Cooperativity in the Self-Assembly of the Guanine Nucleobase into Quartet and Ribbon Structures on Surfaces

Gábor Paragi; Célia Fonseca Guerra

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Cooperativity in the Self-Assembly of the Guanine Nucleobase into Quartet and Ribbon Structures on Surfaces

机译：鸟嘌呤核碱基自组装中的合作与表面上的四重奏和带状结构

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The guanine nucleobase can self-assemble into tetrameric or ribbon structures on surfaces or in solution. The origin for the occurrence of different aggregation patterns has not yet been investigated. Herein, a quantum chemical study on the different self-assembled structures of guanine and xanthine by using dispersion-corrected DFT is presented. Theoretical investigations can be used to explain, from an electronic point of view, the differences between the experimental findings. With quantitative Kohn-Sham molecular orbital theory and the accompanying energy decomposition analysis, the hydrogen-bonding mechanism within the guanine ribbons can be disclosed and the preferred self-assembled structures under different experimental conditions can be explained. An important role of the s-electronic system in the guanine self-assembled structures is revealed as the main factor for the switch between different arrangements on surfaces and in crystals.

机译：鸟嘌呤核碱基可以自组装成表面或溶液上的四聚体或带状结构。尚未研究发生不同聚集模式的原点。这里，介绍了通过使用分散校正的DFT通过使用分散的DFT的鸟嘌呤和黄嘌呤的不同自组装结构的量子化学研究。从电子角度来看，可以使用理论调查来解释实验结果之间的差异。通过定量Kohn-Msh分子轨道理论和伴随能量分解分析，可以公开鸟嘌呤带内的氢键机构，并且可以解释不同实验条件下的优选的自组装结构。 S-Electronic System在鸟嘌呤自组装结构中的重要作用被揭示为在表面上和晶体中不同布置之间的开关的主要因素。

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来源
《Chemistry: A European journal》 |2017年第13期|共9页
作者
Gábor Paragi; Célia Fonseca Guerra;
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作者单位

Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling Vrije Universiteit Amsterdam De Boelelaan 1083 1081 HV Amsterdam (The Netherlands);

Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling Vrije Universiteit Amsterdam De Boelelaan 1083 1081 HV Amsterdam (The Netherlands);

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原文格式 PDF
正文语种 eng
中图分类应用化学;
关键词
cooperative effects; G-quadruplexes; hydrogen bonds; nanostructures; self-assembly;

机译：合作效应;G-quadruplees;氢键;纳米结构;自我组装;

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专利

1. Cooperativity in the Self-Assembly of the Guanine Nucleobase into Quartet and Ribbon Structures on Surfaces [J] . Gábor Paragi, Célia Fonseca Guerra Chemistry: A European journal . 2017,第13期

机译：鸟嘌呤核碱基自组装中的合作与表面上的四重奏和带状结构
2. Self-Assembly at the Prebiotic Solid-Liquid Interface: Structures of Self-Assembled Monolayers of Adenine and Guanine Bases Formed on Inorganic Surfaces [J] . Stephen J. Sowerby, Michael Edelwirth, Wolfgang M. Heckl The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 1998,第29a32期

机译：益生元固液界面处的自组装：无机表面上形成的腺嘌呤和鸟嘌呤碱基的自组装单层结构。
3. Self-Assembly at the Prebiotic Solid-Liquid Interface: Structures of Self-Assembled Monolayers of Adenine and Guanine Bases Formed on Inorganic Surfaces [J] . Stephen J. Sowerby, Michael Edelwirth, Wolfgang M. Heckl The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 1998,第30期

机译：益生元固液界面处的自组装：无机表面上形成的腺嘌呤和鸟嘌呤碱基的自组装单层结构。
4. The Effects of Split Valence Basis Sets on Muon Hyperfine Interaction in Guanine Nucleobase and Nucleotide Structures [C] . Wan Nurfadhilah Zaharim, Shukri Sulaiman, Siti Nuramira Abu Bakar, International Conference on Functional Materials Science . 2019

机译：分裂价基集对鸟嘌呤核碱基和核苷酸结构中的μm杂种相互作用的影响
5. Study of Reaction Dynamics of Protonated/Deprotonated and Radical Cations of Guanine in Nucleobases and Nucleosides: Singlet O2 Oxidation, C8-Water Addition, Cross-linking with Lysine and Base-pair Dissociation [D] . Sun, Yan . 2020

机译：核碱基中鸟嘌呤和核苷酸质子/质子化和自由基阳离子的反应动力学研究：单次O2氧化，C8-水加入，与赖氨酸和碱 - 对解离的交联
6. Halogen-Bonded Guanine Base Pairs Quartets and Ribbons [O] . Nicholas J. Thornton, Tanja van Mourik 2020

机译：卤素键合的鸟嘌呤碱基对四重奏和丝带
7. Inside Cover: Cooperativity in the Self-Assembly of the Guanine Nucleobase into Quartet and Ribbon Structures on Surfaces (Chem. Eur. J. 13/2017) [O] . Gábor Paragi, Célia Fonseca Guerra 2017

机译：内部封面：在鸟嘌呤核碱基自组装中的合作，进入表面的四重奏和带状结构（Chem.Eur。J. 13/2017）
8. MCSCF Potential Energy Surface for the High Barrier Adiabatic L(4)Sigma- Pathway of the 0(+)(Quartet S)+N(2)(X Singlet Sigma Gerade+) becoming NO(+)(X Singlet Sigma+)+N(Quartet S) Reaction [R] . Hopper, D. G. 1979

机译：高阻隔绝热L（4）的mCsCF势能面0（+）（四方s）+ N（2）（X单重态西格玛Gerade +）成为NO（+）（X单重态sigma +）+ N（四方s）反应

Cooperativity in the Self-Assembly of the Guanine Nucleobase into Quartet and Ribbon Structures on Surfaces

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