Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-form
文献类型：期刊论文
| 作者 | Gu, Jiande1 ; Wang, Jing2; Xie, Yaoming3; Leszczynski, Jerzy2; Schaefer, Henry F., III3
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| 刊名 | JOURNAL OF COMPUTATIONAL CHEMISTRY
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| 出版日期 | 2012-03-30 |
| 卷号 | 33期号:8页码:817-821 |
| 关键词 | DNA As-substitution DFT calculation electron affinity |
| ISSN号 | 0192-8651 |
| DOI | 10.1002/jcc.22880 |
| 文献子类 | Article |
| 英文摘要 | The suggestion that phosphorus/arsenic replacement in DNA can play a role in living things has generated great controversy (Wolfe-Simon et al., Science 2011, 332, 1163). Examined here theoretically are substitution effects on WatsonCrick base pairing and base stacking patterns in realistic DNA subunits. Using duplex DNA models deoxyguanylyl-3',5'-deoxycytidine ([dGpdC]2) and deoxycytidyly-3',5'-deoxyguanosine ([dCpdG)]2), this research reveals that the geometric variations caused by the As/P exchange are small and are limited to the phosphate/arsenate groups. As/P replacement leads to alterations of similar to 0.15 angstrom in P/As?O bond lengths and less than 1.5 degrees variations in O?P/As?O angles. The WatsonCrick base pairing and base stacking patterns are independent of the As/P replacement. The vertical electron detachment energies are also largely unaffected. However, the electron capture ability of the DNA units is improved by the As substitution. The arsenate is found to be the main electron acceptor in As-DNA. The results are relevant to the possible existence of viable As-DNAs, at least in the guanine and cytosine (GC)-related B-form DNA. (c) 2012 Wiley Periodicals, Inc. J Comput Chem, 2012 |
| WOS关键词 | MINNESOTA DENSITY FUNCTIONALS ; PERFORMANCE ; BACKBONE |
| 资助项目 | U.S. National Science Foundation[CHE-1054286] ; NSF CREST[9805465] ; National Science & Technology Major Project "Key New Drug Creation and Manufacturing Program," China[2009ZX09301-001] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000300688900001 |
| 出版者 | WILEY-BLACKWELL |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/278145]  |
| 专题 | 药物发现与设计中心 |
| 通讯作者 | Gu, Jiande |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Biol Sci, Shanghai Inst Mat Med, Drug Design & Discovery Ctr,State Key Lab Drug Re, Shanghai 201203, Peoples R China; 2.Jackson State Univ, Dept Chem, Computat Ctr Mol Struct & Interact, Jackson, MS 39217 USA; 3.Univ Georgia, Ctr Computat Quantum Chem, Athens, GA 30602 USA |
| 推荐引用方式 GB/T 7714 | Gu, Jiande,Wang, Jing,Xie, Yaoming,et al. Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-form[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2012,33(8):817-821. |
| APA | Gu, Jiande,Wang, Jing,Xie, Yaoming,Leszczynski, Jerzy,&Schaefer, Henry F., III.(2012).Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-form.JOURNAL OF COMPUTATIONAL CHEMISTRY,33(8),817-821. |
| MLA | Gu, Jiande,et al."Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-form".JOURNAL OF COMPUTATIONAL CHEMISTRY 33.8(2012):817-821. |
入库方式： OAI收割
来源：上海药物研究所
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