Electron Attachment to a Hydrated DNA Duplex: The Dinucleoside Phosphate Deoxyguanylyl-3 ',5 '-Deoxycytidine

doi:10.1002/chem.201001306

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	Electron Attachment to a Hydrated DNA Duplex: The Dinucleoside Phosphate Deoxyguanylyl-3 ',5 '-Deoxycytidine
	Gu, Jiande2 ; Wong, Ning-Bew 3; Xie, Yaoming 1; Schaefer, F. Henry, III 1
刊名	CHEMISTRY-A EUROPEAN JOURNAL
	2010
卷号	16 期号:44 页码:13155-13162
关键词	computational chemistry DNA electron affinity electron transfer helical structures proton transfer
ISSN号	0947-6539
DOI	10.1002/chem.201001306
文献子类	Article
英文摘要	The minimal essential section of DNA helices, the dinucleoside phosphate deoxyguanylyl 3`,5 -deoxycytidine dimer octahydrate, [dGpdC](2), has been constructed, fully optimized, and analyzed by using quantum chemical methods at the B3LYP/6-31 + G(d,p) level of theory Study of the electrons attached to [dGpdC](2) reveals that DNA double strands are capable of capturing low-energy electrons and forming electronically stable radical anions The relatively large vertical electron affinity (VEA) predicted for [dGpdC](2) (0 38 eV) indicates that the cytosine bases are good electron cap tors in DNA double strands The structure, charge distribution, and molecular orbital analysis for the fully optimized radical anion [dGpdC](2)(-) suggest that the extra electron tends to be redistributed to one of the cytosine base moieties, in an electronically stable structure (with adiabatic electron affinity (AEA) 1 14 eV and vertical detachment energy (VDE) 2 20 eV) The structural features of the optimized radical anion [dGpdC](2)(-) also suggest the probability of interstrand proton transfer The interstrand proton transfer leads to a distonic radical anion [d(G-H)pdC d(C+H)pdG](-), which contains one deprotonated guanine anion and one protonated cytosine radical This distonic radical anion is predicted to be more stable than [dGpdC](2)(-) Therefore, experimental evidence for electron attachment to the DNA double helices should be related to [d(G-H)pdC d-(C+H)pdG](-) complexes, for which the VDE might be as high as 2 7 eV (in dry conditions) to 3 3 eV (in fully hydrated conditions) Effects of the polarizable medium have been found to be important for increasing the electron capture ability of the dGpdC dimer The ultimate AEA value for cytosine in DNA duplexes is predicted to be 2 03 eV in aqueous solution
资助项目	U S National Science Foundation, China[CHE 0749868] ; National Science & Technology Major Project Key New Drug Creation and Manufacturing Program China[2009ZX09301 001]
WOS关键词	LOW-ENERGY ELECTRONS ; THYMINE BASE-PAIR ; GLYCOSIDIC BOND-CLEAVAGE ; THEORETICAL AB-INITIO ; FUNCTIONAL THEORY DFT ; AQUEOUS-SOLUTION ; PROTON-TRANSFER ; STRAND BREAKS ; PYRIMIDINE NUCLEOTIDES ; DENSITY FUNCTIONALS
WOS研究方向	Chemistry
语种	英语
出版者	WILEY-V C H VERLAG GMBH
WOS记录号	WOS:000285230000019
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/279012]
专题	药物发现与设计中心中科院受体结构与功能重点实验室新药研究国家重点实验室
通讯作者	Gu, Jiande
作者单位	1.Univ Georgia, Ctr Computat Quantum Chem, Athens, GA 30602 USA 2.Shanghai Inst Biol Sci CAS, Drug Design & Discovery Ctr, State Key Lab Drug Res, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China; 3.City Univ Hong Kong, Dept Biol & Chem, Kowloon, Hong Kong, Peoples R China;
推荐引用方式 GB/T 7714	Gu, Jiande,Wong, Ning-Bew,Xie, Yaoming,et al. Electron Attachment to a Hydrated DNA Duplex: The Dinucleoside Phosphate Deoxyguanylyl-3 ',5 '-Deoxycytidine[J]. CHEMISTRY-A EUROPEAN JOURNAL,2010,16(44):13155-13162.
APA	Gu, Jiande,Wong, Ning-Bew,Xie, Yaoming,&Schaefer, F. Henry, III.(2010).Electron Attachment to a Hydrated DNA Duplex: The Dinucleoside Phosphate Deoxyguanylyl-3 ',5 '-Deoxycytidine.CHEMISTRY-A EUROPEAN JOURNAL,16(44),13155-13162.
MLA	Gu, Jiande,et al."Electron Attachment to a Hydrated DNA Duplex: The Dinucleoside Phosphate Deoxyguanylyl-3 ',5 '-Deoxycytidine".CHEMISTRY-A EUROPEAN JOURNAL 16.44(2010):13155-13162.