isoG) trimers have been theoretically studied using the density functional theory to reveal the role of H-bonding in the formation of different base aggregations. Similar to the isoG tetrads, the isoG trimer also adopts diverse conformations. Cooperative effects for the H-bonding in the cyclic isoG trimers have been found to be important. As a result of the strong cooperativity, the conformer characterized by the highest symmetry is the most stable among the possible trimers. Vibration mode analysis reveals the influence of the cooperative effects on the H-bond stretching motion. An atoms-in-molecules study of the H-bonds in the isoG trimers suggests that the electronic density topology of the bifurcated H-bond is insensitive to the cooperative effects. The values of the binding energy, the vibration frequency, and the electronic density topology of the noncyclic isoG trimers demonstrate that there is no cooperativity in these open ring structures.
WOS关键词	HYDROGEN-BONDS ; ELECTRONIC DENSITY ; BASE-PAIRS ; AB-INITIO ; TETRAD ; QUARTETS ; AIM ; OLIGONUCLEOTIDES ; ISOGUANOSINE ; ENERGIES
WOS研究方向	Chemistry
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000221833400070
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/274062]
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	Gu, JD
作者单位	1.Chinese Acad Sci, State Key Lab Drug Res, Drug Design & Discovery Ctr, Shanghai Inst Mat Med, Shanghai 200031, Peoples R China 2.Jackson State Univ, Computat Ctr Mol Struct & Interact, Jackson, MS 39217 USA
推荐引用方式 GB/T 7714	Gu, JD,Wang, J,Leszczynski, J. Cooperative effects: Stabilization of the isoguanine trimer[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2004,108(23):8017-8022.
APA	Gu, JD,Wang, J,&Leszczynski, J.(2004).Cooperative effects: Stabilization of the isoguanine trimer.JOURNAL OF PHYSICAL CHEMISTRY B,108(23),8017-8022.
MLA	Gu, JD,et al."Cooperative effects: Stabilization of the isoguanine trimer".JOURNAL OF PHYSICAL CHEMISTRY B 108.23(2004):8017-8022.