Isoguanine: From base pair to tetrad

doi:10.1021/jp030798j

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	Isoguanine: From base pair to tetrad
	Gu, JD; Leszczynski, J
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2003-11-06
卷号	107 期号:44 页码:9447-9455
ISSN号	1089-5639
DOI	10.1021/jp030798j
文献子类	Article
英文摘要	Five different isoguanine (isoG) base pairs and five isoG tetrads have been located as the local minima on the potential energy surfaces at the B3LYP/6-311G(d,p) level of theory. An analysis of the isoG base pair enables us to evaluate the hydrogen bond energy in isoG-iosG interactions which is useful in the study of the energy properties of the isoG tetrad. All isoG tetrads in cyclic form are more stable than guanine tetrads. The difference in the stabilization energy between the planar and nonplanar conformers of the isoG tetrad is negligible. With the bond energy assignment, we are able to investigate the cooperative effect of hydrogen bonding in the cyclic tetrads. The cooperative effects of hydrogen bonding are crucial for the highly stabilized isoG tetrads. The balance between proton donation and the accepting of protons in the isoG tetrad governs the cooperative effects. Bifurcated H-bonding is important in the formation of isoG tetrads. They provide alternatives for isoG to develop various stable tetrad conformers which have the potential to create diversity in biological systems. The electrostatic potential (ESP) maps reveal that the nonplanarity of the isoG base pairs originates from the electrostatic repulsion between the monomers in the pair. ESP maps for isoG tetrads also indicate that placing a cation, especially alkali metal ions, in the central area of the isoG tetrads will inevitably lead to the bowl-like structure.
WOS关键词	BONDED G-TETRAD ; DENSITY ; GUANINE ; QUARTETS ; DFT ; HF ; OLIGONUCLEOTIDES ; ISOGUANOSINE ; TETRAPLEXES ; STABILITY
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000186282000025
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/274156]
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, Shangai Inst Biol Sci, Shanghai Inst Mat Med, State Key Lab Drug Res,Drug Design & Discovery Ct, Shanghai 200031, Peoples R China
推荐引用方式 GB/T 7714	Gu, JD,Leszczynski, J. Isoguanine: From base pair to tetrad[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2003,107(44):9447-9455.
APA	Gu, JD,&Leszczynski, J.(2003).Isoguanine: From base pair to tetrad.JOURNAL OF PHYSICAL CHEMISTRY A,107(44),9447-9455.
MLA	Gu, JD,et al."Isoguanine: From base pair to tetrad".JOURNAL OF PHYSICAL CHEMISTRY A 107.44(2003):9447-9455.